207 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.716074 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 6.8030140516 ------------------ Nuclear repulsion energy = 0.1469936696 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.755 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7868361071 | -0.3903191084 | 1.000000 | | 2 | -0.8681427013 | -0.4155907767 | 0.092477 | | 3 | -0.9673392522 | -0.5359979571 | 0.066487 | | 4 | -0.9957893139 | -0.5937791187 | 0.021903 | | 5 | -0.9994110109 | -0.6130572922 | 0.007447 | | 6 | -0.9998459992 | -0.6202362031 | 0.003038 | | 7 | -0.9999029049 | -0.6230506250 | 0.001224 | | 8 | -0.9999109315 | -0.6241664730 | 0.000490 | | 9 | -0.9999121174 | -0.6246092210 | 0.000195 | | 10 | -0.9999122970 | -0.6247846688 | 0.000078 | | 11 | -0.9999123246 | -0.6248540955 | 0.000031 | | 12 | -0.9999123288 | -0.6248815369 | 0.000012 | | 13 | -0.9999123295 | -0.6248923740 | 0.000005 | | 14 | -0.9999123296 | -0.6248966510 | 0.000002 | | 15 | -0.9999123296 | -0.6248983382 | 0.000001 | | 16 | -0.9999123296 | -0.6248990035 | 0.000000 | | 17 | -0.9999123296 | -0.6248992658 | 0.000000 | | 18 | -0.9999123296 | -0.6248993693 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2939367506 au One-electron a energy: -0.6469683753 au One-electron b energy: -0.6469683753 au Kinetic energy: 0.9996503068 au Kinetic a energy: 0.4998251534 au Kinetic b energy: 0.4998251534 au Potential energy: -2.2935870574 au Potential a energy: -1.1467935287 au Potential b energy: -1.1467935287 au ------------------------------------------------- Two-electron energy: 0.1470307514 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1470307514 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7719301206 au Hartree aa energy: 0.3124496846 au Hartree ab energy: 0.1470307514 au Hartree bb energy: 0.3124496846 au Exchange energy: -0.6248993693 au Exchange a energy: -0.3124496846 au Exchange b energy: -0.3124496846 au ------------------------------------------------- Electronic energy: -1.1469059992 au Nuclear repulsion: 0.1469936696 au UHF energy: -0.9999123296 au ------------------------------------------------- UHF HOMO a energy: -13.603996 eV UHF LUMO a energy: 1.250811 eV UHF HOMOa-LUMOa gap: 14.854807 eV ------------------------------------------------- UHF HOMO b energy: -13.603996 eV UHF LUMO b energy: 1.250811 eV UHF HOMOb-LUMOb gap : 14.854807 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235291 (exact) : 0.000000 : 0.999132 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. -0.000000 -0.000000 -0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775 2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328 3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568 4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916 59 0.00022674 -0.00062494 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.09813935 -3.36397014 -3.19567159 61 0.38895840 0.14112249 0.00000000 0.00000000 0.00000000 62 -0.06311190 0.17394749 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620 64 0.17394749 0.06311190 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.17405183 0.06314976 0.00000000 0.00000000 0.00000000 67 -0.14112249 0.38895840 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620 69 -0.06314976 0.17405183 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.62226719 -0.03543968 0.13121013 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993762 2 0.04596646 3 0.24542173 4 0.35101914 5 0.47444395 6 0.47806923 7 0.47806923 8 0.54493145 9 0.54493145 10 0.58405195 11 1.12855584 12 1.22279122 13 1.80046901 14 1.82492113 15 1.82492113 16 1.89507823 17 1.89507823 18 1.95044354 19 2.06813718 20 2.06813718 21 2.06815632 22 2.06815632 23 2.07366492 24 2.11291889 25 2.11291889 26 2.11292520 27 2.11292520 28 2.11756229 29 3.05789939 30 3.13483403 31 4.40043747 32 4.42987831 33 4.42987831 34 4.47999243 35 4.47999243 36 4.54615071 37 6.05499949 38 6.05499949 39 6.05500062 40 6.05500062 41 6.05500099 42 6.05500099 43 6.05510353 44 6.08670153 45 6.08670153 46 6.08670205 47 6.08670205 48 6.08670233 49 6.08670233 50 6.08680231 51 8.12083571 52 8.12083571 53 8.12083818 54 8.12083818 55 8.12243771 56 8.16497665 57 8.16497665 58 8.16497814 59 8.16497814 60 8.16657550 61 9.64027871 62 9.68964321 63 9.69991964 64 9.69991964 65 9.70282129 66 9.74349689 67 9.74349689 68 9.77264871 69 22.34849305 70 22.52908062 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993762 2 0.04596646 3 0.24542173 4 0.35101914 5 0.47444395 6 0.47806923 7 0.47806923 8 0.54493145 9 0.54493145 10 0.58405195 11 1.12855584 12 1.22279122 13 1.80046901 14 1.82492113 15 1.82492113 16 1.89507823 17 1.89507823 18 1.95044354 19 2.06813718 20 2.06813718 21 2.06815632 22 2.06815632 23 2.07366492 24 2.11291889 25 2.11291889 26 2.11292520 27 2.11292520 28 2.11756229 29 3.05789939 30 3.13483403 31 4.40043747 32 4.42987831 33 4.42987831 34 4.47999243 35 4.47999243 36 4.54615071 37 6.05499949 38 6.05499949 39 6.05500062 40 6.05500062 41 6.05500099 42 6.05500099 43 6.05510353 44 6.08670153 45 6.08670153 46 6.08670205 47 6.08670205 48 6.08670233 49 6.08670233 50 6.08680231 51 8.12083571 52 8.12083571 53 8.12083818 54 8.12083818 55 8.12243771 56 8.16497665 57 8.16497665 58 8.16497814 59 8.16497814 60 8.16657550 61 9.64027871 62 9.68964321 63 9.69991964 64 9.69991964 65 9.70282129 66 9.74349689 67 9.74349689 68 9.77264871 69 22.34849305 70 22.52908062 Total CPU time for UHF = 1.419 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.516 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.390956 | 10.638451 | | 2 | 0.391208 | 10.645312 | | 3 | 0.475084 | 12.927687 | | 4 | 0.476198 | 12.957997 | | 5 | 0.585803 | 15.940520 | | 6 | 0.596009 | 16.218233 | | 7 | 0.596433 | 16.229780 | | 8 | 0.596433 | 16.229780 | | 9 | 0.602148 | 16.385291 | | 10 | 0.602148 | 16.385291 | | 11 | 0.735226 | 20.006520 | | 12 | 0.735789 | 20.021848 | | 13 | 0.901215 | 24.523304 | | 14 | 0.901215 | 24.523304 | | 15 | 0.901253 | 24.524337 | | 16 | 0.901253 | 24.524337 | | 17 | 0.904699 | 24.618121 | | 18 | 0.905404 | 24.637291 | | 19 | 1.229093 | 33.445324 | | 20 | 1.229107 | 33.445714 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 -0.000000 0.000000 0.000000 0.000000 2 -0.000000 0.000000 -0.395544 0.156455 0.040804 3 -0.000000 -0.000000 0.211721 0.044826 0.014197 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -1.246604 1.554021 0.606900 6 0.000000 -0.000000 0.000000 0.000000 0.000000 7 0.000000 -0.000000 0.000000 0.000000 0.000000 8 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 1.325881 -0.166911 -0.000000 1.785820 0.716886 10 -0.166911 -1.325881 -0.000000 1.785820 0.716886 11 -0.000000 0.000000 -0.274302 0.075241 0.036880 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 0.014939 -0.000584 -0.000000 0.000224 0.000134 14 0.000584 0.014939 -0.000000 0.000224 0.000134 15 -0.000000 0.000000 -0.000000 0.000000 0.000000 16 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 -0.000000 0.000000 0.000000 18 0.000000 -0.000000 0.055837 0.003118 0.001882 19 0.000000 0.000000 -0.000000 0.000000 0.000000 20 -0.000000 -0.000000 -0.009484 0.000090 0.000074 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.638451 eV f = 0.0000 = 0.2998 ------------------------------------------------------------- 1A -> 2A = 0.685821 1A -> 3A = 0.161330 1B -> 2B = -0.685821 1B -> 3B = 0.161330 ------------------------------------------------------------- Excitation n. 2: 10.645312 eV f = 0.0408 = 0.3130 ------------------------------------------------------------- 1A -> 2A = -0.687626 1A -> 3A = -0.148242 1B -> 2B = -0.687626 1B -> 3B = 0.148242 ------------------------------------------------------------- Excitation n. 3: 12.927687 eV f = 0.0142 = 0.9242 ------------------------------------------------------------- 1A -> 2A = 0.141753 1A -> 3A = -0.684971 1B -> 2B = 0.141753 1B -> 3B = 0.684971 ------------------------------------------------------------- Excitation n. 4: 12.957997 eV f = 0.0000 = 0.9232 ------------------------------------------------------------- 1A -> 2A = -0.156972 1A -> 3A = 0.682491 1B -> 2B = 0.156972 1B -> 3B = 0.682491 ------------------------------------------------------------- Excitation n. 5: 15.940520 eV f = 0.6069 = 0.9272 ------------------------------------------------------------- 1A -> 4A = -0.407735 1A -> 5A = -0.527167 1A -> 10A = 0.214402 1B -> 4B = 0.407735 1B -> 5B = 0.527167 1B -> 10B = 0.214402 ------------------------------------------------------------- Excitation n. 6: 16.218233 eV f = 0.0000 = 0.9233 ------------------------------------------------------------- 1A -> 4A = -0.417827 1A -> 5A = -0.521211 1A -> 10A = 0.215861 1B -> 4B = -0.417827 1B -> 5B = -0.521211 1B -> 10B = -0.215861 ------------------------------------------------------------- Excitation n. 7: 16.229780 eV f = 0.0000 = 1.0009 ------------------------------------------------------------- 1A -> 6A = 0.700055 1B -> 6B = 0.687198 1B -> 7B = 0.158856 ------------------------------------------------------------- Excitation n. 8: 16.229780 eV f = 0.0000 = 1.0009 ------------------------------------------------------------- 1A -> 7A = -0.700055 1B -> 6B = 0.158856 1B -> 7B = -0.687198 ------------------------------------------------------------- Excitation n. 9: 16.385291 eV f = 0.7169 = 0.9994 ------------------------------------------------------------- 1A -> 6A = 0.695155 1A -> 7A = -0.118068 1B -> 6B = -0.693567 1B -> 7B = -0.127063 ------------------------------------------------------------- Excitation n. 10: 16.385291 eV f = 0.7169 = 0.9994 ------------------------------------------------------------- 1A -> 6A = -0.118068 1A -> 7A = -0.695155 1B -> 6B = -0.127063 1B -> 7B = 0.693567 ------------------------------------------------------------- Excitation n. 11: 20.006520 eV f = 0.0369 = 0.8619 ------------------------------------------------------------- 1A -> 4A = 0.574348 1A -> 5A = -0.394227 1A -> 10A = 0.114948 1B -> 4B = -0.574348 1B -> 5B = 0.394227 1B -> 10B = 0.114948 ------------------------------------------------------------- Excitation n. 12: 20.021848 eV f = 0.0000 = 0.8648 ------------------------------------------------------------- 1A -> 4A = -0.567319 1A -> 5A = 0.402386 1A -> 10A = -0.121030 1B -> 4B = -0.567319 1B -> 5B = 0.402386 1B -> 10B = 0.121030 ------------------------------------------------------------- Excitation n. 13: 24.523304 eV f = 0.0001 = 1.0006 ------------------------------------------------------------- 1A -> 8A = 0.271491 1A -> 9A = 0.651718 1B -> 8B = 0.537766 1B -> 9B = -0.457440 ------------------------------------------------------------- Excitation n. 14: 24.523304 eV f = 0.0001 = 1.0006 ------------------------------------------------------------- 1A -> 8A = -0.651718 1A -> 9A = 0.271491 1B -> 8B = 0.457440 1B -> 9B = 0.537766 ------------------------------------------------------------- Excitation n. 15: 24.524337 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 8A = -0.566219 1A -> 9A = -0.422073 1B -> 8B = 0.229128 1B -> 9B = -0.668020 ------------------------------------------------------------- Excitation n. 16: 24.524337 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 8A = 0.422073 1A -> 9A = -0.566219 1B -> 8B = 0.668020 1B -> 9B = 0.229128 ------------------------------------------------------------- Excitation n. 17: 24.618121 eV f = 0.0000 = 1.0033 ------------------------------------------------------------- 1A -> 5A = 0.242539 1A -> 10A = 0.659839 1B -> 5B = 0.242539 1B -> 10B = -0.659839 ------------------------------------------------------------- Excitation n. 18: 24.637291 eV f = 0.0019 = 0.9869 ------------------------------------------------------------- 1A -> 5A = -0.237918 1A -> 10A = -0.661467 1B -> 5B = 0.237918 1B -> 10B = -0.661467 ------------------------------------------------------------- Excitation n. 19: 33.445324 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 11A = 0.702292 1B -> 11B = -0.702292 ------------------------------------------------------------- Excitation n. 20: 33.445714 eV f = 0.0001 = 0.9999 ------------------------------------------------------------- 1A -> 11A = -0.702271 1B -> 11B = -0.702271 Thomas-Reiche-Kuhn sum rule = 2.134778 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.697 seconds