****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 6 ---------------------- ---------------------- 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 1.2602658300 0.0000000000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 0.0000000000 -1.2602658300 0.0000000000 Atom n. 3 Z = 1.0000000000 Atom coordinates: 0.0000000000 2.3234597600 1.7428767200 Atom n. 4 Z = 1.0000000000 Atom coordinates: 0.0000000000 -2.3234597600 1.7428767200 Atom n. 5 Z = 1.0000000000 Atom coordinates: 0.0000000000 2.3234597600 -1.7428767200 Atom n. 6 Z = 1.0000000000 Atom coordinates: 0.0000000000 -2.3234597600 -1.7428767200 ------------------ Nuclear repulsion energy = 33.4093139458 ------------------ 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 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. 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 ------------------ Atom n. 5 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. 6 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 64 ------------------ ------------------ Number of basis functions 210 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.000000 0.666904 0.000000 2 6 C 0.000000 -0.666904 0.000000 3 1 H 0.000000 1.229522 0.922291 4 1 H 0.000000 -1.229522 0.922291 5 1 H 0.000000 1.229522 -0.922291 6 1 H 0.000000 -1.229522 -0.922291 ----------------------------------------------------------------------- Nuclear repulsion : 33.4093115264 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-5 S 0.0000 1.2603 0.0000 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 1.2603 0.0000 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 1.2603 0.0000 1.09700000e+00 1.00000000e+00 3.18000000e-01 1.00000000e+00 1.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 36-55 F 0.0000 1.2603 0.0000 7.61000000e-01 1.00000000e+00 2.68000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 56-60 S 0.0000 -1.2603 0.0000 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 ----------------------------------------------------------------------- 61-72 P 0.0000 -1.2603 0.0000 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 ----------------------------------------------------------------------- 73-90 D 0.0000 -1.2603 0.0000 1.09700000e+00 1.00000000e+00 3.18000000e-01 1.00000000e+00 1.00000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 91-110F 0.0000 -1.2603 0.0000 7.61000000e-01 1.00000000e+00 2.68000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 111-114S 0.0000 2.3235 1.7429 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 2.3235 1.7429 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 124-135D 0.0000 2.3235 1.7429 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 136-139S 0.0000 -2.3235 1.7429 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 -2.3235 1.7429 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 149-160D 0.0000 -2.3235 1.7429 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 161-164S 0.0000 2.3235 -1.7429 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 ----------------------------------------------------------------------- 165-173P 0.0000 2.3235 -1.7429 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 174-185D 0.0000 2.3235 -1.7429 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 186-189S 0.0000 -2.3235 -1.7429 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 ----------------------------------------------------------------------- 190-198P 0.0000 -2.3235 -1.7429 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 199-210D 0.0000 -2.3235 -1.7429 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 2068 significant shell pairs computed in 0.675004 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 90 100 110 111 112 113 114 117 120 123 129 135 136 137 138 139 142 145 148 154 160 161 162 163 164 167 170 173 179 185 186 187 188 189 192 195 198 204 Computed ERIs in 250.365228 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 183.910 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 5.5914551993681974E-007 ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -40.0149609868 | 1.403420 | 0.022684 | | 2 | -91.6003285666 | 1.057351 | 0.135858 | | 3 | -76.1519441155 | 0.565039 | 0.102219 | | 4 | -76.4775939244 | 0.574981 | 0.097685 | | 5 | -80.3400966808 | 0.585098 | 0.229475 | | 6 | -79.8772854604 | 0.254202 | 0.360136 | | 7 | -78.5798965257 | 0.051871 | 0.408701 | | 8 | -78.0588700063 | 0.005537 | 0.408353 | | 9 | -78.0616080780 | 0.001064 | 0.408327 | | 10 | -78.0660011291 | 0.000247 | 0.408512 | | 11 | -78.0651609371 | 0.000038 | 0.408529 | | 12 | -78.0651373963 | 0.000008 | 0.408535 | | 13 | -78.0651137378 | 0.000001 | 0.408534 | | 14 | -78.0651191663 | 0.000000 | 0.408534 | | 15 | -78.0651187317 | 0.000000 | 0.408534 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -170.1356290251 Kinetic energy = 77.9495188591 Potential energy = -248.0851478842 ----------------------------------------- Two-electron energy = 58.6611963476 Coulomb energy = 70.4127613189 Exchange energy = -11.7515649712 ----------------------------------------- Electronic energy = -111.4744326775 Nuclear repulsion = 33.4093139458 Hartree-Fock energy = -78.0651187317 ----------------------------------------- HF HOMO energy (eV) = -10.256804 HF LUMO energy (eV) = 0.859983 HF HOMO-LUMO gap (eV) = 11.116786 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.70673964 -0.70704609 -0.01480644 0.00678967 0.00000000 2 -0.00191114 -0.00160082 0.62076469 -0.49473182 0.00000000 3 -0.03529418 -0.03553615 0.08496054 -0.07036042 0.00000000 4 0.04684103 0.06731806 -0.23259450 0.32424474 -0.00000000 5 0.00225271 0.00389694 0.02390924 -0.10760982 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00116395 -0.00260529 -0.18093382 -0.25292992 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49953272 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00262759 0.00777567 -0.02290429 -0.13675172 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.21521805 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.01229746 -0.01486482 -0.12111485 0.09900049 -0.00000000 14 0.00000000 0.00000000 -0.00000000 0.00000000 -0.12081844 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00031261 -0.00115085 -0.00121683 0.01338444 -0.00000000 17 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00472248 18 -0.00098802 -0.00107085 -0.00660267 0.00417825 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21 -0.00151608 -0.00166303 0.01589721 -0.00008154 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00538287 23 -0.00154730 -0.00156791 0.00204411 -0.01120034 0.00000000 24 -0.00616952 -0.00739237 -0.00491716 0.00489244 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.00916334 -0.00979619 0.02850163 -0.00257325 0.00000000 28 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02303340 29 -0.01065429 -0.00807110 0.02599950 -0.04110540 0.00000000 30 0.00070364 0.00211644 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00262759 0.00777567 0.02290429 -0.13675172 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 -0.21521805 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 -0.01229746 -0.01486481 0.12111483 0.09900049 -0.00000000 69 0.00000000 0.00000000 0.00000000 -0.00000000 -0.12081844 70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71 -0.00031261 -0.00115085 0.00121682 0.01338444 -0.00000000 72 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00472248 73 -0.00098802 0.00107085 -0.00660267 -0.00417825 0.00000000 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76 -0.00151608 0.00166303 0.01589721 0.00008154 0.00000000 77 0.00000000 0.00000000 0.00000000 0.00000000 0.00538287 78 -0.00154730 0.00156791 0.00204411 0.01120034 0.00000000 79 -0.00616952 0.00739237 -0.00491716 -0.00489244 0.00000000 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 -0.00916334 0.00979619 0.02850163 0.00257325 0.00000000 83 0.00000000 0.00000000 -0.00000000 0.00000000 0.02303340 84 -0.01065429 0.00807110 0.02599950 0.04110540 0.00000000 85 0.00070364 -0.00211644 -0.03412023 -0.06733629 0.00000000 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 0.00168154 -0.00729176 -0.04294417 -0.09058310 0.00000000 89 0.00000000 0.00000000 -0.00000000 0.00000000 0.01926546 90 0.00593397 -0.00444688 -0.09460995 -0.17781807 0.00000000 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00031255 -0.00041265 0.00088166 -0.00092160 0.00000000 93 0.00000000 0.00000000 0.00000000 0.00000000 -0.00128207 94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 0.00048467 -0.00035468 0.01114053 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0.53117600 -0.40063383 0.23622734 -0.52669873 -0.74764368 159 0.47250951 -0.47857609 0.16265509 -0.82068865 -0.58821014 160 0.10734598 -0.02858088 0.14669782 0.44819332 -0.02948552 161 -1.37711732 1.31527999 2.98059478 -1.43415754 0.96956826 162 7.82767974 -7.30366829 -19.84222851 11.38260748 -11.57125529 163 13.45422781 17.96176483 0.25663353 -25.37139917 24.25140382 164 0.62649694 -0.37054265 -0.40284356 0.10101174 -0.13583926 165 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 166 0.16697419 -0.06132243 -0.06003756 -0.05223500 -0.02020004 167 -0.17168157 0.11899404 0.12701451 -0.00894753 0.09653953 168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169 -2.10897124 1.82277852 3.64186015 -2.49638204 1.35708612 170 3.01855269 -2.66764707 -5.22173038 4.28758723 -3.07602791 171 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172 -1.54664565 -2.22292043 0.93047674 3.78887451 -3.03606443 173 2.68047764 1.24661770 -0.09956158 -2.80141478 2.13597662 174 -0.15905917 0.17342945 0.45509419 -0.31088547 0.12155299 175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 177 -0.14635567 0.08390614 0.17956495 -0.17562121 0.14125662 178 -0.12839277 0.17006607 0.26103697 -0.25497065 0.04233907 179 -0.03452927 0.00133035 0.15009787 0.06780345 0.07485707 180 -0.70939609 0.59833436 0.82375735 -0.64988238 0.18973896 181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 183 -0.53117600 0.40063383 0.23622734 -0.52669873 0.74764368 184 -0.47250951 0.47857609 0.16265509 -0.82068865 0.58821014 185 -0.10734599 0.02858088 0.14669782 0.44819332 0.02948552 186 -1.37711732 -1.31527999 -2.98059478 -1.43415754 -0.96956826 187 7.82767974 7.30366829 19.84222851 11.38260748 11.57125529 188 13.45422765 -17.96176480 -0.25663353 -25.37139913 -24.25140382 189 0.62649694 0.37054265 0.40284356 0.10101174 0.13583926 190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191 -0.16697419 -0.06132243 -0.06003756 0.05223500 -0.02020004 192 -0.17168157 -0.11899404 -0.12701451 -0.00894753 -0.09653953 193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194 2.10897124 1.82277852 3.64186015 2.49638204 1.35708612 195 3.01855269 2.66764707 5.22173038 4.28758723 3.07602791 196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197 1.54664563 -2.22292043 0.93047674 -3.78887451 -3.03606443 198 2.68047762 -1.24661770 0.09956158 -2.80141477 -2.13597662 199 -0.15905917 -0.17342945 -0.45509419 -0.31088547 -0.12155299 200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 202 -0.14635567 -0.08390614 -0.17956495 -0.17562121 -0.14125662 203 0.12839277 0.17006607 0.26103697 0.25497065 0.04233907 204 -0.03452927 -0.00133035 -0.15009787 0.06780345 -0.07485707 205 -0.70939609 -0.59833436 -0.82375735 -0.64988238 -0.18973896 206 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 208 -0.53117600 -0.40063383 -0.23622734 -0.52669873 -0.74764368 209 0.47250951 0.47857609 0.16265509 0.82068865 0.58821014 210 -0.10734598 -0.02858088 -0.14669782 0.44819332 -0.02948552 --------------------------------------- MO energies --------------------------------------- 1 1 -11.23085911 2 -11.22914632 3 -1.03429166 4 -0.79389999 5 -0.64474115 6 -0.58791414 7 -0.50883518 8 -0.37693058 9 0.03160377 10 0.04015212 11 0.04189656 12 0.05958967 13 0.09162671 14 0.09234074 15 0.10315151 16 0.11836665 17 0.13645945 18 0.14323546 19 0.17014079 20 0.17032912 21 0.17386803 22 0.18681598 23 0.23983992 24 0.24018582 25 0.25288326 26 0.29236782 27 0.29596988 28 0.31273194 29 0.31438397 30 0.33089363 31 0.34921309 32 0.34953009 33 0.36259689 34 0.38076507 35 0.38909822 36 0.40130783 37 0.40283021 38 0.40305826 39 0.42743776 40 0.43423296 41 0.44686529 42 0.44842353 43 0.45184892 44 0.45843938 45 0.46570175 46 0.51315519 47 0.52563610 48 0.59447986 49 0.59669744 50 0.62554543 51 0.63028021 52 0.63259340 53 0.67896171 54 0.69573329 55 0.69914619 56 0.72736051 57 0.73123768 58 0.76502622 59 0.83758970 60 0.86205815 61 0.86752877 62 0.87211263 63 0.88312487 64 0.89248197 65 0.90063140 66 0.90449480 67 0.90455642 68 0.95677397 69 0.95906779 70 0.99283604 71 0.99637206 72 1.00788235 73 1.00917711 74 1.01548295 75 1.08021781 76 1.08622106 77 1.09141228 78 1.11753467 79 1.13023430 80 1.13185628 81 1.15168127 82 1.16233318 83 1.21920165 84 1.25850283 85 1.27217864 86 1.29630278 87 1.33553058 88 1.34682884 89 1.35666260 90 1.38253764 91 1.39453802 92 1.40543598 93 1.44140307 94 1.47038650 95 1.47089898 96 1.48213557 97 1.49458364 98 1.50557742 99 1.54475460 100 1.56554603 101 1.60914106 102 1.66936530 103 1.72366515 104 1.72908855 105 1.73902582 106 1.78499813 107 1.82062553 108 1.90846046 109 1.94331223 110 1.95407579 111 1.96502718 112 1.97315845 113 1.99414408 114 2.04039415 115 2.07516117 116 2.11987437 117 2.14747023 118 2.15727690 119 2.17746976 120 2.24814079 121 2.29632427 122 2.32093076 123 2.36445064 124 2.37705312 125 2.40953401 126 2.46494367 127 2.60399845 128 2.66396836 129 2.87514578 130 3.20020091 131 3.25826552 132 3.28962236 133 3.40085011 134 3.40441827 135 3.40672184 136 3.42560406 137 3.45068898 138 3.45785342 139 3.49388662 140 3.51981202 141 3.62131925 142 3.67149451 143 3.68484995 144 3.69965163 145 3.74250626 146 3.75122379 147 3.75893210 148 3.80239437 149 3.87407588 150 3.90991463 151 3.93152794 152 3.98096139 153 4.00425465 154 4.01817596 155 4.09124813 156 4.13759188 157 4.14622242 158 4.15972325 159 4.21825144 160 4.22372937 161 4.29544975 162 4.33752897 163 4.38482614 164 4.38643057 165 4.39211561 166 4.51164665 167 4.69698223 168 4.70647386 169 4.74495702 170 4.81218241 171 4.83296271 172 4.93930469 173 4.96040656 174 4.97780765 175 4.99135422 176 5.04464898 177 5.09170129 178 5.13273766 179 5.21101778 180 5.24949396 181 5.27145403 182 5.33033101 183 5.34880301 184 5.47057491 185 5.49806541 186 5.58433840 187 5.65054402 188 5.65522327 189 5.79080888 190 5.81102339 191 6.04798215 192 6.13573184 193 6.39721731 194 6.76555817 195 6.92700362 196 6.97434007 197 7.08214046 198 7.27176636 199 7.63960504 200 7.89762551 201 8.03581318 202 8.72122084 203 8.72946065 204 9.11949334 205 9.98039741 206 10.42477893 207 10.94750802 208 11.02294374 209 29.09181634 210 34.78089135 Total CPU time for RHF = 39.586 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 2229.977 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 | -305.607243 | 11.175438 | 0.818333 | -296.462010 | | 2 | -305.560635 | 10.899090 | 0.536625 | -299.711913 | | 3 | -28.144510 | 3.093400 | 0.730589 | -25.884507 | | 4 | -21.603119 | 1.354820 | 0.894253 | -20.391568 | | 5 | -17.544300 | 0.640589 | 0.916612 | -16.957128 | | 6 | -15.997959 | 0.537709 | 0.925816 | -15.500139 | | 7 | -13.846111 | 0.141683 | 0.935103 | -13.713622 | | 8 | -10.256804 | -0.515769 | 0.936153 | -10.739642 | | 9 | 0.859983 | -0.114285 | 0.995823 | 0.746175 | | 10 | 1.092595 | -0.078062 | 0.997098 | 1.014759 | | 11 | 1.140064 | -0.070338 | 0.997488 | 1.069902 | | 12 | 1.621518 | -0.037890 | 0.998562 | 1.583682 | | 13 | 2.493290 | -0.366706 | 0.985795 | 2.131793 | | 14 | 2.512720 | -0.196219 | 0.992686 | 2.317936 | | 15 | 2.806896 | -0.137293 | 0.995212 | 2.670260 | | 16 | 3.220921 | -0.142028 | 0.994987 | 3.079604 | | 17 | 3.713251 | -0.277529 | 0.990300 | 3.438414 | | 18 | 3.897635 | -0.244328 | 0.991834 | 3.655302 | | 19 | 4.629767 | -0.208731 | 0.992602 | 4.422580 | | 20 | 4.634891 | -0.188192 | 0.993171 | 4.447985 | | 21 | 4.731190 | -1.080241 | 0.961453 | 3.692589 | | 22 | 5.083522 | -0.462253 | 0.984602 | 4.628386 | | 23 | 6.526377 | -0.492837 | 0.983621 | 6.041612 | | 24 | 6.535789 | -0.489198 | 0.984147 | 6.054347 | | 25 | 6.881304 | -0.378236 | 0.986561 | 6.508151 | | 26 | 7.955734 | -0.331465 | 0.987756 | 7.628327 | | 27 | 8.053751 | -0.518223 | 0.983173 | 7.544248 | | 28 | 8.509870 | -0.472935 | 0.984555 | 8.044239 | | 29 | 8.554824 | -0.475505 | 0.983767 | 8.087038 | | 30 | 9.004074 | -0.343284 | 0.988597 | 8.664705 | | 31 | 9.502572 | -0.426348 | 0.985725 | 9.082310 | | 32 | 9.511198 | -0.336410 | 0.988074 | 9.178800 | | 33 | 9.866764 | -0.228980 | 0.991471 | 9.639737 | | 34 | 10.361145 | -0.541603 | 0.982266 | 9.829147 | | 35 | 10.587902 | -0.867482 | 0.968666 | 9.747602 | | 36 | 10.920142 | -0.596853 | 0.975174 | 10.338107 | | 37 | 10.961568 | -0.532890 | 0.979299 | 10.439709 | | 38 | 10.967774 | -0.581936 | 0.980214 | 10.397352 | | 39 | 11.631174 | -0.482167 | 0.982243 | 11.157569 | | 40 | 11.816081 | -0.734719 | 0.976157 | 11.098879 | | 41 | 12.159824 | -1.051436 | 0.969239 | 11.140731 | | 42 | 12.202226 | -0.370065 | 0.984626 | 11.837850 | | 43 | 12.295435 | -0.522049 | 0.982118 | 11.782722 | | 44 | 12.474771 | -0.599122 | 0.978692 | 11.888414 | | 45 | 12.672390 | -0.870174 | 0.963352 | 11.834106 | | 46 | 13.963664 | -0.580573 | 0.977987 | 13.395872 | | 47 | 14.303287 | -0.490554 | 0.965544 | 13.829635 | | 48 | 16.176621 | -0.705766 | 0.967363 | 15.493890 | | 49 | 16.236964 | -1.379604 | 0.948526 | 14.928375 | | 50 | 17.021958 | -0.855608 | 0.915971 | 16.238246 | | 51 | 17.150798 | -0.526610 | 0.946009 | 16.652620 | | 52 | 17.213743 | -1.066156 | 0.824441 | 16.334761 | | 53 | 18.475489 | -0.559207 | 0.951709 | 17.943287 | | 54 | 18.931867 | -0.646281 | 0.948109 | 18.319123 | | 55 | 19.024737 | -0.891918 | 0.950146 | 18.177284 | | 56 | 19.792487 | -0.998324 | 0.866364 | 18.927576 | | 57 | 19.897991 | -1.463014 | 0.842049 | 18.666062 | | 58 | 20.817424 | -0.890077 | 0.585591 | 20.296203 | | 59 | 22.791977 | -0.905099 | 0.851582 | 22.021211 | | 60 | 23.457797 | -1.332943 | 0.715979 | 22.503438 | | 61 | 23.606660 | -1.216821 | 0.712708 | 22.739423 | | 62 | 23.731393 | -1.192010 | 0.651494 | 22.954806 | | 63 | 24.031052 | -1.126886 | 0.850735 | 23.072370 | | 64 | 24.285671 | -0.836513 | 0.838029 | 23.584649 | | 65 | 24.507429 | -1.486219 | 0.706910 | 23.456806 | | 66 | 24.612557 | -1.612861 | 0.639547 | 23.581057 | | 67 | 24.614234 | -1.397248 | 0.633480 | 23.729106 | | 68 | 26.035146 | -1.426821 | 0.629883 | 25.136415 | | 69 | 26.097564 | -1.574623 | 0.483489 | 25.336251 | | 70 | 27.016445 | -2.242484 | 0.641417 | 25.578077 | | 71 | 27.112665 | -1.498315 | 0.596274 | 26.219258 | | 72 | 27.425876 | -1.294380 | 0.692270 | 26.529816 | | 73 | 27.461108 | -1.124727 | 0.563285 | 26.827566 | | 74 | 27.632698 | -0.817591 | 0.788827 | 26.987760 | | 75 | 29.394224 | -0.870962 | 0.613315 | 28.860050 | | 76 | 29.557580 | -1.355337 | 0.384849 | 29.035980 | | 77 | 29.698841 | -1.300369 | 0.522851 | 29.018942 | | 78 | 30.409667 | -0.943413 | 0.521786 | 29.917408 | | 79 | 30.755242 | -1.229250 | 0.600238 | 30.017399 | | 80 | 30.799378 | -1.676551 | 0.457561 | 30.032253 | | 81 | 31.338844 | -1.238761 | 0.453159 | 30.777488 | | 82 | 31.628697 | -1.267654 | 0.562232 | 30.915982 | | 83 | 33.176167 | -2.181934 | 0.434059 | 32.229079 | | 84 | 34.245606 | -1.872892 | 0.349129 | 33.591726 | | 85 | 34.617744 | -2.012964 | 0.397710 | 33.817168 | | 86 | 35.274195 | -2.006684 | 0.287284 | 34.697706 | | 87 | 36.341638 | -1.542406 | 0.286399 | 35.899895 | | 88 | 36.649079 | -1.697003 | 0.389046 | 35.988868 | | 89 | 36.916670 | -1.471801 | 0.442535 | 36.265347 | | 90 | 37.620765 | -1.155377 | 0.502069 | 37.040686 | | 91 | 37.947312 | -1.272533 | 0.367514 | 37.479639 | | 92 | 38.243861 | -1.707220 | 0.317026 | 37.702628 | | 93 | 39.222575 | -2.134963 | 0.365050 | 38.443207 | | 94 | 40.011255 | -1.826921 | 0.395066 | 39.289500 | | 95 | 40.025200 | -2.261929 | 0.368150 | 39.192471 | | 96 | 40.330963 | -1.870270 | 0.315620 | 39.740669 | | 97 | 40.669692 | -2.393078 | 0.358865 | 39.810900 | | 98 | 40.968848 | -1.656259 | 0.344210 | 40.398746 | | 99 | 42.034914 | -1.753121 | 0.358471 | 41.406470 | | 100 | 42.600677 | -1.380178 | 0.284892 | 42.207476 | | 101 | 43.786958 | -1.628496 | 0.381358 | 43.165919 | | 102 | 45.425744 | -1.923075 | 0.330958 | 44.789286 | | 103 | 46.903318 | -1.553882 | 0.281143 | 46.466455 | | 104 | 47.050896 | -1.052332 | 0.218024 | 46.821462 | | 105 | 47.321303 | -1.763607 | 0.268838 | 46.847178 | | 106 | 48.572273 | -2.468381 | 0.219040 | 48.031600 | | 107 | 49.541744 | -2.723806 | 0.175932 | 49.062539 | | 108 | 51.931854 | -2.541252 | 0.219675 | 51.373604 | | 109 | 52.880219 | -2.203232 | 0.139066 | 52.573824 | | 110 | 53.173111 | -1.933646 | 0.115245 | 52.950268 | | 111 | 53.471113 | -2.408036 | 0.151719 | 53.105769 | | 112 | 53.692376 | -2.438676 | 0.202655 | 53.198166 | | 113 | 54.263424 | -2.357723 | 0.131191 | 53.954112 | | 114 | 55.521953 | -1.499153 | 0.253751 | 55.141542 | | 115 | 56.468012 | -1.628734 | 0.130530 | 56.255412 | | 116 | 57.684720 | -2.645626 | 0.144814 | 57.301596 | | 117 | 58.435641 | -1.727342 | 0.174592 | 58.134061 | | 118 | 58.702494 | -2.154665 | 0.166070 | 58.344670 | | 119 | 59.251970 | -2.534732 | 0.122898 | 58.940458 | | 120 | 61.175027 | -1.203992 | 0.188754 | 60.947769 | | 121 | 62.486166 | -1.354321 | 0.206161 | 62.206958 | | 122 | 63.155743 | -2.163974 | 0.156849 | 62.816326 | | 123 | 64.339979 | -2.109277 | 0.120144 | 64.086562 | | 124 | 64.682910 | -2.354793 | 0.144152 | 64.343462 | | 125 | 65.566760 | -3.181872 | 0.093386 | 65.269616 | | 126 | 67.074534 | -2.823286 | 0.118980 | 66.738618 | | 127 | 70.858407 | -2.930407 | 0.166622 | 70.370138 | | 128 | 72.490271 | -2.708767 | 0.103386 | 72.210222 | | 129 | 78.236702 | -3.799873 | 0.077761 | 77.941221 | | 130 | 87.081902 | -2.508122 | 0.063953 | 86.921499 | | 131 | 88.661921 | -2.774224 | 0.109116 | 88.359209 | | 132 | 89.515184 | -1.290267 | 0.070559 | 89.424144 | | 133 | 92.541845 | -4.698780 | 0.068569 | 92.219655 | | 134 | 92.638940 | -3.293256 | 0.114889 | 92.260580 | | 135 | 92.701623 | -1.094616 | 0.114144 | 92.576679 | | 136 | 93.215434 | -1.620266 | 0.077364 | 93.090084 | | 137 | 93.898030 | -2.365316 | 0.064082 | 93.746456 | | 138 | 94.092984 | -2.097211 | 0.164360 | 93.748287 | | 139 | 95.073498 | -2.038270 | 0.117311 | 94.834385 | | 140 | 95.778964 | -2.663809 | 0.092390 | 95.532855 | | 141 | 98.541116 | -2.463039 | 0.123073 | 98.237982 | | 142 | 99.906454 | -2.563504 | 0.081897 | 99.696511 | | 143 | 100.269874 | -2.961606 | 0.113730 | 99.933049 | | 144 | 100.672649 | -2.647900 | 0.071956 | 100.482117 | | 145 | 101.838783 | -1.925086 | 0.089379 | 101.666720 | | 146 | 102.075999 | -2.414145 | 0.129946 | 101.762289 | | 147 | 102.285752 | -2.358676 | 0.089152 | 102.075471 | | 148 | 103.468421 | -1.693569 | 0.095001 | 103.307531 | | 149 | 105.418974 | -1.229537 | 0.126823 | 105.263041 | | 150 | 106.394196 | -2.384445 | 0.081617 | 106.199584 | | 151 | 106.982324 | -2.038902 | 0.080573 | 106.818044 | | 152 | 108.327477 | -1.990381 | 0.201210 | 107.926992 | | 153 | 108.961319 | -3.805384 | 0.087714 | 108.627535 | | 154 | 109.340137 | -2.323121 | 0.149070 | 108.993830 | | 155 | 111.328532 | 0.724557 | 0.041508 | 111.358607 | | 156 | 112.589610 | -2.072784 | 0.106630 | 112.368589 | | 157 | 112.824459 | -2.102002 | 0.101816 | 112.610442 | | 158 | 113.191835 | -2.317645 | 0.078970 | 113.008812 | | 159 | 114.784468 | -1.799240 | 0.066808 | 114.664265 | | 160 | 114.933530 | -2.223633 | 0.165875 | 114.564685 | | 161 | 116.885141 | -2.021158 | 0.090681 | 116.701861 | | 162 | 118.030175 | -0.859047 | 0.079073 | 117.962247 | | 163 | 119.317197 | -1.601269 | 0.104195 | 119.150352 | | 164 | 119.360856 | -3.099152 | 0.144223 | 118.913886 | | 165 | 119.515553 | -1.818272 | 0.139368 | 119.262144 | | 166 | 122.768159 | -2.656135 | 0.145987 | 122.380397 | | 167 | 127.811397 | -2.010039 | 0.221439 | 127.366295 | | 168 | 128.069677 | -1.045257 | 0.080762 | 127.985260 | | 169 | 129.116857 | -2.778631 | 0.072023 | 128.916731 | | 170 | 130.946153 | -1.888814 | 0.263739 | 130.448000 | | 171 | 131.511614 | -3.269277 | 0.083293 | 131.239306 | | 172 | 134.405327 | -2.734599 | 0.282994 | 133.631451 | | 173 | 134.979538 | -2.836791 | 0.077209 | 134.760513 | | 174 | 135.453046 | -0.305170 | 0.069266 | 135.431908 | | 175 | 135.821666 | -3.776746 | 0.074771 | 135.539274 | | 176 | 137.271891 | -2.474083 | 0.087136 | 137.056309 | | 177 | 138.552249 | -2.849000 | 0.131078 | 138.178807 | | 178 | 139.668906 | -3.318846 | 0.125896 | 139.251076 | | 179 | 141.799016 | -2.350880 | 0.209837 | 141.305715 | | 180 | 142.846007 | -1.727676 | 0.141214 | 142.602034 | | 181 | 143.443570 | -0.557793 | 0.068696 | 143.405252 | | 182 | 145.045695 | -2.591963 | 0.160414 | 144.629907 | | 183 | 145.548343 | 0.004886 | 0.047304 | 145.548575 | | 184 | 148.861926 | -2.457142 | 0.078783 | 148.668344 | | 185 | 149.609980 | -4.271172 | 0.049462 | 149.398720 | | 186 | 151.957588 | -2.949146 | 0.057131 | 151.789099 | | 187 | 153.759135 | -2.462358 | 0.099264 | 153.514712 | | 188 | 153.886463 | -1.645746 | 0.048915 | 153.805962 | | 189 | 157.575936 | -3.467539 | 0.112425 | 157.186096 | | 190 | 158.126001 | -2.325879 | 0.090012 | 157.916643 | | 191 | 164.573977 | -2.702064 | 0.066716 | 164.393707 | | 192 | 166.961768 | -1.980428 | 0.106933 | 166.749995 | | 193 | 174.077150 | -0.810402 | 0.142623 | 173.961568 | | 194 | 184.100215 | -0.103392 | 0.056520 | 184.094371 | | 195 | 188.493369 | 0.162422 | 0.049007 | 188.501329 | | 196 | 189.781460 | -1.160767 | 0.065951 | 189.704906 | | 197 | 192.714858 | -0.182980 | 0.111549 | 192.694447 | | 198 | 197.874842 | -4.240526 | 0.062563 | 197.609540 | | 199 | 207.884242 | -1.337870 | 0.290041 | 207.496204 | | 200 | 214.905336 | 0.204471 | 0.140155 | 214.933994 | | 201 | 218.665614 | -1.817658 | 0.114860 | 218.456838 | | 202 | 237.316507 | -0.491354 | 0.073837 | 237.280227 | | 203 | 237.540724 | -0.171015 | 0.161439 | 237.513115 | | 204 | 248.154054 | -2.608892 | 0.107362 | 247.873957 | | 205 | 271.580447 | -2.443749 | 0.268032 | 270.925443 | | 206 | 283.672684 | -2.741029 | 0.242044 | 283.009234 | | 207 | 297.896867 | -5.406391 | 0.157860 | 297.043416 | | 208 | 299.949577 | -6.993984 | 0.124613 | 299.078038 | | 209 | 791.628645 | -7.121138 | 0.500401 | 788.065219 | | 210 | 946.436261 | -2.716417 | 0.646006 | 944.681438 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -10.739642 G0W0 LUMO energy (eV): 0.746175 G0W0 HOMO-LUMO gap (eV): 11.485816 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.5218136635 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.5218136635 Tr@RPA@G0W0 total energy = -78.5869323952 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.280930 | 7.644483 | | 2 | 0.300609 | 8.179990 | | 3 | 0.304692 | 8.291090 | | 4 | 0.306990 | 8.353622 | | 5 | 0.329853 | 8.975750 | | 6 | 0.344897 | 9.385128 | | 7 | 0.346093 | 9.417675 | | 8 | 0.349523 | 9.511016 | | 9 | 0.371644 | 10.112938 | | 10 | 0.376579 | 10.247241 | | 11 | 0.379544 | 10.327922 | | 12 | 0.384568 | 10.464625 | | 13 | 0.385574 | 10.492017 | | 14 | 0.386625 | 10.520594 | | 15 | 0.400896 | 10.908930 | | 16 | 0.411499 | 11.197470 | | 17 | 0.414386 | 11.276025 | | 18 | 0.415100 | 11.295434 | | 19 | 0.420279 | 11.436381 | | 20 | 0.421891 | 11.480250 | | 21 | 0.423479 | 11.523458 | | 22 | 0.434138 | 11.813498 | | 23 | 0.450033 | 12.246014 | | 24 | 0.453408 | 12.337861 | | 25 | 0.456953 | 12.434336 | | 26 | 0.462976 | 12.598209 | | 27 | 0.463625 | 12.615885 | | 28 | 0.469721 | 12.781751 | | 29 | 0.477933 | 13.005220 | | 30 | 0.478106 | 13.009923 | | 31 | 0.482614 | 13.132604 | | 32 | 0.485713 | 13.216927 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 7.644483 eV -------------------------------- 8 -> 9 = -0.637323 8 -> 15 = -0.093058 8 -> 17 = 0.261933 8 -> 22 = -0.112198 -------------------------------- Excitation n. 2: 8.179990 eV -------------------------------- 8 -> 13 = -0.605755 8 -> 21 = 0.361596 -------------------------------- Excitation n. 3: 8.291090 eV -------------------------------- 8 -> 11 = 0.631439 8 -> 18 = -0.298109 8 -> 24 = 0.074265 -------------------------------- Excitation n. 4: 8.353622 eV -------------------------------- 8 -> 10 = -0.641579 8 -> 16 = -0.235826 8 -> 19 = 0.163510 -------------------------------- Excitation n. 5: 8.975750 eV -------------------------------- 8 -> 14 = 0.699646 -------------------------------- Excitation n. 6: 9.385128 eV -------------------------------- 8 -> 12 = 0.668168 8 -> 20 = -0.224793 -------------------------------- Excitation n. 7: 9.417675 eV -------------------------------- 8 -> 9 = -0.156487 8 -> 15 = 0.643901 8 -> 22 = 0.170973 8 -> 27 = -0.159824 -------------------------------- Excitation n. 8: 9.511016 eV -------------------------------- 7 -> 13 = -0.480743 7 -> 21 = 0.507415 7 -> 35 = -0.080537 -------------------------------- Excitation n. 9: 10.112938 eV -------------------------------- 8 -> 13 = 0.362751 8 -> 21 = 0.594406 8 -> 35 = -0.074862 -------------------------------- Excitation n. 10: 10.247241 eV -------------------------------- 8 -> 15 = 0.102102 8 -> 17 = -0.367344 8 -> 22 = -0.576279 8 -> 31 = -0.094923 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.485816 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 7.644483 7.616053 -0.028429 1.003543 2 8.179990 8.025200 -0.154790 1.021847 3 8.291090 8.261620 -0.029470 1.003357 4 8.353622 8.340359 -0.013263 1.001482 5 8.975750 8.945370 -0.030380 1.004244 6 9.385128 9.378470 -0.006658 1.000690 7 9.417675 9.395992 -0.021683 1.002293 8 9.511016 9.276628 -0.234388 1.021318 9 10.112938 10.032171 -0.080767 1.010714 10 10.247241 10.204767 -0.042474 1.005092 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.240261 | 6.537824 | | 2 | 0.279825 | 7.614426 | | 3 | 0.306387 | 8.337225 | | 4 | 0.307244 | 8.360535 | | 5 | 0.322032 | 8.762931 | | 6 | 0.345183 | 9.392899 | | 7 | 0.345902 | 9.412477 | | 8 | 0.356492 | 9.700645 | | 9 | 0.361304 | 9.831596 | | 10 | 0.364669 | 9.923160 | | 11 | 0.381575 | 10.383192 | | 12 | 0.384302 | 10.457386 | | 13 | 0.385647 | 10.494001 | | 14 | 0.389258 | 10.592244 | | 15 | 0.409229 | 11.135699 | | 16 | 0.410447 | 11.168833 | | 17 | 0.411112 | 11.186928 | | 18 | 0.414954 | 11.291470 | | 19 | 0.425261 | 11.571928 | | 20 | 0.425413 | 11.576068 | | 21 | 0.426446 | 11.604196 | | 22 | 0.436604 | 11.880608 | | 23 | 0.446579 | 12.152026 | | 24 | 0.450112 | 12.248178 | | 25 | 0.456908 | 12.433097 | | 26 | 0.459903 | 12.514594 | | 27 | 0.473225 | 12.877106 | | 28 | 0.475619 | 12.942265 | | 29 | 0.477977 | 13.006404 | | 30 | 0.477982 | 13.006542 | | 31 | 0.479602 | 13.050630 | | 32 | 0.485547 | 13.212417 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 6.537824 eV -------------------------------- 8 -> 13 = -0.492250 8 -> 21 = 0.502894 8 -> 35 = -0.071137 -------------------------------- Excitation n. 2: 7.614426 eV -------------------------------- 8 -> 9 = 0.633836 8 -> 15 = 0.100269 8 -> 17 = -0.277981 8 -> 22 = 0.076512 -------------------------------- Excitation n. 3: 8.337225 eV -------------------------------- 8 -> 10 = 0.641149 8 -> 16 = 0.238737 8 -> 19 = -0.161244 -------------------------------- Excitation n. 4: 8.360535 eV -------------------------------- 8 -> 11 = -0.644182 8 -> 18 = 0.279315 -------------------------------- Excitation n. 5: 8.762931 eV -------------------------------- 8 -> 14 = 0.698153 8 -> 29 = -0.087688 -------------------------------- Excitation n. 6: 9.392899 eV -------------------------------- 8 -> 12 = 0.671375 8 -> 20 = -0.217161 -------------------------------- Excitation n. 7: 9.412477 eV -------------------------------- 8 -> 9 = -0.168629 8 -> 15 = 0.651384 8 -> 17 = -0.097379 8 -> 22 = 0.098122 8 -> 27 = -0.162885 -------------------------------- Excitation n. 8: 9.700645 eV -------------------------------- 7 -> 13 = -0.498828 7 -> 21 = 0.494604 -------------------------------- Excitation n. 9: 9.831596 eV -------------------------------- 8 -> 13 = 0.506989 8 -> 21 = 0.481019 8 -> 35 = -0.098637 -------------------------------- Excitation n. 10: 9.923160 eV -------------------------------- 8 -> 9 = -0.110127 8 -> 17 = -0.383575 8 -> 22 = -0.556513 8 -> 31 = -0.139520 8 -> 40 = 0.088616 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.485816 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 6.537824 5.848911 -0.688913 1.064616 2 7.614426 7.552265 -0.062161 1.007609 3 8.337225 8.309113 -0.028111 1.002988 4 8.360535 8.313532 -0.047003 1.006014 5 8.762931 8.682941 -0.079990 1.010756 6 9.392899 9.382908 -0.009991 1.001097 7 9.412477 9.372284 -0.040193 1.004163 8 9.700645 9.286339 -0.414306 1.041080 9 9.831596 9.727917 -0.103679 1.009773 10 9.923160 9.813590 -0.109570 1.011530 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.3681219982 Tr@BSE@G0W0 correlation energy (triplet) = -0.0705848947 Tr@BSE@G0W0 correlation energy = -0.4387068928 Tr@BSE@G0W0 total energy = -78.5038256245 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 7413.962 seconds Total CPU time for QuAcK = 9885.889 seconds