210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.444569 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 5.3857194576 ------------------ Nuclear repulsion energy = 0.1856762143 ------------------ 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 = 1.791 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8269074931 | -0.4110251921 | 1.000000 | | 2 | -0.8768640922 | -0.4088503539 | 0.067895 | | 3 | -0.9414674020 | -0.4873704520 | 0.075506 | | 4 | -0.9860592683 | -0.5638649163 | 0.041965 | | 5 | -0.9977046821 | -0.5995732150 | 0.016734 | | 6 | -0.9997474436 | -0.6139665692 | 0.006334 | | 7 | -1.0000746619 | -0.6198499360 | 0.002503 | | 8 | -1.0001267147 | -0.6222850576 | 0.001058 | | 9 | -1.0001350777 | -0.6232947221 | 0.000442 | | 10 | -1.0001364355 | -0.6237124136 | 0.000184 | | 11 | -1.0001366576 | -0.6238846943 | 0.000076 | | 12 | -1.0001366941 | -0.6239555616 | 0.000031 | | 13 | -1.0001367002 | -0.6239846485 | 0.000013 | | 14 | -1.0001367012 | -0.6239965664 | 0.000005 | | 15 | -1.0001367013 | -0.6240014430 | 0.000002 | | 16 | -1.0001367014 | -0.6240034364 | 0.000001 | | 17 | -1.0001367014 | -0.6240042506 | 0.000000 | | 18 | -1.0001367014 | -0.6240045829 | 0.000000 | | 19 | -1.0001367014 | -0.6240047185 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3718619965 au One-electron a energy: -0.6859309983 au One-electron b energy: -0.6859309983 au Kinetic energy: 0.9977503177 au Kinetic a energy: 0.4988751589 au Kinetic b energy: 0.4988751589 au Potential energy: -2.3696123142 au Potential a energy: -1.1848061571 au Potential b energy: -1.1848061571 au ------------------------------------------------- Two-electron energy: 0.1860490809 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1860490809 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8100537994 au Hartree aa energy: 0.3120023592 au Hartree ab energy: 0.1860490809 au Hartree bb energy: 0.3120023592 au Exchange energy: -0.6240047185 au Exchange a energy: -0.3120023592 au Exchange b energy: -0.3120023592 au ------------------------------------------------- Electronic energy: -1.1858129156 au Nuclear repulsion: 0.1856762143 au UHF energy: -1.0001367014 au ------------------------------------------------- UHF HOMO a energy: -13.602480 eV UHF LUMO a energy: 1.331096 eV UHF HOMOa-LUMOa gap: 14.933576 eV ------------------------------------------------- UHF HOMO b energy: -13.602480 eV UHF LUMO b energy: 1.331096 eV UHF HOMOb-LUMOb gap : 14.933576 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.228817 (exact) : 0.000000 : 0.991906 ------------------------------------------------- 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 -0.01689510 0.73093831 -0.06188508 0.01687669 0.16681617 2 0.00173078 0.02036815 0.00577645 -0.37683173 0.05820021 3 0.00654785 -0.77565905 0.02838535 3.11169121 -0.37708995 4 0.00154778 0.87910918 -0.29483878 -1.94646913 0.19326526 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00002147 -0.00297938 -0.03219675 0.05886795 -0.43672597 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00057891 0.01076458 0.12431815 -0.21400751 1.59426841 11 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00073434 0.00321569 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577 59 -0.00321569 0.00073434 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.06910028 3.19116963 -3.37916714 61 -1.10296686 -4.82989967 0.00000000 0.00000000 0.00000000 62 2.15999680 -0.49326178 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867 64 -0.49326178 -2.15999680 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.49348051 -2.16095462 0.00000000 0.00000000 0.00000000 67 4.82989967 -1.10296686 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867 69 2.16095462 -0.49348051 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 5.25586255 -0.02842479 0.01261039 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49988191 2 0.04891688 3 0.25373552 4 0.35898946 5 0.42514653 6 0.47011368 7 0.47011368 8 0.55322306 9 0.55322306 10 0.69261567 11 1.11022153 12 1.23169673 13 1.81484198 14 1.81484198 15 1.82519237 16 1.90264907 17 1.90264907 18 1.91462570 19 2.06803241 20 2.06803241 21 2.07113210 22 2.07113210 23 2.09362979 24 2.11272972 25 2.11272972 26 2.11734954 27 2.11734954 28 2.28436543 29 3.05487159 30 3.15295219 31 4.42371699 32 4.42371699 33 4.49063383 34 4.49063383 35 4.49697795 36 4.56918338 37 6.05479501 38 6.05479501 39 6.05479566 40 6.05479566 41 6.05498017 42 6.05498017 43 6.05961223 44 6.08642821 45 6.08642821 46 6.08643570 47 6.08643570 48 6.08659368 49 6.08659368 50 6.09133601 51 8.12054259 52 8.12054259 53 8.12062731 54 8.12062731 55 8.12328998 56 8.16460114 57 8.16460114 58 8.16570372 59 8.16570372 60 8.20580249 61 9.63819356 62 9.69876086 63 9.69876086 64 9.71192580 65 9.74172345 66 9.74659781 67 9.74659781 68 9.78357943 69 22.33914230 70 22.62482055 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49988191 2 0.04891688 3 0.25373552 4 0.35898946 5 0.42514653 6 0.47011368 7 0.47011368 8 0.55322306 9 0.55322306 10 0.69261567 11 1.11022153 12 1.23169673 13 1.81484198 14 1.81484198 15 1.82519237 16 1.90264907 17 1.90264907 18 1.91462570 19 2.06803241 20 2.06803241 21 2.07113210 22 2.07113210 23 2.09362979 24 2.11272972 25 2.11272972 26 2.11734954 27 2.11734954 28 2.28436543 29 3.05487159 30 3.15295219 31 4.42371699 32 4.42371699 33 4.49063383 34 4.49063383 35 4.49697795 36 4.56918338 37 6.05479501 38 6.05479501 39 6.05479566 40 6.05479566 41 6.05498017 42 6.05498017 43 6.05961223 44 6.08642821 45 6.08642821 46 6.08643570 47 6.08643570 48 6.08659368 49 6.08659368 50 6.09133601 51 8.12054259 52 8.12054259 53 8.12062731 54 8.12062731 55 8.12328998 56 8.16460114 57 8.16460114 58 8.16570372 59 8.16570372 60 8.20580249 61 9.63819356 62 9.69876086 63 9.69876086 64 9.71192580 65 9.74172345 66 9.74659781 67 9.74659781 68 9.78357943 69 22.33914230 70 22.62482055 Total CPU time for UHF = 1.997 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.364 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.359227 | 9.775058 | | 2 | 0.361313 | 9.831833 | | 3 | 0.474365 | 12.908134 | | 4 | 0.479695 | 13.053163 | | 5 | 0.588946 | 16.026045 | | 6 | 0.591382 | 16.092319 | | 7 | 0.591382 | 16.092319 | | 8 | 0.603792 | 16.430021 | | 9 | 0.603792 | 16.430021 | | 10 | 0.607787 | 16.538720 | | 11 | 0.694028 | 18.885455 | | 12 | 0.694462 | 18.897282 | | 13 | 0.867670 | 23.610495 | | 14 | 0.867670 | 23.610495 | | 15 | 0.868626 | 23.636508 | | 16 | 0.868626 | 23.636508 | | 17 | 0.940981 | 25.605390 | | 18 | 0.945084 | 25.717059 | | 19 | 1.219312 | 33.179171 | | 20 | 1.220507 | 33.211685 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.673243 0.453256 0.109178 3 0.000000 0.000000 0.460779 0.212318 0.067144 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 -1.078918 1.164064 0.457047 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 8 -0.257917 1.313311 0.000000 1.791308 0.721052 9 1.313311 0.257917 0.000000 1.791308 0.721052 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 -0.000000 0.000000 0.067633 0.004574 0.002116 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 0.005439 -0.016239 0.000000 0.000293 0.000170 14 -0.016239 -0.005439 0.000000 0.000293 0.000170 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 -0.237343 0.056332 0.035492 19 0.000000 -0.000000 -0.000300 0.000000 0.000000 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.775058 eV f = 0.0000 = 0.2339 ------------------------------------------------------------- 1A -> 2A = 0.692161 1A -> 3A = 0.102017 1B -> 2B = 0.692161 1B -> 3B = -0.102017 ------------------------------------------------------------- Excitation n. 2: 9.831833 eV f = 0.1092 = 0.2550 ------------------------------------------------------------- 1A -> 2A = 0.693553 1A -> 5A = -0.122176 1B -> 2B = -0.693553 1B -> 5B = -0.122176 ------------------------------------------------------------- Excitation n. 3: 12.908134 eV f = 0.0671 = 0.9873 ------------------------------------------------------------- 1A -> 3A = -0.694662 1A -> 5A = -0.107906 1B -> 3B = -0.694662 1B -> 5B = -0.107906 ------------------------------------------------------------- Excitation n. 4: 13.053163 eV f = 0.0000 = 0.9874 ------------------------------------------------------------- 1A -> 3A = -0.694168 1B -> 3B = 0.694168 ------------------------------------------------------------- Excitation n. 5: 16.026045 eV f = 0.4570 = 0.9608 ------------------------------------------------------------- 1A -> 2A = 0.119321 1A -> 4A = 0.183099 1A -> 5A = 0.638619 1A -> 10A = 0.183935 1B -> 2B = -0.119321 1B -> 4B = 0.183099 1B -> 5B = 0.638619 1B -> 10B = -0.183935 ------------------------------------------------------------- Excitation n. 6: 16.092319 eV f = 0.0000 = 1.0178 ------------------------------------------------------------- 1A -> 6A = 0.380218 1A -> 7A = 0.573438 1A -> 9A = -0.156298 1B -> 6B = -0.615792 1B -> 7B = 0.306916 1B -> 9B = -0.125660 ------------------------------------------------------------- Excitation n. 7: 16.092319 eV f = 0.0000 = 1.0178 ------------------------------------------------------------- 1A -> 6A = -0.573438 1A -> 7A = 0.380218 1A -> 8A = -0.156298 1B -> 6B = 0.306916 1B -> 7B = 0.615792 1B -> 8B = 0.125660 ------------------------------------------------------------- Excitation n. 8: 16.430021 eV f = 0.7211 = 0.9861 ------------------------------------------------------------- 1A -> 6A = 0.658670 1A -> 7A = -0.186104 1A -> 8A = 0.172590 1B -> 6B = 0.477701 1B -> 7B = 0.490186 1B -> 8B = 0.163360 ------------------------------------------------------------- Excitation n. 9: 16.430021 eV f = 0.7211 = 0.9861 ------------------------------------------------------------- 1A -> 6A = -0.186104 1A -> 7A = -0.658670 1A -> 9A = 0.172590 1B -> 6B = -0.490186 1B -> 7B = 0.477701 1B -> 9B = -0.163360 ------------------------------------------------------------- Excitation n. 10: 16.538720 eV f = 0.0000 = 0.8636 ------------------------------------------------------------- 1A -> 4A = 0.207145 1A -> 5A = 0.639288 1A -> 10A = 0.187451 1B -> 4B = -0.207145 1B -> 5B = -0.639288 1B -> 10B = 0.187451 ------------------------------------------------------------- Excitation n. 11: 18.885455 eV f = 0.0021 = 0.8816 ------------------------------------------------------------- 1A -> 4A = 0.680881 1A -> 5A = -0.181081 1B -> 4B = 0.680881 1B -> 5B = -0.181081 ------------------------------------------------------------- Excitation n. 12: 18.897282 eV f = 0.0000 = 0.8862 ------------------------------------------------------------- 1A -> 4A = 0.673402 1A -> 5A = -0.207556 1B -> 4B = -0.673402 1B -> 5B = 0.207556 ------------------------------------------------------------- Excitation n. 13: 23.610495 eV f = 0.0002 = 1.0137 ------------------------------------------------------------- 1A -> 6A = 0.172733 1A -> 8A = -0.663405 1A -> 9A = 0.170909 1B -> 6B = 0.136952 1B -> 7B = 0.108291 1B -> 8B = -0.668444 1B -> 9B = 0.149995 ------------------------------------------------------------- Excitation n. 14: 23.610495 eV f = 0.0002 = 1.0137 ------------------------------------------------------------- 1A -> 7A = -0.172733 1A -> 8A = -0.170909 1A -> 9A = -0.663405 1B -> 6B = -0.108291 1B -> 7B = 0.136952 1B -> 8B = 0.149995 1B -> 9B = 0.668444 ------------------------------------------------------------- Excitation n. 15: 23.636508 eV f = 0.0000 = 0.9825 ------------------------------------------------------------- 1A -> 7A = 0.134949 1A -> 8A = -0.113595 1A -> 9A = 0.679277 1B -> 6B = -0.141343 1B -> 8B = 0.410507 1B -> 9B = 0.552996 ------------------------------------------------------------- Excitation n. 16: 23.636508 eV f = 0.0000 = 0.9825 ------------------------------------------------------------- 1A -> 6A = -0.134949 1A -> 8A = 0.679277 1A -> 9A = 0.113595 1B -> 7B = 0.141343 1B -> 8B = -0.552996 1B -> 9B = 0.410507 ------------------------------------------------------------- Excitation n. 17: 25.605390 eV f = 0.0000 = 1.0555 ------------------------------------------------------------- 1A -> 5A = -0.180485 1A -> 10A = 0.678283 1B -> 5B = 0.180485 1B -> 10B = 0.678283 ------------------------------------------------------------- Excitation n. 18: 25.717059 eV f = 0.0355 = 0.9300 ------------------------------------------------------------- 1A -> 5A = -0.179080 1A -> 10A = 0.679133 1B -> 5B = -0.179080 1B -> 10B = -0.679133 ------------------------------------------------------------- Excitation n. 19: 33.179171 eV f = 0.0000 = 1.0194 ------------------------------------------------------------- 1A -> 11A = -0.684390 1A -> 12A = 0.160447 1B -> 11B = 0.684390 1B -> 12B = -0.160447 ------------------------------------------------------------- Excitation n. 20: 33.211685 eV f = 0.0000 = 0.9822 ------------------------------------------------------------- 1A -> 11A = -0.682535 1A -> 12A = 0.168353 1B -> 11B = -0.682535 1B -> 12B = 0.168353 Thomas-Reiche-Kuhn sum rule = 2.113421 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 19.161 seconds