****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 6 ---------------------- ---------------------- Number of spin-up electron 13 Number of spin-down electron 13 Total number of electron 26 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.2944770000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -1.2944770000 Atom n. 3 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.5844842900 Atom n. 4 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -3.5844842900 Atom n. 5 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 5.5894300300 Atom n. 6 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 -5.5894300300 ------------------ Nuclear repulsion energy = 77.0449436965 ------------------ 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 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. 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 ------------------ Number of shells 46 ------------------ ------------------ Number of basis functions 118 ------------------ Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 6 C 0.000000 0.000000 0.685008 2 6 C 0.000000 0.000000 -0.685008 3 6 C 0.000000 0.000000 1.896828 4 6 C 0.000000 0.000000 -1.896828 5 1 H 0.000000 0.000000 2.957799 6 1 H 0.000000 0.000000 -2.957799 ----------------------------------------------------------------------- Nuclear repulsion : 77.0449381146 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 1.2945 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 0.0000 0.0000 1.2945 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 0.0000 0.0000 1.2945 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 -1.2945 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 0.0000 0.0000 -1.2945 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 0.0000 0.0000 -1.2945 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 51-54 S 0.0000 0.0000 3.5845 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 0.0000 0.0000 3.5845 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 0.0000 0.0000 3.5845 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 76-79 S 0.0000 0.0000 -3.5845 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 ----------------------------------------------------------------------- 80-88 P 0.0000 0.0000 -3.5845 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 ----------------------------------------------------------------------- 89-100D 0.0000 0.0000 -3.5845 5.50000000e-01 1.00000000e+00 1.51000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 101-103S 0.0000 0.0000 5.5894 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 0.0000 0.0000 5.5894 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 110-112S 0.0000 0.0000 -5.5894 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 0.0000 0.0000 -5.5894 7.27000000e-01 1.00000000e+00 1.41000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 1052 significant shell pairs computed in 0.109263 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 Computed ERIs in 28.246431 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 9.903 seconds Eigenvalue 1 is very small in Lowdin orthogonalization = 1.3508533088692473E-008 Eigenvalue 2 is very small in Lowdin orthogonalization = 8.4439218254170106E-008 ************************************************ | Restricted Hartree-Fock calculation | ************************************************ ---------------------------------------------------- | RHF calculation | ---------------------------------------------------- | # | HF energy | Conv | HL Gap | ---------------------------------------------------- | 1 | -114.1508046301 | 0.652762 | 0.007729 | | 2 | -148.3238952958 | 1.237243 | 0.008382 | | 3 | -138.4882154997 | 1.051508 | 0.025504 | | 4 | -143.6912130002 | 1.002164 | 0.025425 | | 5 | -142.2550947118 | 1.043884 | 0.025436 | | 6 | -178.9387382702 | 1.042398 | 0.024540 | | 7 | -139.7320285152 | 1.059584 | 0.306794 | | 8 | -152.0336439207 | 0.199185 | 0.403289 | | 9 | -152.2998684167 | 0.076014 | 0.417272 | | 10 | -152.2190555538 | 0.043749 | 0.401924 | | 11 | -152.4911791979 | 0.006028 | 0.401597 | | 12 | -152.5202162580 | 0.001047 | 0.403989 | | 13 | -152.5120926571 | 0.000509 | 0.404066 | | 14 | -152.5128792547 | 0.000127 | 0.404031 | | 15 | -152.5130719097 | 0.000046 | 0.404058 | | 16 | -152.5129852889 | 0.000004 | 0.404062 | | 17 | -152.5129740963 | 0.000003 | 0.404063 | | 18 | -152.5129731304 | 0.000001 | 0.404063 | | 19 | -152.5129730888 | 0.000000 | 0.404063 | ---------------------------------------------------- ----------------------------------------- Summary ----------------------------------------- One-electron energy = -356.6361313607 Kinetic energy = 152.1845370925 Potential energy = -508.8206684532 ----------------------------------------- Two-electron energy = 127.0782145754 Coulomb energy = 148.3599946271 Exchange energy = -21.2817800518 ----------------------------------------- Electronic energy = -229.5579167853 Nuclear repulsion = 77.0449436965 Hartree-Fock energy = -152.5129730888 ----------------------------------------- HF HOMO energy (eV) = -10.072307 HF LUMO energy (eV) = 0.922808 HF HOMO-LUMO gap (eV) = 10.995115 ----------------------------------------- --------------------------------------- MO coefficients --------------------------------------- 1 2 3 4 5 1 -0.69576801 0.69312267 0.13166697 -0.15101734 0.02516601 2 -0.00775288 0.01068485 0.00216494 -0.00316672 -0.54982597 3 0.19090252 -1.08060928 -0.22812065 0.81304806 3.56611627 4 0.01568636 0.01109913 -0.00011319 -0.00877550 0.12406201 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00130295 -0.00138767 -0.00033744 0.00024329 -0.00978806 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.11574269 0.18522682 -0.14023092 -0.17633650 2.35078759 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00689654 0.00657401 -0.00067388 0.00901511 0.09453014 14 0.00150636 -0.00151258 -0.00025197 0.00017088 0.01164292 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00150636 -0.00151258 -0.00025197 0.00017088 0.01164292 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00077350 0.00133942 -0.00009699 0.00077180 -0.03859113 20 0.00263713 -0.02467339 -0.00472643 0.01899126 0.09075382 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00263713 -0.02467339 -0.00472643 0.01899126 0.09075382 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.07990427 -0.29883823 -0.09930428 0.22725217 1.70360006 26 -0.69576760 -0.69312317 0.13158927 0.15108468 0.02516597 27 -0.00775289 -0.01068485 0.00216330 0.00316783 -0.54982631 28 0.19091297 1.08060696 -0.22769378 -0.81316686 3.56625720 29 0.01568619 -0.01109910 -0.00011795 0.00877545 0.12405908 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.00130295 -0.00138767 0.00033732 0.00024346 0.00978814 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -0.11573999 0.18522822 0.14032319 -0.17626341 -2.35075383 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -0.00689653 0.00657402 0.00066928 0.00901547 -0.09452969 39 0.00150635 0.00151259 -0.00025188 -0.00017101 0.01164292 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00150635 0.00151259 -0.00025188 -0.00017101 0.01164292 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.00077350 -0.00133942 -0.00009660 -0.00077185 -0.03859109 45 0.00263739 0.02467334 -0.00471645 -0.01899372 0.09075731 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00263739 0.02467334 -0.00471645 -0.01899372 0.09075731 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.07990724 0.29883730 -0.09918497 -0.22730383 1.70363997 51 -0.13064101 0.14940216 -0.69653241 0.69225505 0.02259525 52 -0.00113309 0.00013791 -0.00850028 0.00821630 -0.33802984 53 -0.24559993 0.45718427 0.30228148 -0.31552437 -5.16360728 54 -0.01299833 -0.01840102 0.00172789 -0.01375701 -0.11562508 55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00044082 0.00044197 -0.00033137 0.00050489 0.14835123 58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 0.10796203 -0.17342665 -0.12889054 0.11353033 2.13519115 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00208323 0.00475164 0.00062577 0.00269200 -0.00021360 64 0.00048033 -0.00031538 0.00151620 -0.00138879 0.00444621 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00048033 -0.00031538 0.00151620 -0.00138879 0.00444621 68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69 -0.00104265 0.00022253 0.00012861 -0.00035996 -0.01439042 70 -0.00537163 0.01220159 0.00570412 -0.00607655 -0.12524301 71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 73 -0.00537163 0.01220159 0.00570412 -0.00607655 -0.12524301 74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75 -0.03092002 0.04690175 0.03665348 -0.02777272 -0.61149376 76 -0.13064079 -0.14940196 -0.69617760 -0.69261196 0.02259525 77 -0.00113309 -0.00013792 -0.00849607 -0.00822066 -0.33803008 78 -0.24560363 -0.45718132 0.30211557 0.31568178 -5.16365958 79 -0.01299823 0.01840100 0.00172101 0.01375789 -0.11562283 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 -0.00044082 0.00044197 0.00033111 0.00050506 -0.14835133 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85 -0.10796328 -0.17342534 0.12883079 0.11359749 -2.13520920 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 -0.00208320 0.00475163 -0.00062710 0.00269167 0.00021423 89 0.00048033 0.00031538 0.00151549 0.00138957 0.00444622 90 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 0.00048033 0.00031538 0.00151549 0.00138957 0.00444622 93 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 94 -0.00104265 -0.00022253 0.00012843 0.00036002 -0.01439043 95 -0.00537173 -0.01220152 0.00570090 0.00607954 -0.12524446 96 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98 -0.00537173 -0.01220152 0.00570090 0.00607954 -0.12524446 99 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 100 -0.03092033 -0.04690135 0.03663883 0.02779184 -0.61149835 101 0.00113323 -0.00028439 0.00051363 -0.00012389 -0.07859425 102 -0.00004529 -0.00420326 -0.00204985 0.00317928 0.07149913 103 -0.00109915 -0.00207823 -0.00066072 -0.00158582 -0.00586367 104 0.00000000 0.00000000 0.00000000 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-11.38374785 -79.41375650 21 0.00000000 0.00000000 0.00000000 22 0.00000000 -0.00000000 0.00000000 23 -27.40821442 -11.38374785 -79.41375650 24 0.00000000 0.00000000 0.00000000 25 -342.20703254 -239.52477309 -944.42936889 26 -1.32239800 1.74072880 -4.49082451 27 -3.95513460 5.01545544 -13.87241372 28 1202.42245251 -594.14643817 3411.08913045 29 -9.07057380 -11.75598386 -46.54750011 30 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 32 -0.36837055 -1.23573043 0.16862980 33 0.00000000 0.00000000 0.00000000 34 0.00000000 -0.00000000 0.00000000 35 384.96107126 357.84390461 626.32431644 36 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 38 14.97884520 7.11116069 0.79585721 39 -1.15142575 0.90095056 -1.38164005 40 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 42 -1.15142575 0.90095056 -1.38164005 43 0.00000000 0.00000000 0.00000000 44 1.73220302 1.62232695 -3.26396536 45 27.40821293 -11.38377796 79.41376493 46 0.00000000 0.00000000 0.00000000 47 0.00000000 -0.00000000 0.00000000 48 27.40821293 -11.38377796 79.41376493 49 0.00000000 0.00000000 0.00000000 50 342.20697872 -239.52512761 944.42952909 51 2.55428039 -2.32118635 -1.97291486 52 7.54254683 -6.76897940 -6.08577402 53 353.46111244 760.73408673 1411.26154627 54 -34.22244381 12.38335617 -23.94973266 55 0.00000000 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 57 -0.97285884 -0.04676274 0.78198821 58 -0.00000000 0.00000000 -0.00000000 59 -0.00000000 -0.00000000 -0.00000000 60 -108.72405186 -333.06819212 -529.20791858 61 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 63 8.08571304 -0.05713845 7.94783389 64 1.22958243 -1.09338677 -0.43819442 65 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 67 1.22958243 -1.09338677 -0.43819442 68 0.00000000 0.00000000 0.00000000 69 2.17569066 -2.38296518 -2.27360370 70 12.63497415 15.36577567 34.80632771 71 0.00000000 0.00000000 0.00000000 72 0.00000000 -0.00000000 0.00000000 73 12.63497415 15.36577567 34.80632771 74 0.00000000 0.00000000 0.00000000 75 26.20683557 97.69630999 141.54655096 76 -2.55428164 -2.32118411 1.97291561 77 -7.54255032 -6.76897259 6.08577636 78 -353.46092057 760.73448800 -1411.26203885 79 34.22246110 12.38332193 23.94973465 80 0.00000000 0.00000000 0.00000000 81 0.00000000 0.00000000 0.00000000 82 -0.97285892 0.04676415 0.78198809 83 0.00000000 -0.00000000 0.00000000 84 0.00000000 0.00000000 0.00000000 85 -108.72396629 333.06832347 -529.20813303 86 0.00000000 0.00000000 -0.00000000 87 0.00000000 0.00000000 0.00000000 88 8.08571494 0.05712989 7.94783533 89 -1.22958308 -1.09338604 0.43819467 90 0.00000000 0.00000000 0.00000000 91 0.00000000 0.00000000 0.00000000 92 -1.22958308 -1.09338604 0.43819467 93 0.00000000 0.00000000 0.00000000 94 -2.17569257 -2.38296274 2.27360402 95 -12.63497118 15.36578880 -34.80633869 96 0.00000000 0.00000000 0.00000000 97 0.00000000 -0.00000000 0.00000000 98 -12.63497118 15.36578880 -34.80633869 99 0.00000000 0.00000000 0.00000000 100 -26.20680945 97.69634250 -141.54661372 101 -1.04330030 1.66536766 1.88311500 102 -6.29116436 -4.59448602 -15.36054551 103 -3.78113478 -0.27365461 -2.71628677 104 0.00000000 0.00000000 0.00000000 105 0.00000000 0.00000000 0.00000000 106 0.58828771 -0.69195445 -0.58911569 107 0.00000000 0.00000000 -0.00000000 108 0.00000000 0.00000000 -0.00000000 109 2.35778835 -2.90377181 1.46480756 110 1.04330161 1.66536614 -1.88311530 111 6.29116139 -4.59449187 15.36054787 112 3.78113507 -0.27365811 2.71628713 113 0.00000000 0.00000000 0.00000000 114 0.00000000 0.00000000 0.00000000 115 0.58828830 0.69195372 -0.58911578 116 0.00000000 0.00000000 0.00000000 117 0.00000000 0.00000000 0.00000000 118 2.35778899 2.90376983 1.46480574 --------------------------------------- MO energies --------------------------------------- 1 1 -11.27986559 2 -11.27872326 3 -11.27022011 4 -11.27017377 5 -1.09550979 6 -1.02422799 7 -0.85427423 8 -0.73525995 9 -0.70657254 10 -0.49236147 11 -0.49236147 12 -0.37015046 13 -0.37015046 14 0.03391257 15 0.03481829 16 0.08043311 17 0.08043311 18 0.08716897 19 0.10938799 20 0.10938799 21 0.11612244 22 0.12935926 23 0.12935926 24 0.13296848 25 0.16162873 26 0.19736413 27 0.19736413 28 0.20283269 29 0.23695861 30 0.23695861 31 0.25641899 32 0.26969641 33 0.31384998 34 0.31803790 35 0.31803790 36 0.33928054 37 0.35325716 38 0.38543795 39 0.38543795 40 0.43881135 41 0.43881135 42 0.45955745 43 0.45955745 44 0.46524015 45 0.49386407 46 0.49386407 47 0.52019180 48 0.56464683 49 0.57532114 50 0.59591521 51 0.59591521 52 0.62749329 53 0.67779009 54 0.72153902 55 0.76754882 56 0.76754882 57 0.78981804 58 0.79252782 59 0.79252782 60 0.79711624 61 0.79711624 62 0.80838433 63 0.83363846 64 0.83363846 65 0.87756394 66 0.87756394 67 0.93988514 68 0.93988514 69 1.10281892 70 1.19348601 71 1.22081873 72 1.22081873 73 1.22260320 74 1.33018298 75 1.33018298 76 1.37898069 77 1.40779706 78 1.48955525 79 1.48955525 80 1.52717467 81 1.56354521 82 1.58166597 83 1.58166597 84 1.60623149 85 1.60623149 86 1.67330935 87 1.67330935 88 1.71954560 89 1.83240692 90 1.83240692 91 1.84638975 92 1.84638975 93 1.84853137 94 1.89063461 95 2.01288521 96 2.01288521 97 2.05523313 98 2.05523313 99 2.27065061 100 2.29137596 101 2.40880275 102 2.40880275 103 2.45138104 104 2.54382220 105 2.54382220 106 2.92181391 107 2.92782952 108 2.94576942 109 3.11693419 110 3.11693419 111 3.47626066 112 4.04679574 113 4.07761926 114 4.38518635 115 5.37821544 116 6.39194817 117 6.99769146 118 12.17247692 Total CPU time for RHF = 4.958 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 76.363 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 | -306.940777 | 11.307272 | 0.818891 | -297.681350 | | 2 | -306.909693 | 11.305212 | 0.818863 | -297.652273 | | 3 | -306.678310 | 11.425291 | 0.802526 | -297.509222 | | 4 | -306.677049 | 11.423220 | 0.802739 | -297.507190 | | 5 | -29.810340 | 4.254217 | 0.650060 | -27.044844 | | 6 | -27.870663 | 3.525916 | 0.651508 | -25.573500 | | 7 | -23.245986 | 2.245867 | 0.876768 | -21.276881 | | 8 | -20.007442 | 1.430643 | 0.900379 | -18.719321 | | 9 | -19.226818 | 1.406607 | 0.907253 | -17.950669 | | 10 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | | 11 | -13.397838 | 0.512516 | 0.911646 | -12.930604 | | 12 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | | 13 | -10.072307 | -0.126039 | 0.930591 | -10.189598 | | 14 | 0.922808 | -0.100585 | 0.995561 | 0.822670 | | 15 | 0.947454 | -0.145427 | 0.993944 | 0.802907 | | 16 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | | 17 | 2.188696 | -0.616357 | 0.967556 | 1.592336 | | 18 | 2.371988 | -0.236054 | 0.990762 | 2.138115 | | 19 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | | 20 | 2.976599 | -0.210993 | 0.990545 | 2.767601 | | 21 | 3.159852 | -0.177866 | 0.992653 | 2.983294 | | 22 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | | 23 | 3.520045 | -0.560718 | 0.973505 | 2.974183 | | 24 | 3.618257 | -0.272755 | 0.988470 | 3.348646 | | 25 | 4.398142 | -0.343282 | 0.986110 | 4.059628 | | 26 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | | 27 | 5.370551 | -0.510936 | 0.976608 | 4.871567 | | 28 | 5.519359 | -0.221968 | 0.990585 | 5.299480 | | 29 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | | 30 | 6.447972 | -0.235081 | 0.990820 | 6.215049 | | 31 | 6.977516 | -0.508213 | 0.980384 | 6.479272 | | 32 | 7.338813 | -0.560118 | 0.977430 | 6.791337 | | 33 | 8.540293 | -0.713301 | 0.971674 | 7.847197 | | 34 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | | 35 | 8.654252 | -1.428256 | 0.935415 | 7.318241 | | 36 | 9.232294 | -0.559168 | 0.978283 | 8.685269 | | 37 | 9.612617 | -0.957937 | 0.962221 | 8.690870 | | 38 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | | 39 | 10.488301 | -0.697162 | 0.970680 | 9.811580 | | 40 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | | 41 | 11.940665 | -0.699508 | 0.966829 | 11.264360 | | 42 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | | 43 | 12.505195 | -0.722080 | 0.959809 | 11.812136 | | 44 | 12.659829 | -1.912542 | 0.934236 | 10.873064 | | 45 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | | 46 | 13.438726 | -1.388825 | 0.932390 | 12.143799 | | 47 | 14.155140 | -0.872303 | 0.933734 | 13.340641 | | 48 | 15.364823 | -0.861450 | 0.934470 | 14.559824 | | 49 | 15.655286 | -1.095158 | 0.927424 | 14.639610 | | 50 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | | 51 | 16.215679 | -0.919909 | 0.895087 | 15.392281 | | 52 | 17.074962 | -1.190586 | 0.908832 | 15.992919 | | 53 | 18.443608 | -0.738735 | 0.900915 | 17.778071 | | 54 | 19.634077 | -1.282374 | 0.864951 | 18.524886 | | 55 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | | 56 | 20.886067 | -1.421255 | 0.548653 | 20.106292 | | 57 | 21.492044 | -1.867685 | 0.678150 | 20.225473 | | 58 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | | 59 | 21.565780 | -0.892450 | 0.839286 | 20.816759 | | 60 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | | 61 | 21.690638 | -2.230175 | 0.475306 | 20.630623 | | 62 | 21.997258 | -1.031862 | 0.790002 | 21.182085 | | 63 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | | 64 | 22.684458 | -2.039368 | 0.489708 | 21.685762 | | 65 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | | 66 | 23.879731 | -2.371631 | 0.640537 | 22.360615 | | 67 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | | 68 | 25.575577 | -2.915373 | 0.305477 | 24.684999 | | 69 | 30.009231 | -3.683848 | 0.140087 | 29.493171 | | 70 | 32.476409 | -2.751848 | 0.186349 | 31.963605 | | 71 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | | 72 | 33.220170 | -2.269144 | 0.351492 | 32.422584 | | 73 | 33.268728 | -1.772578 | 0.120864 | 33.054487 | | 74 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | | 75 | 36.196122 | -1.750149 | 0.274455 | 35.715785 | | 76 | 37.523976 | -3.202257 | 0.245011 | 36.739389 | | 77 | 38.308109 | -2.411276 | 0.225053 | 37.765443 | | 78 | 40.532863 | -1.948334 | 0.264388 | 40.017748 | | 79 | 40.532863 | -1.948334 | 0.264388 | 40.017748 | | 80 | 41.556539 | -2.360616 | 0.303257 | 40.840665 | | 81 | 42.546232 | -1.615598 | 0.225132 | 42.182509 | | 82 | 43.039323 | -2.700962 | 0.143627 | 42.651391 | | 83 | 43.039323 | -2.700961 | 0.143627 | 42.651391 | | 84 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | | 85 | 43.707785 | -2.049344 | 0.219113 | 43.258747 | | 86 | 45.533067 | -2.470233 | 0.202717 | 45.032308 | | 87 | 45.533067 | -2.470233 | 0.202717 | 45.032308 | | 88 | 46.791219 | -3.668779 | 0.164741 | 46.186822 | | 89 | 49.862332 | -2.739434 | 0.258695 | 49.153653 | | 90 | 49.862332 | -2.739434 | 0.258695 | 49.153653 | | 91 | 50.242824 | -2.181714 | 0.146171 | 49.923921 | | 92 | 50.242824 | -2.181714 | 0.146171 | 49.923921 | | 93 | 50.301101 | -2.466151 | 0.159137 | 49.908646 | | 94 | 51.446788 | -3.004735 | 0.191380 | 50.871741 | | 95 | 54.773396 | -2.866458 | 0.180511 | 54.255969 | | 96 | 54.773396 | -2.866458 | 0.180511 | 54.255969 | | 97 | 55.925742 | -4.234698 | 0.089607 | 55.546286 | | 98 | 55.925742 | -4.234698 | 0.089607 | 55.546286 | | 99 | 61.787550 | -2.415334 | 0.126911 | 61.481017 | | 100 | 62.351516 | -3.484391 | 0.126210 | 61.911752 | | 101 | 65.546862 | -2.751433 | 0.121781 | 65.211789 | | 102 | 65.546862 | -2.751433 | 0.121781 | 65.211789 | | 103 | 66.705476 | -2.247219 | 0.154959 | 66.357249 | | 104 | 69.220928 | -2.504057 | 0.140952 | 68.867976 | | 105 | 69.220928 | -2.504057 | 0.140952 | 68.867976 | | 106 | 79.506606 | -2.715209 | 0.068652 | 79.320201 | | 107 | 79.670299 | -1.884821 | 0.049379 | 79.577229 | | 108 | 80.158469 | -2.732220 | 0.093960 | 79.901750 | | 109 | 84.816100 | -5.170963 | 0.056094 | 84.526041 | | 110 | 84.816100 | -5.170963 | 0.056094 | 84.526041 | | 111 | 94.593871 | -2.689620 | 0.039804 | 94.486812 | | 112 | 110.118921 | -4.385199 | 0.042729 | 109.931547 | | 113 | 110.957672 | 0.661204 | 0.066899 | 111.001906 | | 114 | 119.326999 | -0.660667 | 0.049196 | 119.294497 | | 115 | 146.348696 | -1.206530 | 0.202506 | 146.104367 | | 116 | 173.933769 | -0.898014 | 0.223588 | 173.732984 | | 117 | 190.416884 | -3.800493 | 0.090870 | 190.071531 | | 118 | 331.229968 | -1.135127 | 0.570771 | 330.582070 | ------------------------------------------------------------------------------- G0W0 HOMO energy (eV): -10.189598 G0W0 LUMO energy (eV): 0.822670 G0W0 HOMO-LUMO gap (eV): 11.012268 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@RPA@G0W0 correlation energy (singlet) = -0.6217705819 Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000 Tr@RPA@G0W0 correlation energy = -0.6217705819 Tr@RPA@G0W0 total energy = -153.1347436707 ------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: singlet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.206656 | 5.623400 | | 2 | 0.215833 | 5.873106 | | 3 | 0.215833 | 5.873106 | | 4 | 0.272850 | 7.424632 | | 5 | 0.272850 | 7.424632 | | 6 | 0.288561 | 7.852134 | | 7 | 0.292792 | 7.967289 | | 8 | 0.292792 | 7.967289 | | 9 | 0.292871 | 7.969435 | | 10 | 0.305705 | 8.318657 | | 11 | 0.305705 | 8.318657 | | 12 | 0.312384 | 8.500396 | | 13 | 0.312384 | 8.500396 | | 14 | 0.314772 | 8.565391 | | 15 | 0.314772 | 8.565391 | | 16 | 0.316478 | 8.611798 | | 17 | 0.340846 | 9.274887 | | 18 | 0.341009 | 9.279327 | | 19 | 0.341009 | 9.279327 | | 20 | 0.344938 | 9.386228 | | 21 | 0.349059 | 9.498371 | | 22 | 0.349520 | 9.510914 | | 23 | 0.349520 | 9.510914 | | 24 | 0.373393 | 10.160530 | | 25 | 0.373393 | 10.160530 | | 26 | 0.380454 | 10.352683 | | 27 | 0.380902 | 10.364876 | | 28 | 0.380902 | 10.364876 | | 29 | 0.385035 | 10.477338 | | 30 | 0.385035 | 10.477338 | | 31 | 0.396918 | 10.800696 | | 32 | 0.396918 | 10.800696 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 5.623400 eV -------------------------------- 12 -> 16 = -0.425345 12 -> 23 = 0.216180 12 -> 27 = -0.132963 13 -> 17 = -0.425345 13 -> 22 = -0.216180 13 -> 26 = 0.132963 -------------------------------- Excitation n. 2: 5.873106 eV -------------------------------- 12 -> 17 = -0.433098 12 -> 22 = -0.206149 12 -> 26 = 0.124334 13 -> 16 = -0.433098 13 -> 23 = 0.206149 13 -> 27 = -0.124334 -------------------------------- Excitation n. 3: 5.873106 eV -------------------------------- 12 -> 16 = 0.433098 12 -> 23 = -0.206149 12 -> 27 = 0.124334 13 -> 17 = -0.433098 13 -> 22 = -0.206149 13 -> 26 = 0.124334 -------------------------------- Excitation n. 4: 7.424632 eV -------------------------------- 12 -> 15 = 0.176984 12 -> 18 = 0.079131 13 -> 15 = -0.589497 13 -> 18 = -0.263568 13 -> 25 = -0.171443 -------------------------------- Excitation n. 5: 7.424632 eV -------------------------------- 12 -> 15 = -0.589497 12 -> 18 = -0.263568 12 -> 25 = -0.171443 13 -> 15 = -0.176984 13 -> 18 = -0.079131 -------------------------------- Excitation n. 6: 7.852134 eV -------------------------------- 12 -> 17 = 0.490115 12 -> 22 = -0.087286 13 -> 16 = -0.490115 13 -> 23 = -0.087286 -------------------------------- Excitation n. 7: 7.967289 eV -------------------------------- 10 -> 15 = -0.106415 13 -> 14 = 0.646558 13 -> 21 = 0.188844 13 -> 24 = -0.165771 -------------------------------- Excitation n. 8: 7.967289 eV -------------------------------- 11 -> 15 = 0.106415 12 -> 14 = -0.646558 12 -> 21 = -0.188844 12 -> 24 = 0.165771 -------------------------------- Excitation n. 9: 7.969435 eV -------------------------------- 10 -> 17 = 0.388437 10 -> 22 = 0.185969 10 -> 26 = -0.123590 11 -> 16 = 0.388437 11 -> 23 = -0.185969 11 -> 27 = 0.123590 12 -> 20 = -0.147948 12 -> 34 = 0.154249 13 -> 19 = 0.147948 13 -> 35 = 0.154249 -------------------------------- Excitation n. 10: 8.318657 eV -------------------------------- 10 -> 17 = -0.386196 10 -> 22 = -0.168395 10 -> 26 = 0.107412 11 -> 16 = 0.386196 11 -> 23 = -0.168395 11 -> 27 = 0.107412 12 -> 20 = -0.189752 12 -> 34 = 0.135971 13 -> 19 = -0.189752 13 -> 35 = -0.135971 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.012268 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 5.623400 5.347702 -0.275697 1.024693 2 5.873106 5.625903 -0.247204 1.024056 3 5.873106 5.625903 -0.247204 1.024056 4 7.424632 7.387513 -0.037119 1.004813 5 7.424632 7.387513 -0.037119 1.004813 6 7.852134 7.798349 -0.053785 1.010989 7 7.967289 7.941126 -0.026163 1.003223 8 7.967289 7.941126 -0.026163 1.003223 9 7.969435 7.593537 -0.375898 1.035767 10 8.318657 8.000224 -0.318433 1.033611 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------- | BSE calculation: triplet manifold | ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.204081 | 5.553314 | | 2 | 0.217343 | 5.914214 | | 3 | 0.217343 | 5.914214 | | 4 | 0.229258 | 6.238432 | | 5 | 0.274234 | 7.462284 | | 6 | 0.274234 | 7.462284 | | 7 | 0.293069 | 7.974821 | | 8 | 0.293069 | 7.974821 | | 9 | 0.302188 | 8.222961 | | 10 | 0.312268 | 8.497250 | | 11 | 0.313793 | 8.538735 | | 12 | 0.313793 | 8.538735 | | 13 | 0.317446 | 8.638147 | | 14 | 0.317446 | 8.638147 | | 15 | 0.317825 | 8.648463 | | 16 | 0.317825 | 8.648463 | | 17 | 0.323202 | 8.794787 | | 18 | 0.330623 | 8.996716 | | 19 | 0.335691 | 9.134628 | | 20 | 0.339637 | 9.241983 | | 21 | 0.339637 | 9.241983 | | 22 | 0.343415 | 9.344792 | | 23 | 0.349431 | 9.508504 | | 24 | 0.349431 | 9.508504 | | 25 | 0.375882 | 10.228266 | | 26 | 0.375882 | 10.228266 | | 27 | 0.378179 | 10.290781 | | 28 | 0.378179 | 10.290781 | | 29 | 0.388194 | 10.563284 | | 30 | 0.388194 | 10.563284 | | 31 | 0.393007 | 10.694254 | | 32 | 0.393007 | 10.694254 | ------------------------------------------------------------- -------------------------------- Excitation n. 1: 5.553314 eV -------------------------------- 12 -> 17 = 0.429086 12 -> 22 = 0.221001 12 -> 26 = -0.129309 13 -> 16 = -0.429086 13 -> 23 = 0.221001 13 -> 27 = -0.129309 -------------------------------- Excitation n. 2: 5.914214 eV -------------------------------- 12 -> 16 = 0.284520 12 -> 17 = -0.331645 12 -> 22 = -0.161481 12 -> 23 = -0.139316 12 -> 26 = 0.093370 12 -> 27 = 0.077731 13 -> 16 = -0.331645 13 -> 17 = -0.284520 13 -> 22 = -0.139316 13 -> 23 = 0.161481 13 -> 26 = 0.077731 13 -> 27 = -0.093370 -------------------------------- Excitation n. 3: 5.914214 eV -------------------------------- 12 -> 16 = -0.331645 12 -> 17 = -0.284520 12 -> 22 = -0.139316 12 -> 23 = 0.161481 12 -> 26 = 0.077731 12 -> 27 = -0.093370 13 -> 16 = -0.284520 13 -> 17 = 0.331645 13 -> 22 = 0.161481 13 -> 23 = 0.139316 13 -> 26 = -0.093370 13 -> 27 = -0.077731 -------------------------------- Excitation n. 4: 6.238432 eV -------------------------------- 12 -> 16 = 0.444328 12 -> 23 = -0.204190 12 -> 27 = 0.113741 13 -> 17 = 0.444328 13 -> 22 = 0.204190 13 -> 26 = -0.113741 -------------------------------- Excitation n. 5: 7.462284 eV -------------------------------- 13 -> 15 = 0.621443 13 -> 18 = 0.260375 13 -> 25 = 0.178016 -------------------------------- Excitation n. 6: 7.462284 eV -------------------------------- 12 -> 15 = -0.621443 12 -> 18 = -0.260375 12 -> 25 = -0.178016 -------------------------------- Excitation n. 7: 7.974821 eV -------------------------------- 13 -> 14 = -0.653950 13 -> 21 = -0.190908 13 -> 24 = 0.168776 -------------------------------- Excitation n. 8: 7.974821 eV -------------------------------- 12 -> 14 = 0.653950 12 -> 21 = 0.190908 12 -> 24 = -0.168776 -------------------------------- Excitation n. 9: 8.222961 eV -------------------------------- 10 -> 16 = 0.396361 10 -> 23 = -0.207650 10 -> 27 = 0.112939 11 -> 17 = -0.396361 11 -> 22 = -0.207650 11 -> 26 = 0.112939 12 -> 19 = -0.160539 12 -> 35 = -0.098307 13 -> 20 = -0.160539 13 -> 34 = 0.098307 -------------------------------- Excitation n. 10: 8.497250 eV -------------------------------- 12 -> 17 = -0.222903 12 -> 22 = 0.444921 13 -> 16 = 0.222903 13 -> 23 = 0.444921 --------------------------------------------------------------------------------------------------- First-order dynamical correction to static Bethe-Salpeter excitation energies --------------------------------------------------------------------------------------------------- BSE neutral excitation must be lower than the GW gap = 11.012268 eV --------------------------------------------------------------------------------------------------- # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) --------------------------------------------------------------------------------------------------- 1 5.553314 5.055769 -0.497545 1.045908 2 5.914214 5.518889 -0.395325 1.042280 3 5.914214 5.518889 -0.395325 1.042280 4 6.238432 5.926391 -0.312040 1.039072 5 7.462284 7.401309 -0.060975 1.007907 6 7.462284 7.401309 -0.060975 1.007907 7 7.974821 7.949716 -0.025105 1.002622 8 7.974821 7.949716 -0.025105 1.002622 9 8.222961 7.504358 -0.718603 1.072508 10 8.497250 8.404514 -0.092736 1.012034 --------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Tr@BSE@G0W0 correlation energy (singlet) = -0.5202364310 Tr@BSE@G0W0 correlation energy (triplet) = -0.1105466142 Tr@BSE@G0W0 correlation energy = -0.6307830452 Tr@BSE@G0W0 total energy = -153.1437561340 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 2533.416 seconds Total CPU time for QuAcK = 2626.366 seconds