****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 8 ---------------------- ---------------------- Number of spin-up electron 15 Number of spin-down electron 15 Total number of electron 30 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: -1.1164507200 -0.6834878300 0.0000000000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 1.2064784700 0.8371456400 0.0000000000 Atom n. 3 Z = 6.0000000000 Atom coordinates: 3.4683105900 -0.2887263600 0.0000000000 Atom n. 4 Z = 8.0000000000 Atom coordinates: -3.2366641500 0.1918720300 0.0000000000 Atom n. 5 Z = 1.0000000000 Atom coordinates: -0.8061385800 -2.7474733800 0.0000000000 Atom n. 6 Z = 1.0000000000 Atom coordinates: 0.9869981300 2.8661351100 0.0000000000 Atom n. 7 Z = 1.0000000000 Atom coordinates: 5.2093086400 0.7744356000 0.0000000000 Atom n. 8 Z = 1.0000000000 Atom coordinates: 3.6095155900 -2.3300074900 0.0000000000 ------------------ Nuclear repulsion energy = 103.1886512969 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 3 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 6665.0000000000 0.0006920000 1000.0000000000 0.0053290000 228.0000000000 0.0270770000 64.7100000000 0.1017180000 21.0600000000 0.2747400000 7.4950000000 0.4485640000 2.7970000000 0.2850740000 0.5215000000 0.0152040000 s-type shell with K = 8 Exponents Contraction 6665.0000000000 -0.0001460000 1000.0000000000 -0.0011540000 228.0000000000 -0.0057250000 64.7100000000 -0.0233120000 21.0600000000 -0.0639550000 7.4950000000 -0.1499810000 2.7970000000 -0.1272620000 0.5215000000 0.5445290000 s-type shell with K = 1 Exponents Contraction 0.1596000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0469000000 1.0000000000 p-type shell with K = 3 Exponents Contraction 9.4390000000 0.0381090000 2.0020000000 0.2094800000 0.5456000000 0.5085570000 p-type shell with K = 1 Exponents Contraction 0.1517000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0404100000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.5500000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.1510000000 1.0000000000 ------------------ Atom n. 4 number of shells 9 ------------------ s-type shell with K = 8 Exponents Contraction 11720.0000000000 0.0007100000 1759.0000000000 0.0054700000 400.8000000000 0.0278370000 113.7000000000 0.1048000000 37.0300000000 0.2830620000 13.2700000000 0.4487190000 5.0250000000 0.2709520000 1.0130000000 0.0154580000 s-type shell with K = 8 Exponents Contraction 11720.0000000000 -0.0001600000 1759.0000000000 -0.0012630000 400.8000000000 -0.0062670000 113.7000000000 -0.0257160000 37.0300000000 -0.0709240000 13.2700000000 -0.1654110000 5.0250000000 -0.1169550000 1.0130000000 0.5573680000 s-type shell with K = 1 Exponents Contraction 0.3023000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0789600000 1.0000000000 p-type shell with K = 3 Exponents Contraction 17.7000000000 0.0430180000 3.8540000000 0.2289130000 1.0460000000 0.5087280000 p-type shell with K = 1 Exponents Contraction 0.2753000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.0685600000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.1850000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3320000000 1.0000000000 ------------------ Atom n. 5 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 6 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 7 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Atom n. 8 number of shells 5 ------------------ s-type shell with K = 3 Exponents Contraction 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s-type shell with K = 1 Exponents Contraction 0.1220000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0297400000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.7270000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1410000000 1.0000000000 ------------------ Number of shells 56 ------------------ ------------------ Number of basis functions 136 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C -0.590800 -0.361686 0.000000 2 6 C 0.638441 0.442998 0.000000 3 6 C 1.835351 -0.152787 0.000000 4 8 O -1.712769 0.101534 0.000000 5 1 H -0.426590 -1.453900 0.000000 6 1 H 0.522297 1.516693 0.000000 7 1 H 2.756648 0.409814 0.000000 8 1 H 1.910074 -1.232987 0.000000 ----------------------------------------------------------------------- Nuclear repulsion : 103.188643824 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S -1.1165 -0.6835 0.0000 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P -1.1165 -0.6835 0.0000 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D -1.1165 -0.6835 0.0000 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 1.2065 0.8371 0.0000 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 1.2065 0.8371 0.0000 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 1.2065 0.8371 0.0000 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 51-54 S 3.4683 -0.2887 0.0000 6.66500000e+03 6.92000000e-04 1.00000000e+03 5.32900000e-03 2.28000000e+02 2.70770000e-02 6.47100000e+01 1.01718000e-01 2.10600000e+01 2.74740000e-01 7.49500000e+00 4.48564000e-01 2.79700000e+00 2.85074000e-01 5.21500000e-01 1.52040000e-02 6.66500000e+03 -1.46000000e-04 1.00000000e+03 -1.15400000e-03 2.28000000e+02 -5.72500000e-03 6.47100000e+01 -2.33120000e-02 2.10600000e+01 -6.39550000e-02 7.49500000e+00 -1.49981000e-01 2.79700000e+00 -1.27262000e-01 5.21500000e-01 5.44529000e-01 1.59600000e-01 1.00000000e+00 4.69000000e-02 1.00000000e+00 ----------------------------------------------------------------------- 55-63 P 3.4683 -0.2887 0.0000 9.43900000e+00 3.81090000e-02 2.00200000e+00 2.09480000e-01 5.45600000e-01 5.08557000e-01 1.51700000e-01 1.00000000e+00 4.04100000e-02 1.00000000e+00 ----------------------------------------------------------------------- 64-75 D 3.4683 -0.2887 0.0000 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 76-79 S -3.2367 0.1919 0.0000 1.17200000e+04 7.10000000e-04 1.75900000e+03 5.47000000e-03 4.00800000e+02 2.78370000e-02 1.13700000e+02 1.04800000e-01 3.70300000e+01 2.83062000e-01 1.32700000e+01 4.48719000e-01 5.02500000e+00 2.70952000e-01 1.01300000e+00 1.54580000e-02 1.17200000e+04 -1.60000000e-04 1.75900000e+03 -1.26300000e-03 4.00800000e+02 -6.26700000e-03 1.13700000e+02 -2.57160000e-02 3.70300000e+01 -7.09240000e-02 1.32700000e+01 -1.65411000e-01 5.02500000e+00 -1.16955000e-01 1.01300000e+00 5.57368000e-01 3.02300000e-01 1.00000000e+00 7.89600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 80-88 P -3.2367 0.1919 0.0000 1.77000000e+01 4.30180000e-02 3.85400000e+00 2.28913000e-01 1.04600000e+00 5.08728000e-01 2.75300000e-01 1.00000000e+00 6.85600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 89-100D -3.2367 0.1919 0.0000 1.18500000e+00 1.00000000e+00 3.32000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 101-103S -0.8061 -2.7475 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 104-109P -0.8061 -2.7475 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 110-112S 0.9870 2.8661 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 113-118P 0.9870 2.8661 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 119-121S 5.2093 0.7744 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 122-127P 5.2093 0.7744 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 128-130S 3.6095 -2.3300 0.0000 1.30100000e+01 1.96850000e-02 1.96200000e+00 1.37977000e-01 4.44600000e-01 4.78148000e-01 1.22000000e-01 1.00000000e+00 2.97400000e-02 1.00000000e+00 ----------------------------------------------------------------------- 131-136P 3.6095 -2.3300 0.0000 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 1574 significant shell pairs computed in 0.148372 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 50 51 52 53 54 57 60 63 69 75 76 77 78 79 82 85 88 94 100 101 102 103 106 109 110 111 112 115 118 119 120 121 124 127 128 129 130 133 Computed ERIs in 52.785866 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 30.648 seconds ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -146.9391408834 | 0.965728 | 0.042569 | | 2 | -158.5658838317 | 1.819848 | 0.009258 | | 3 | -212.8230729933 | 1.208459 | 0.055871 | | 4 | -185.8976516780 | 0.424051 | 0.030392 | | 5 | -189.7932841870 | 0.608932 | 0.045240 | | 6 | -198.0812861863 | 0.497361 | 0.286742 | | 7 | -190.2729791226 | 0.114674 | 0.428730 | | 8 | -190.7352022374 | 0.041832 | 0.431562 | | 9 | -190.8246722931 | 0.010553 | 0.432575 | | 10 | -190.7833524573 | 0.002762 | 0.431953 | | 11 | -190.7847615890 | 0.000662 | 0.431543 | | 12 | -190.7925617296 | 0.000261 | 0.431900 | | 13 | -190.7893959103 | 0.000111 | 0.431789 | | 14 | -190.7904948344 | 0.000045 | 0.431791 | | 15 | -190.7902233656 | 0.000026 | 0.431793 | | 16 | -190.7902233908 | 0.000004 | 0.431792 | | 17 | -190.7902395456 | 0.000002 | 0.431791 | | 18 | -190.7902380231 | 0.000001 | 0.431792 | | 19 | -190.7902360906 | 0.000000 | 0.431792 | | 20 | -190.7902385110 | 0.000000 | 0.431792 | | 21 | -190.7902371872 | 0.000000 | 0.431792 | | 22 | -190.7902374484 | 0.000000 | 0.431792 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -462.9168544263 Kinetic energy = 190.4855427232 Potential energy = -653.4023971494 ----------------------------------------- Two-electron energy = 168.9379656810 Coulomb energy = 194.0942422140 Exchange energy = -25.1562765330 ----------------------------------------- Electronic energy = -293.9788887453 Nuclear repulsion = 103.1886512969 Hartree-Fock energy = -190.7902374484 ----------------------------------------- HF HOMO energy (eV) = -10.919675 HF LUMO energy (eV) = 0.829975 HF HOMO-LUMO gap (eV) = 11.749650 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.00003633 -1.00219576 -0.00030402 -0.00494479 -0.01571375 2 -0.00023365 -0.01221477 -0.00004837 0.00042606 0.43622211 3 -0.00760039 0.00249729 0.00950871 0.00313181 0.02801234 4 -0.00889890 0.00473704 0.00860700 0.00657091 -0.10750128 5 0.00030912 0.00081349 -0.00002698 0.00040588 -0.24928120 6 -0.00009822 -0.00057677 0.00004572 0.00030501 0.11364551 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 -0.00264412 0.00103765 0.00384145 0.00121623 -0.01330155 9 -0.00286924 0.00089973 0.00279272 0.00146385 0.03727684 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 -0.00049756 0.00043149 0.00166829 0.00116019 -0.00521969 12 -0.00148897 0.00187016 0.00186537 0.00111623 -0.00973270 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 0.00063309 0.00089878 0.00018367 0.00004637 0.03272444 15 -0.00030053 0.00014841 -0.00002222 0.00001192 -0.02542410 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.00000951 0.00142024 -0.00005049 -0.00009471 -0.01716054 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00013115 0.00187165 -0.00001762 0.00001455 -0.01942796 20 0.00063185 -0.00162020 0.00062331 -0.00026472 -0.06234479 21 -0.00157133 -0.00038061 0.00143930 0.00071614 0.03039931 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00061944 -0.00335396 0.00137017 0.00030508 -0.04442443 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00033306 -0.00267333 0.00036041 -0.00031950 -0.01634923 26 -0.00002061 -0.00496118 0.05505412 1.00055706 -0.00171226 27 -0.00006109 -0.00053694 0.00117873 0.01266546 0.07520263 28 -0.00055475 0.00686297 -0.00795862 -0.00374450 -0.00675832 29 0.00663767 0.00307808 -0.00415288 -0.01607987 0.05943533 30 -0.00003102 0.00036404 0.00049887 -0.00018017 -0.03776345 31 -0.00007260 0.00025250 -0.00027260 -0.00030776 -0.01606667 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33 -0.00724161 0.00387766 0.00664110 0.00279027 -0.00469013 34 0.00101415 -0.00084111 -0.00034995 0.00026377 0.00010325 35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36 -0.00151518 0.00417476 0.00318328 -0.00034905 -0.01577157 37 -0.00215062 -0.00083287 0.00108459 0.00326226 -0.02260884 38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39 0.00022179 -0.00004633 0.00009154 -0.00132192 0.01105075 40 -0.00000553 -0.00004199 -0.00021595 -0.00010058 0.00486294 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.00018935 0.00016999 -0.00024622 -0.00163536 -0.00469073 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00002181 -0.00002969 -0.00005256 -0.00200666 -0.00122175 45 0.00042109 0.00176260 -0.00212677 0.00157215 0.01082230 46 0.00195163 -0.00114264 -0.00216254 -0.00112761 0.00011147 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.00101287 0.00024897 -0.00075537 0.00336653 -0.00140767 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 -0.00011202 0.00047283 -0.00063103 0.00281544 0.00069953 51 -0.00008371 0.00003757 1.00050370 -0.05526946 -0.00078194 52 -0.00028577 0.00021599 0.01221606 -0.00010495 0.01445899 53 0.00618337 -0.00902007 -0.00262964 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0.04423464 16 0.00000000 17 -0.06090240 18 0.00000000 19 -0.10932475 20 -0.85553398 21 3.87248673 22 0.00000000 23 2.09850067 24 0.00000000 25 1.03595141 26 0.07616360 27 0.23370187 28 -13.61520489 29 -7.99990871 30 -0.07472604 31 0.03232378 32 0.00000000 33 6.00966628 34 2.11643127 35 0.00000000 36 0.95146371 37 2.04937411 38 0.00000000 39 -0.08782639 40 0.00885099 41 0.00000000 42 0.11873797 43 0.00000000 44 0.04763779 45 -2.10956786 46 -1.75934918 47 0.00000000 48 -0.81866887 49 0.00000000 50 -0.62933795 51 0.05622689 52 0.17881931 53 2.50916326 54 3.71117318 55 0.00842551 56 0.03371619 57 0.00000000 58 -0.04267318 59 0.08286416 60 0.00000000 61 -0.94445346 62 -0.22858387 63 0.00000000 64 0.00326402 65 -0.05431197 66 0.00000000 67 -0.00290453 68 0.00000000 69 0.02024350 70 1.23561604 71 0.12857429 72 0.00000000 73 1.17442291 74 0.00000000 75 0.40145337 76 2.95790187 77 7.21175203 78 -8.27910877 79 -1.98290053 80 -0.24597500 81 0.09201204 82 0.00000000 83 1.81653981 84 -0.70604073 85 0.00000000 86 0.24244093 87 -0.08542734 88 0.00000000 89 2.34377444 90 0.00612475 91 0.00000000 92 2.32152567 93 0.00000000 94 2.22622473 95 5.06356024 96 -0.08006854 97 0.00000000 98 5.06727426 99 0.00000000 100 5.38054815 101 0.03367294 102 -3.92125428 103 0.22410105 104 0.10881951 105 0.04828185 106 0.00000000 107 0.78669501 108 -1.09127331 109 0.00000000 110 -0.14109606 111 2.61457035 112 -1.19329557 113 -0.02880927 114 0.02454543 115 0.00000000 116 0.21329923 117 -1.01925724 118 0.00000000 119 0.00372487 120 -2.12508427 121 0.23561968 122 -0.04148034 123 -0.03007259 124 0.00000000 125 0.35161589 126 0.20990920 127 0.00000000 128 -0.07450048 129 -1.79157572 130 0.04319533 131 0.01001813 132 0.04093073 133 0.00000000 134 -0.18100108 135 -0.40807507 136 0.00000000 --------------------------------------- MO energies --------------------------------------- 1 1 -20.56871332 2 -11.34474627 3 -11.28006272 4 -11.26494353 5 -1.39650382 6 -1.09354361 7 -0.89065415 8 -0.79102611 9 -0.67499401 10 -0.66937020 11 -0.60691660 12 -0.56194647 13 -0.54375133 14 -0.43199863 15 -0.40129067 16 0.03050101 17 0.04228259 18 0.05060259 19 0.06550014 20 0.06762434 21 0.09553112 22 0.10693208 23 0.12829101 24 0.12956434 25 0.14620897 26 0.15147186 27 0.15509043 28 0.15751724 29 0.16695336 30 0.18564358 31 0.20717842 32 0.23136681 33 0.23743591 34 0.28080072 35 0.28296964 36 0.29566164 37 0.30774338 38 0.34067955 39 0.34389337 40 0.35469685 41 0.36820818 42 0.39534101 43 0.39538929 44 0.42031044 45 0.43234396 46 0.44222401 47 0.47251827 48 0.49931775 49 0.50199386 50 0.53192301 51 0.54188756 52 0.55483590 53 0.57372597 54 0.58785704 55 0.59909762 56 0.60139044 57 0.60892117 58 0.64167186 59 0.65456722 60 0.65859854 61 0.67087707 62 0.69797486 63 0.73810569 64 0.75400780 65 0.78175133 66 0.80549383 67 0.81280502 68 0.81907564 69 0.84247080 70 0.84288712 71 0.86237055 72 0.89445115 73 0.89458061 74 0.91163013 75 0.95861301 76 0.96194028 77 1.06842414 78 1.09929440 79 1.10864983 80 1.25010087 81 1.25714945 82 1.29463595 83 1.29550713 84 1.34606602 85 1.37859999 86 1.41004624 87 1.45331687 88 1.46379017 89 1.54114344 90 1.55839361 91 1.56127215 92 1.59018609 93 1.61434964 94 1.66947497 95 1.69325845 96 1.71053633 97 1.76141223 98 1.76914511 99 1.84733064 100 1.85607125 101 1.89104632 102 1.93263234 103 1.99432438 104 2.02565835 105 2.04677693 106 2.06794228 107 2.13715049 108 2.15062382 109 2.18163598 110 2.18773772 111 2.20087430 112 2.25446774 113 2.32540582 114 2.38590128 115 2.40102827 116 2.45010254 117 2.47535945 118 2.60375516 119 2.63908389 120 2.73764146 121 2.76746029 122 2.83375552 123 2.94018676 124 3.19000719 125 3.29945309 126 3.60916758 127 3.73133513 128 3.77051283 129 3.81231821 130 3.98054258 131 4.08994031 132 4.91306455 133 5.33242264 134 5.55759528 135 5.66990162 136 10.49654204 Total CPU time for RHF = 8.729 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 155.017 seconds ************************************************ | One-shot G0W0 calculation | ************************************************ *** Quasiparticle energies obtained by linearization *** ------------------------------------------------------------- | RPA@G0W0 calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.432994 | 11.782364 | | 2 | 0.443898 | 12.079079 | | 3 | 0.452293 | 12.307506 | | 4 | 0.462894 | 12.595997 | | 5 | 0.469036 | 12.763121 | | 6 | 0.475094 | 12.927955 | | 7 | 0.483214 | 13.148909 | | 8 | 0.500003 | 13.605778 | | 9 | 0.502205 | 13.665690 | | 10 | 0.506127 | 13.772414 | | 11 | 0.508967 | 13.849696 | | 12 | 0.515218 | 14.019802 | | 13 | 0.530307 | 14.430375 | | 14 | 0.532075 | 14.478509 | | 15 | 0.538848 | 14.662801 | | 16 | 0.540825 | 14.716610 | | 17 | 0.555117 | 15.105499 | | 18 | 0.557965 | 15.182990 | | 19 | 0.560996 | 15.265486 | | 20 | 0.561773 | 15.286634 | | 21 | 0.562453 | 15.305114 | | 22 | 0.569984 | 15.510042 | | 23 | 0.574213 | 15.625122 | | 24 | 0.574595 | 15.635529 | | 25 | 0.581758 | 15.830437 | | 26 | 0.584082 | 15.893685 | | 27 | 0.586197 | 15.951232 | | 28 | 0.588420 | 16.011716 | | 29 | 0.588473 | 16.013170 | | 30 | 0.591776 | 16.103047 | | 31 | 0.593796 | 16.158017 | | 32 | 0.594931 | 16.188884 | ------------------------------------------------------------- ------------------------------------------------------------------------------- One-shot G0W0 calculation ------------------------------------------------------------------------------- | # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) | ------------------------------------------------------------------------------- | 1 | -559.703198 | 17.356851 | 0.771992 | -546.303853 | | 2 | -308.706270 | 10.632652 | 0.841474 | -299.759174 | | 3 | -306.946141 | 11.146249 | 0.817959 | -297.828963 | | 4 | -306.534727 | 11.170480 | 0.826583 | -297.301394 | | 5 | -38.000805 | 5.732445 | 0.197050 | -36.871229 | | 6 | -29.756837 | 3.632400 | 0.405326 | -28.284530 | | 7 | -24.235934 | 2.381493 | 0.853095 | -22.204295 | | 8 | -21.524917 | 1.659647 | 0.900503 | -20.030399 | | 9 | -18.367523 | 1.713291 | 0.905246 | -16.816573 | | 10 | -18.214491 | 1.443793 | 0.907300 | -16.904537 | | 11 | -16.515042 | 1.299312 | 0.919383 | -15.320477 | | 12 | -15.291342 | 0.815607 | 0.926814 | -14.535426 | | 13 | -14.796227 | 0.769932 | 0.909516 | -14.095962 | | 14 | -11.755282 | 1.435736 | 0.916885 | -10.438877 | | 15 | -10.919675 | -0.075577 | 0.932765 | -10.990171 | | 16 | 0.829975 | -0.151643 | 0.994148 | 0.679219 | | 17 | 1.150568 | -0.127886 | 0.995286 | 1.023285 | | 18 | 1.376967 | -0.108683 | 0.995942 | 1.268725 | | 19 | 1.782350 | -0.955218 | 0.953690 | 0.871367 | | 20 | 1.840152 | -0.074307 | 0.997187 | 1.766054 | | 21 | 2.599534 | -0.352423 | 0.985696 | 2.252152 | | 22 | 2.909770 | -0.196037 | 0.992922 | 2.715121 | | 23 | 3.490976 | -0.202813 | 0.992697 | 3.289644 | | 24 | 3.525625 | -0.344013 | 0.987542 | 3.185898 | | 25 | 3.978549 | -0.530074 | 0.979159 | 3.459522 | | 26 | 4.121759 | -0.263001 | 0.990042 | 3.861377 | | 27 | 4.220226 | -0.229360 | 0.991761 | 3.992756 | | 28 | 4.286262 | -0.294800 | 0.989393 | 3.994590 | | 29 | 4.543032 | -0.333366 | 0.988118 | 4.213627 | | 30 | 5.051619 | -0.289791 | 0.989150 | 4.764972 | | 31 | 5.637612 | -0.379624 | 0.985976 | 5.263312 | | 32 | 6.295812 | -1.193718 | 0.954727 | 5.156137 | | 33 | 6.460960 | -0.297532 | 0.989038 | 6.166689 | | 34 | 7.640977 | -0.478853 | 0.983601 | 7.169976 | | 35 | 7.699996 | -0.561648 | 0.979265 | 7.149994 | | 36 | 8.045363 | -0.622597 | 0.973362 | 7.439351 | | 37 | 8.374124 | -0.757562 | 0.973599 | 7.636562 | | 38 | 9.270363 | -0.795860 | 0.972744 | 8.496196 | | 39 | 9.357815 | -0.514069 | 0.981163 | 8.853430 | | 40 | 9.651793 | -0.721692 | 0.971946 | 8.950347 | | 41 | 10.019455 | -0.767512 | 0.973008 | 9.272660 | | 42 | 10.757777 | -0.681224 | 0.975153 | 10.093480 | | 43 | 10.759090 | -0.749554 | 0.973541 | 10.029369 | | 44 | 11.437230 | -0.771668 | 0.971719 | 10.687385 | | 45 | 11.764678 | -0.765508 | 0.972161 | 11.020482 | | 46 | 12.033528 | -0.983857 | 0.955823 | 11.093135 | | 47 | 12.857877 | -0.764479 | 0.970173 | 12.116200 | | 48 | 13.587128 | -0.770228 | 0.967517 | 12.841919 | | 49 | 13.659949 | -1.222111 | 0.938283 | 12.513263 | | 50 | 14.474362 | -0.844588 | 0.957636 | 13.665554 | | 51 | 14.745511 | -1.082012 | 0.951859 | 13.715589 | | 52 | 15.097854 | -1.217907 | 0.941430 | 13.951279 | | 53 | 15.611879 | -0.736232 | 0.952530 | 14.910596 | | 54 | 15.996405 | -0.972884 | 0.895670 | 15.125022 | | 55 | 16.302277 | -1.131063 | 0.781182 | 15.418711 | | 56 | 16.364668 | -0.842435 | 0.871069 | 15.630849 | | 57 | 16.569589 | -1.092542 | 0.857924 | 15.632271 | | 58 | 17.460781 | -1.610075 | 0.866356 | 16.065883 | | 59 | 17.811681 | -1.228957 | 0.862164 | 16.752118 | | 60 | 17.921379 | -1.121516 | 0.669474 | 17.170553 | | 61 | 18.255495 | -1.268077 | 0.810010 | 17.228339 | | 62 | 18.992863 | -1.268942 | 0.895417 | 17.856631 | | 63 | 20.084879 | -1.242416 | 0.793327 | 19.099238 | | 64 | 20.517597 | -1.178283 | 0.739566 | 19.646179 | | 65 | 21.272537 | -1.614414 | 0.793937 | 19.990795 | | 66 | 21.918603 | -1.389870 | 0.752233 | 20.873098 | | 67 | 22.117551 | -2.144796 | 0.651064 | 20.721152 | | 68 | 22.288183 | -1.639108 | 0.584762 | 21.329695 | | 69 | 22.924798 | -1.382593 | 0.674656 | 21.992023 | | 70 | 22.936127 | -1.638657 | 0.642811 | 21.882780 | | 71 | 23.466298 | -1.437454 | 0.687989 | 22.477345 | | 72 | 24.339256 | -1.183630 | 0.632413 | 23.590713 | | 73 | 24.342778 | -1.124521 | 0.654271 | 23.607037 | | 74 | 24.806719 | -1.557913 | 0.661101 | 23.776782 | | 75 | 26.085189 | -2.358711 | 0.457276 | 25.006608 | | 76 | 26.175728 | -1.675861 | 0.552438 | 25.249918 | | 77 | 29.073302 | -2.878924 | 0.402704 | 27.913947 | | 78 | 29.913324 | -2.572207 | 0.392577 | 28.903535 | | 79 | 30.167898 | -1.463276 | 0.529713 | 29.392783 | | 80 | 34.016977 | -2.039956 | 0.359637 | 33.283334 | | 81 | 34.208779 | -2.327956 | 0.335690 | 33.427308 | | 82 | 35.228838 | -1.610798 | 0.371460 | 34.630492 | | 83 | 35.252545 | -2.540185 | 0.336544 | 34.397662 | | 84 | 36.628322 | -2.237304 | 0.365163 | 35.811340 | | 85 | 37.513616 | -2.045831 | 0.339083 | 36.819910 | | 86 | 38.369312 | -2.225694 | 0.269353 | 37.769816 | | 87 | 39.546766 | -2.424753 | 0.204225 | 39.051570 | | 88 | 39.831759 | -2.197688 | 0.290026 | 39.194374 | | 89 | 41.936649 | -1.938868 | 0.260216 | 41.432124 | | 90 | 42.406050 | -2.501809 | 0.191273 | 41.927521 | | 91 | 42.484379 | -2.032950 | 0.245366 | 41.985561 | | 92 | 43.271167 | -1.805571 | 0.190440 | 42.927315 | | 93 | 43.928691 | -2.065963 | 0.233866 | 43.445532 | | 94 | 45.428728 | -2.466986 | 0.181960 | 44.979835 | | 95 | 46.075909 | -2.625190 | 0.154396 | 45.670592 | | 96 | 46.546064 | -2.205967 | 0.171792 | 46.167097 | | 97 | 47.930468 | -2.088597 | 0.179599 | 47.555358 | | 98 | 48.140891 | -2.207021 | 0.175559 | 47.753429 | | 99 | 50.268427 | -3.308008 | 0.154233 | 49.758222 | | 100 | 50.506271 | -2.506999 | 0.160852 | 50.103016 | | 101 | 51.457992 | -2.480978 | 0.159052 | 51.063387 | | 102 | 52.589605 | -2.548914 | 0.140064 | 52.232594 | | 103 | 54.268331 | -2.599347 | 0.131783 | 53.925781 | | 104 | 55.120971 | -2.519910 | 0.135703 | 54.779012 | | 105 | 55.695637 | -2.661726 | 0.136543 | 55.332197 | | 106 | 56.271576 | -3.148188 | 0.119569 | 55.895149 | | 107 | 58.154827 | -2.091745 | 0.188197 | 57.761167 | | 108 | 58.521455 | -2.537957 | 0.131667 | 58.187291 | | 109 | 59.365339 | -3.021233 | 0.128187 | 58.978055 | | 110 | 59.531376 | -2.283262 | 0.147154 | 59.195384 | | 111 | 59.888840 | -2.693282 | 0.124220 | 59.554280 | | 112 | 61.347192 | -3.315368 | 0.134007 | 60.902911 | | 113 | 63.277515 | -2.981456 | 0.107478 | 62.957074 | | 114 | 64.923681 | -2.790294 | 0.101418 | 64.640695 | | 115 | 65.335307 | -2.598921 | 0.114285 | 65.038288 | | 116 | 66.670686 | -3.114246 | 0.132232 | 66.258884 | | 117 | 67.357961 | -3.299601 | 0.090777 | 67.058433 | | 118 | 70.851787 | -3.098266 | 0.093536 | 70.561987 | | 119 | 71.813130 | -3.519053 | 0.102409 | 71.452747 | | 120 | 74.495018 | -2.999586 | 0.083057 | 74.245883 | | 121 | 75.306430 | -3.727619 | 0.084605 | 74.991055 | | 122 | 77.110415 | -3.179546 | 0.092364 | 76.816740 | | 123 | 80.006557 | -3.520335 | 0.064210 | 79.780515 | | 124 | 86.804517 | -2.800899 | 0.062297 | 86.630030 | | 125 | 89.782692 | -2.579706 | 0.067601 | 89.608301 | | 126 | 98.210452 | -3.381330 | 0.053847 | 98.028378 | | 127 | 101.534801 | -3.311640 | 0.243821 | 100.727354 | | 128 | 102.600880 | -3.128071 | 0.146147 | 102.143722 | | 129 | 103.738462 | -3.357857 | 0.179729 | 103.134959 | | 130 | 108.316081 | -3.041024 | 0.076156 | 108.084487 | | 131 | 111.292945 | -3.201220 | 0.071965 | 111.062570 | | 132 | 133.691296 | -1.972200 | 0.144649 | 133.406020 | | 133 | 145.102611 | -0.692987 | 0.146879 | 145.000825 | | 134 | 151.229870 | -1.006433 | 0.165523 | 151.063283 | | 135 | 154.285882 | -1.029977 | 0.186058 | 154.094246 | | 136 | 285.625457 | -3.665848 | 0.340515 | 284.377182 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -10.990171 G0W0 LUMO energy (eV): 0.679219 G0W0 HOMO-LUMO gap (eV): 11.669390 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.7430103308 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.7430103308 Tr@RPA@G0W0 total energy = -191.5332477792 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.169949 | 4.624559 | | 2 | 0.252020 | 6.857814 | | 3 | 0.278109 | 7.567720 | | 4 | 0.288477 | 7.849847 | | 5 | 0.291237 | 7.924975 | | 6 | 0.297538 | 8.096417 | | 7 | 0.306080 | 8.328869 | | 8 | 0.308496 | 8.394594 | | 9 | 0.321151 | 8.738967 | | 10 | 0.325402 | 8.854650 | | 11 | 0.326680 | 8.889412 | | 12 | 0.328961 | 8.951476 | | 13 | 0.337351 | 9.179778 | | 14 | 0.342722 | 9.325947 | | 15 | 0.347183 | 9.447321 | | 16 | 0.349071 | 9.498697 | | 17 | 0.354598 | 9.649111 | | 18 | 0.356426 | 9.698837 | | 19 | 0.359192 | 9.774105 | | 20 | 0.360081 | 9.798297 | | 21 | 0.360390 | 9.806713 | | 22 | 0.374156 | 10.181297 | | 23 | 0.379358 | 10.322851 | | 24 | 0.384069 | 10.451047 | | 25 | 0.389436 | 10.597086 | | 26 | 0.389761 | 10.605948 | | 27 | 0.396958 | 10.801789 | | 28 | 0.398884 | 10.854186 | | 29 | 0.402295 | 10.947000 | | 30 | 0.405066 | 11.022417 | | 31 | 0.406667 | 11.065974 | | 32 | 0.406762 | 11.068553 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 4.624559 eV -------------------------------- 14 -> 19 = 0.631112 14 -> 21 = -0.179563 14 -> 25 = -0.216059 14 -> 32 = -0.093693 14 -> 36 = -0.086854 -------------------------------- Excitation n. 2: 6.857814 eV -------------------------------- 15 -> 19 = -0.685054 15 -> 25 = 0.107407 15 <- 19 = 0.070896 -------------------------------- Excitation n. 3: 7.567720 eV -------------------------------- 14 -> 16 = 0.456004 14 -> 17 = -0.323978 14 -> 18 = -0.316198 14 -> 20 = 0.119069 14 -> 29 = -0.208814 15 -> 19 = 0.101803 -------------------------------- Excitation n. 4: 7.849847 eV -------------------------------- 12 -> 19 = -0.157373 14 -> 19 = -0.239233 14 -> 21 = -0.464500 14 -> 24 = 0.214591 14 -> 25 = -0.091502 14 -> 32 = -0.329973 14 -> 36 = -0.085591 15 -> 16 = 0.131004 -------------------------------- Excitation n. 5: 7.924975 eV -------------------------------- 14 -> 21 = -0.091099 15 -> 16 = -0.646546 15 -> 22 = -0.093505 15 -> 26 = 0.136177 15 -> 27 = -0.089735 15 -> 29 = 0.113679 -------------------------------- Excitation n. 6: 8.096417 eV -------------------------------- 14 -> 16 = 0.268310 14 -> 17 = 0.529118 14 -> 18 = -0.223614 14 -> 20 = -0.175390 14 -> 23 = 0.124568 14 -> 26 = -0.088034 14 -> 27 = 0.096630 14 -> 28 = -0.150881 -------------------------------- Excitation n. 7: 8.328869 eV -------------------------------- 14 -> 16 = 0.401325 14 -> 18 = 0.437394 14 -> 20 = -0.122054 14 -> 22 = 0.291688 14 -> 26 = -0.112162 14 -> 28 = 0.074938 14 -> 29 = 0.078444 -------------------------------- Excitation n. 8: 8.394594 eV -------------------------------- 15 -> 17 = -0.641900 15 -> 18 = 0.119439 15 -> 27 = -0.117099 15 -> 28 = 0.182421 15 -> 30 = 0.078989 -------------------------------- Excitation n. 9: 8.738967 eV -------------------------------- 12 -> 19 = -0.341294 12 -> 25 = 0.090831 14 -> 21 = 0.428821 14 -> 24 = 0.213878 14 -> 25 = -0.317114 14 -> 32 = -0.167213 -------------------------------- Excitation n. 10: 8.854650 eV -------------------------------- 12 -> 19 = 0.077911 15 -> 16 = 0.071034 15 -> 17 = 0.127894 15 -> 18 = 0.630077 15 -> 23 = -0.166059 15 -> 26 = -0.075600 15 -> 29 = 0.148730 15 -> 31 = -0.085946 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.669390 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 4.624559 4.275254 -0.349305 1.030400 2 6.857814 6.699787 -0.158026 1.023002 3 7.567720 7.529479 -0.038241 1.004384 4 7.849847 7.706501 -0.143346 1.012393 5 7.924975 7.888651 -0.036324 1.004766 6 8.096417 8.074993 -0.021424 1.002088 7 8.328869 8.308261 -0.020608 1.000149 8 8.394594 8.362184 -0.032409 1.003944 9 8.738967 8.624186 -0.114781 1.011868 10 8.854650 8.830873 -0.023776 1.002858 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.145814 | 3.967814 | | 2 | 0.148198 | 4.032674 | | 3 | 0.236353 | 6.431501 | | 4 | 0.270715 | 7.366536 | | 5 | 0.275305 | 7.491427 | | 6 | 0.285098 | 7.757923 | | 7 | 0.292300 | 7.953881 | | 8 | 0.302624 | 8.234814 | | 9 | 0.306002 | 8.326737 | | 10 | 0.308089 | 8.383532 | | 11 | 0.308419 | 8.392519 | | 12 | 0.319765 | 8.701258 | | 13 | 0.322353 | 8.771662 | | 14 | 0.325887 | 8.867842 | | 15 | 0.333666 | 9.079512 | | 16 | 0.334970 | 9.114993 | | 17 | 0.335749 | 9.136194 | | 18 | 0.353394 | 9.616339 | | 19 | 0.356040 | 9.688331 | | 20 | 0.356855 | 9.710529 | | 21 | 0.359450 | 9.781125 | | 22 | 0.361534 | 9.837828 | | 23 | 0.363468 | 9.890458 | | 24 | 0.371402 | 10.106370 | | 25 | 0.371753 | 10.115918 | | 26 | 0.377935 | 10.284126 | | 27 | 0.383264 | 10.429154 | | 28 | 0.390320 | 10.621148 | | 29 | 0.390909 | 10.637172 | | 30 | 0.393692 | 10.712903 | | 31 | 0.397182 | 10.807886 | | 32 | 0.398155 | 10.834340 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 3.967814 eV -------------------------------- 13 -> 32 = 0.079443 15 -> 19 = 0.660020 15 -> 25 = -0.169582 15 -> 32 = 0.157154 15 <- 19 = 0.094499 -------------------------------- Excitation n. 2: 4.032674 eV -------------------------------- 14 -> 19 = 0.616838 14 -> 21 = -0.190287 14 -> 25 = -0.225425 14 -> 32 = -0.110541 14 -> 36 = -0.105705 -------------------------------- Excitation n. 3: 6.431501 eV -------------------------------- 13 -> 19 = -0.536442 13 -> 21 = 0.170295 13 -> 25 = 0.219180 13 -> 32 = 0.117456 13 -> 36 = 0.113880 15 -> 21 = -0.162904 15 -> 24 = 0.095869 15 -> 25 = -0.074656 15 -> 32 = -0.223275 15 -> 36 = -0.089906 -------------------------------- Excitation n. 4: 7.366536 eV -------------------------------- 14 -> 16 = 0.413271 14 -> 17 = -0.367472 14 -> 18 = -0.292136 14 -> 20 = 0.134067 14 -> 28 = 0.091918 14 -> 29 = -0.249577 -------------------------------- Excitation n. 5: 7.491427 eV -------------------------------- 11 -> 19 = 0.123050 12 -> 19 = -0.261632 14 -> 19 = -0.249645 14 -> 21 = -0.393648 14 -> 24 = 0.204693 14 -> 25 = -0.082439 14 -> 32 = -0.346941 14 -> 36 = -0.096666 -------------------------------- Excitation n. 6: 7.757923 eV -------------------------------- 15 -> 16 = 0.638082 15 -> 18 = -0.082039 15 -> 22 = 0.103380 15 -> 26 = -0.169026 15 -> 27 = 0.101574 15 -> 29 = -0.130855 -------------------------------- Excitation n. 7: 7.953881 eV -------------------------------- 14 -> 16 = -0.267721 14 -> 17 = -0.452823 14 -> 18 = 0.302563 14 -> 20 = 0.150689 14 -> 22 = 0.114598 14 -> 23 = -0.153628 14 -> 26 = 0.083297 14 -> 27 = -0.116760 14 -> 28 = 0.171279 -------------------------------- Excitation n. 8: 8.234814 eV -------------------------------- 14 -> 16 = -0.426219 14 -> 18 = -0.365377 14 -> 20 = 0.143461 14 -> 22 = -0.324650 14 -> 26 = 0.125540 14 -> 33 = 0.073092 14 -> 34 = -0.075272 -------------------------------- Excitation n. 9: 8.326737 eV -------------------------------- 12 -> 19 = -0.180489 14 -> 21 = 0.090332 15 -> 17 = -0.601672 15 -> 18 = 0.121544 15 -> 27 = -0.115883 15 -> 28 = 0.186309 15 -> 30 = 0.081841 -------------------------------- Excitation n. 10: 8.383532 eV -------------------------------- 13 -> 19 = 0.207395 13 -> 21 = -0.102395 13 -> 25 = -0.103937 15 -> 21 = -0.585209 15 -> 25 = -0.139042 15 -> 32 = -0.238477 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.669390 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 3.967814 3.541266 -0.426549 1.030974 2 4.032674 3.611447 -0.421228 1.031834 3 6.431501 5.821412 -0.610090 1.040518 4 7.366536 7.305118 -0.061418 1.005262 5 7.491427 7.269771 -0.221656 1.017114 6 7.757923 7.711498 -0.046424 1.005434 7 7.953881 7.901598 -0.052283 1.004814 8 8.234814 8.198135 -0.036679 1.000991 9 8.326737 8.266834 -0.059903 1.005794 10 8.383532 8.278461 -0.105071 1.009597 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.5997472847 Tr@BSE@G0W0 correlation energy (triplet) = -0.1356132521 Tr@BSE@G0W0 correlation energy = -0.7353605369 Tr@BSE@G0W0 total energy = -191.5255979853 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 7339.950 seconds Total CPU time for QuAcK = 7537.138 seconds