210 significant shell pairs computed in 0.000165 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 4.986070 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 5.2912331513 ------------------ Nuclear repulsion energy = 0.1889918610 ------------------ 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 = 1.127 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8303626701 | -0.4133089675 | 1.000000 | | 2 | -0.8785789321 | -0.4093958285 | 0.065955 | | 3 | -0.9398734752 | -0.4838116050 | 0.075046 | | 4 | -0.9848503005 | -0.5604446792 | 0.043596 | | 5 | -0.9974242965 | -0.5977609694 | 0.017939 | | 6 | -0.9997285841 | -0.6130519860 | 0.006873 | | 7 | -1.0001080350 | -0.6193508280 | 0.002677 | | 8 | -1.0001696145 | -0.6219744066 | 0.001140 | | 9 | -1.0001796693 | -0.6230689249 | 0.000480 | | 10 | -1.0001813250 | -0.6235244946 | 0.000201 | | 11 | -1.0001815995 | -0.6237135391 | 0.000083 | | 12 | -1.0001816452 | -0.6237917693 | 0.000035 | | 13 | -1.0001816528 | -0.6238240696 | 0.000014 | | 14 | -1.0001816541 | -0.6238373824 | 0.000006 | | 15 | -1.0001816543 | -0.6238428619 | 0.000002 | | 16 | -1.0001816543 | -0.6238451147 | 0.000001 | | 17 | -1.0001816543 | -0.6238460403 | 0.000000 | | 18 | -1.0001816543 | -0.6238464203 | 0.000000 | | 19 | -1.0001816543 | -0.6238465762 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3786087642 au One-electron a energy: -0.6893043821 au One-electron b energy: -0.6893043821 au Kinetic energy: 0.9974126930 au Kinetic a energy: 0.4987063465 au Kinetic b energy: 0.4987063465 au Potential energy: -2.3760214572 au Potential a energy: -1.1880107286 au Potential b energy: -1.1880107286 au ------------------------------------------------- Two-electron energy: 0.1894352489 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1894352489 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8132818251 au Hartree aa energy: 0.3119232881 au Hartree ab energy: 0.1894352489 au Hartree bb energy: 0.3119232881 au Exchange energy: -0.6238465762 au Exchange a energy: -0.3119232881 au Exchange b energy: -0.3119232881 au ------------------------------------------------- Electronic energy: -1.1891735153 au Nuclear repulsion: 0.1889918610 au UHF energy: -1.0001816543 au ------------------------------------------------- UHF HOMO a energy: -13.602132 eV UHF LUMO a energy: 1.339753 eV UHF HOMOa-LUMOa gap: 14.941885 eV ------------------------------------------------- UHF HOMO b energy: -13.602132 eV UHF LUMO b energy: 1.339753 eV UHF HOMOb-LUMOb gap : 14.941885 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.227666 (exact) : 0.000000 : 0.990624 ------------------------------------------------- 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 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080 2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167 3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645 4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632 14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137 20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00087154 0.07824538 0.01053756 0.33750860 -0.01016373 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 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0.00000000 0.00000000 57 0.00095345 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.27231170 -0.01040650 -3.12478105 3.44545963 59 0.00369575 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.35961998 -0.03445863 -3.18222428 3.39108455 61 -1.23876926 0.00000000 0.00000000 0.00000000 0.00000000 62 -2.14737333 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724 64 -0.55399446 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.55428968 0.00000000 0.00000000 0.00000000 0.00000000 67 -4.80167273 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724 69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000 70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49986912 2 0.04923502 3 0.25378913 4 0.35874134 5 0.42596686 6 0.46879517 7 0.46879517 8 0.55472032 9 0.55472032 10 0.70077793 11 1.10871096 12 1.23317717 13 1.81388021 14 1.81388021 15 1.83512407 16 1.90255864 17 1.90255864 18 1.90472487 19 2.06801596 20 2.06801596 21 2.07150882 22 2.07150882 23 2.09193906 24 2.11270321 25 2.11270321 26 2.11933698 27 2.11933698 28 2.30871424 29 3.05902016 30 3.15317169 31 4.42413698 32 4.42413698 33 4.49105635 34 4.49105635 35 4.51008393 36 4.56407000 37 6.05476553 38 6.05476553 39 6.05476604 40 6.05476604 41 6.05503382 42 6.05503382 43 6.06105343 44 6.08638495 45 6.08638495 46 6.08639422 47 6.08639422 48 6.08662864 49 6.08662864 50 6.09293812 51 8.12043597 52 8.12043597 53 8.12049687 54 8.12049687 55 8.12081536 56 8.16454197 57 8.16454197 58 8.16623086 59 8.16623086 60 8.21854190 61 9.64002703 62 9.69905102 63 9.69905102 64 9.70976866 65 9.74672830 66 9.74672830 67 9.74691959 68 9.78626885 69 22.38403935 70 22.60536551 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49986912 2 0.04923502 3 0.25378913 4 0.35874134 5 0.42596686 6 0.46879517 7 0.46879517 8 0.55472032 9 0.55472032 10 0.70077793 11 1.10871096 12 1.23317717 13 1.81388021 14 1.81388021 15 1.83512407 16 1.90255864 17 1.90255864 18 1.90472487 19 2.06801596 20 2.06801596 21 2.07150882 22 2.07150882 23 2.09193906 24 2.11270321 25 2.11270321 26 2.11933698 27 2.11933698 28 2.30871424 29 3.05902016 30 3.15317169 31 4.42413698 32 4.42413698 33 4.49105635 34 4.49105635 35 4.51008393 36 4.56407000 37 6.05476553 38 6.05476553 39 6.05476604 40 6.05476604 41 6.05503382 42 6.05503382 43 6.06105343 44 6.08638495 45 6.08638495 46 6.08639422 47 6.08639422 48 6.08662864 49 6.08662864 50 6.09293812 51 8.12043597 52 8.12043597 53 8.12049687 54 8.12049687 55 8.12081536 56 8.16454197 57 8.16454197 58 8.16623086 59 8.16623086 60 8.21854190 61 9.64002703 62 9.69905102 63 9.69905102 64 9.70976866 65 9.74672830 66 9.74672830 67 9.74691959 68 9.78626885 69 22.38403935 70 22.60536551 Total CPU time for UHF = 1.597 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.469 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.356834 | 9.709960 | | 2 | 0.359273 | 9.776328 | | 3 | 0.473683 | 12.889571 | | 4 | 0.479581 | 13.050073 | | 5 | 0.590644 | 16.072236 | | 6 | 0.590644 | 16.072236 | | 7 | 0.590841 | 16.077592 | | 8 | 0.603857 | 16.431790 | | 9 | 0.603857 | 16.431790 | | 10 | 0.610500 | 16.612546 | | 11 | 0.690387 | 18.786391 | | 12 | 0.690643 | 18.793359 | | 13 | 0.865152 | 23.541988 | | 14 | 0.865152 | 23.541988 | | 15 | 0.866290 | 23.572962 | | 16 | 0.866290 | 23.572962 | | 17 | 0.945611 | 25.731391 | | 18 | 0.950013 | 25.851175 | | 19 | 1.219146 | 33.174645 | | 20 | 1.220543 | 33.212663 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.694682 0.482584 0.115586 3 -0.000000 -0.000000 0.473717 0.224408 0.070866 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 -1.062476 1.128854 0.444649 8 0.050178 1.337637 0.000000 1.791792 0.721324 9 -1.337637 0.050178 0.000000 1.791792 0.721324 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 -0.000000 -0.000000 -0.045227 0.002045 0.000941 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000827 0.022221 0.000000 0.000494 0.000285 14 0.022221 -0.000827 0.000000 0.000494 0.000285 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 -0.241328 0.058239 0.036885 19 0.000000 0.000000 -0.001151 0.000001 0.000001 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.709960 eV f = 0.0000 = 0.2296 ------------------------------------------------------------- 1A -> 2A = -0.692382 1B -> 2B = -0.692382 ------------------------------------------------------------- Excitation n. 2: 9.776328 eV f = 0.1156 = 0.2500 ------------------------------------------------------------- 1A -> 2A = -0.693674 1A -> 5A = -0.123452 1B -> 2B = 0.693674 1B -> 5B = 0.123452 ------------------------------------------------------------- Excitation n. 3: 12.889571 eV f = 0.0709 = 0.9910 ------------------------------------------------------------- 1A -> 3A = -0.694988 1A -> 5A = -0.107946 1B -> 3B = 0.694988 1B -> 5B = 0.107946 ------------------------------------------------------------- Excitation n. 4: 13.050073 eV f = 0.0000 = 0.9901 ------------------------------------------------------------- 1A -> 3A = 0.694845 1B -> 3B = 0.694845 ------------------------------------------------------------- Excitation n. 5: 16.072236 eV f = 0.0000 = 1.0210 ------------------------------------------------------------- 1A -> 6A = -0.668489 1A -> 7A = 0.155032 1A -> 8A = -0.114821 1A -> 9A = 0.120878 1B -> 6B = -0.569065 1B -> 7B = 0.383508 1B -> 8B = -0.103100 1B -> 9B = 0.131018 ------------------------------------------------------------- Excitation n. 6: 16.072236 eV f = 0.0000 = 1.0210 ------------------------------------------------------------- 1A -> 6A = 0.155032 1A -> 7A = 0.668489 1A -> 8A = 0.120878 1A -> 9A = 0.114821 1B -> 6B = 0.383508 1B -> 7B = 0.569065 1B -> 8B = 0.131018 1B -> 9B = 0.103100 ------------------------------------------------------------- Excitation n. 7: 16.077592 eV f = 0.4446 = 0.9704 ------------------------------------------------------------- 1A -> 2A = -0.120703 1A -> 4A = 0.145355 1A -> 5A = 0.649054 1A -> 10A = -0.178878 1B -> 2B = 0.120703 1B -> 4B = -0.145355 1B -> 5B = -0.649054 1B -> 10B = 0.178878 ------------------------------------------------------------- Excitation n. 8: 16.431790 eV f = 0.7213 = 0.9834 ------------------------------------------------------------- 1A -> 6A = -0.603278 1A -> 7A = -0.318441 1A -> 8A = -0.181838 1B -> 6B = 0.677214 1B -> 8B = 0.179400 ------------------------------------------------------------- Excitation n. 9: 16.431790 eV f = 0.7213 = 0.9834 ------------------------------------------------------------- 1A -> 6A = -0.318441 1A -> 7A = 0.603278 1A -> 9A = 0.181838 1B -> 7B = -0.677214 1B -> 9B = -0.179400 ------------------------------------------------------------- Excitation n. 10: 16.612546 eV f = 0.0000 = 0.8605 ------------------------------------------------------------- 1A -> 4A = 0.169780 1A -> 5A = 0.651398 1A -> 10A = -0.182805 1B -> 4B = 0.169780 1B -> 5B = 0.651398 1B -> 10B = -0.182805 ------------------------------------------------------------- Excitation n. 11: 18.786391 eV f = 0.0009 = 0.8795 ------------------------------------------------------------- 1A -> 4A = -0.689906 1A -> 5A = 0.142403 1B -> 4B = 0.689906 1B -> 5B = -0.142403 ------------------------------------------------------------- Excitation n. 12: 18.793359 eV f = 0.0000 = 0.8866 ------------------------------------------------------------- 1A -> 4A = 0.683744 1A -> 5A = -0.169956 1B -> 4B = 0.683744 1B -> 5B = -0.169956 ------------------------------------------------------------- Excitation n. 13: 23.541988 eV f = 0.0003 = 1.0163 ------------------------------------------------------------- 1A -> 6A = 0.162255 1A -> 8A = -0.679465 1B -> 6B = -0.182117 1B -> 8B = 0.670337 1B -> 9B = -0.129497 ------------------------------------------------------------- Excitation n. 14: 23.541988 eV f = 0.0003 = 1.0163 ------------------------------------------------------------- 1A -> 7A = 0.162255 1A -> 9A = -0.679465 1B -> 7B = -0.182117 1B -> 8B = 0.129497 1B -> 9B = 0.670337 ------------------------------------------------------------- Excitation n. 15: 23.572962 eV f = 0.0000 = 0.9792 ------------------------------------------------------------- 1A -> 6A = 0.155719 1A -> 8A = -0.672041 1A -> 9A = 0.141942 1B -> 6B = 0.167344 1B -> 8B = -0.655957 1B -> 9B = 0.203734 ------------------------------------------------------------- Excitation n. 16: 23.572962 eV f = 0.0000 = 0.9792 ------------------------------------------------------------- 1A -> 7A = -0.155719 1A -> 8A = 0.141942 1A -> 9A = 0.672041 1B -> 7B = -0.167344 1B -> 8B = 0.203734 1B -> 9B = 0.655957 ------------------------------------------------------------- Excitation n. 17: 25.731391 eV f = 0.0000 = 1.0619 ------------------------------------------------------------- 1A -> 5A = 0.176635 1A -> 10A = 0.679207 1B -> 5B = 0.176635 1B -> 10B = 0.679207 ------------------------------------------------------------- Excitation n. 18: 25.851175 eV f = 0.0369 = 0.9242 ------------------------------------------------------------- 1A -> 5A = -0.175206 1A -> 10A = -0.680081 1B -> 5B = 0.175206 1B -> 10B = 0.680081 ------------------------------------------------------------- Excitation n. 19: 33.174645 eV f = 0.0000 = 1.0224 ------------------------------------------------------------- 1A -> 11A = -0.682985 1A -> 12A = 0.165265 1B -> 11B = 0.682985 1B -> 12B = -0.165265 ------------------------------------------------------------- Excitation n. 20: 33.212663 eV f = 0.0000 = 0.9795 ------------------------------------------------------------- 1A -> 11A = -0.680881 1A -> 12A = 0.174002 1B -> 11B = -0.680881 1B -> 12B = 0.174002 Thomas-Reiche-Kuhn sum rule = 2.112147 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.204 seconds