210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.362074 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 5.5746920701 ------------------ Nuclear repulsion energy = 0.1793821053 ------------------ 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 = 1.600 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8203137832 | -0.4069064444 | 1.000000 | | 2 | -0.8739511060 | -0.4082291632 | 0.071687 | | 3 | -0.9449210772 | -0.4945917569 | 0.075868 | | 4 | -0.9882150043 | -0.5700332830 | 0.038711 | | 5 | -0.9981625558 | -0.6026808909 | 0.014566 | | 6 | -0.9997756895 | -0.6154969151 | 0.005389 | | 7 | -1.0000218244 | -0.6206708796 | 0.002207 | | 8 | -1.0000596529 | -0.6227897245 | 0.000921 | | 9 | -1.0000655670 | -0.6236590321 | 0.000381 | | 10 | -1.0000665049 | -0.6240149116 | 0.000157 | | 11 | -1.0000666551 | -0.6241601891 | 0.000064 | | 12 | -1.0000666793 | -0.6242193437 | 0.000026 | | 13 | -1.0000666832 | -0.6242433809 | 0.000011 | | 14 | -1.0000666839 | -0.6242531326 | 0.000004 | | 15 | -1.0000666840 | -0.6242570838 | 0.000002 | | 16 | -1.0000666840 | -0.6242586832 | 0.000001 | | 17 | -1.0000666840 | -0.6242593302 | 0.000000 | | 18 | -1.0000666840 | -0.6242595917 | 0.000000 | | 19 | -1.0000666840 | -0.6242596974 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3590949081 au One-electron a energy: -0.6795474540 au One-electron b energy: -0.6795474540 au Kinetic energy: 0.9982942193 au Kinetic a energy: 0.4991471097 au Kinetic b energy: 0.4991471097 au Potential energy: -2.3573891274 au Potential a energy: -1.1786945637 au Potential b energy: -1.1786945637 au ------------------------------------------------- Two-electron energy: 0.1796461188 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1796461188 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8039058162 au Hartree aa energy: 0.3121298487 au Hartree ab energy: 0.1796461188 au Hartree bb energy: 0.3121298487 au Exchange energy: -0.6242596974 au Exchange a energy: -0.3121298487 au Exchange b energy: -0.3121298487 au ------------------------------------------------- Electronic energy: -1.1794487893 au Nuclear repulsion: 0.1793821053 au UHF energy: -1.0000666840 au ------------------------------------------------- UHF HOMO a energy: -13.603008 eV UHF LUMO a energy: 1.315360 eV UHF HOMOa-LUMOa gap: 14.918369 eV ------------------------------------------------- UHF HOMO b energy: -13.603008 eV UHF LUMO b energy: 1.315360 eV UHF HOMOb-LUMOb gap : 14.918369 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.230670 (exact) : 0.000000 : 0.993972 ------------------------------------------------- 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 0.01396014 -0.72937494 0.06783076 -0.03226992 -0.17207062 2 -0.00139193 -0.01996026 -0.00019088 0.36930732 -0.08311057 3 -0.00570877 0.77380232 -0.04420657 -3.05863633 0.63845425 4 -0.00099059 -0.87475026 0.28195423 1.91040328 -0.33567143 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00010562 0.00322569 0.02381970 -0.03357264 0.46663637 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00016845 -0.01170250 -0.09264704 0.12165486 -1.70314523 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0.00000000 0.00000000 0.05178984 -14.96986509 15.47623760 40 -0.25204619 -1.30982890 0.00000000 0.00000000 0.00000000 41 1.30982890 -0.25204619 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 1.43603272 -0.05051819 -0.00854875 43 1.67011228 8.67920798 0.00000000 0.00000000 0.00000000 44 -8.67920798 1.67011228 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -9.04115806 0.17904021 0.02189304 46 -0.12432214 -0.64607497 0.00000000 0.00000000 0.00000000 47 0.64607497 -0.12432214 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.75023956 -0.03131895 0.00704008 49 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00053488 -0.00277965 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976 53 0.00277965 -0.00053488 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.06435662 3.42799803 -3.59406300 55 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00044408 0.00230780 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971 59 -0.00230780 0.00044408 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.07409271 3.19366559 -3.37229712 61 -0.93598358 -4.86410182 0.00000000 0.00000000 0.00000000 62 2.17529247 -0.41858458 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890 64 -0.41858458 -2.17529247 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.41870664 -2.17592678 0.00000000 0.00000000 0.00000000 67 4.86410182 -0.93598358 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890 69 2.17592678 -0.41870664 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 5.00485222 -0.08010348 -0.01040356 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49990133 2 0.04833860 3 0.25340484 4 0.35882865 5 0.42618244 6 0.47240279 7 0.47240279 8 0.55070073 9 0.55070073 10 0.67630781 11 1.11401742 12 1.22850347 13 1.80695424 14 1.81686941 15 1.81686941 16 1.90205195 17 1.90205195 18 1.93613111 19 2.06805803 20 2.06805803 21 2.07014605 22 2.07014605 23 2.09485747 24 2.11277708 25 2.11277708 26 2.11497681 27 2.11497681 28 2.23987370 29 3.04883045 30 3.15176247 31 4.42358485 32 4.42358485 33 4.46553926 34 4.48935923 35 4.48935923 36 4.58440814 37 6.05484544 38 6.05484544 39 6.05484628 40 6.05484628 41 6.05492981 42 6.05492981 43 6.05750011 44 6.08650014 45 6.08650014 46 6.08650492 47 6.08650492 48 6.08657189 49 6.08657189 50 6.08912531 51 8.12061837 52 8.12061837 53 8.12076277 54 8.12076277 55 8.12582416 56 8.16470036 57 8.16470036 58 8.16516675 59 8.16516675 60 8.18786559 61 9.63481833 62 9.69844758 63 9.69844758 64 9.71275371 65 9.72929485 66 9.74623592 67 9.74623592 68 9.78460456 69 22.26254714 70 22.66429222 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49990133 2 0.04833860 3 0.25340484 4 0.35882865 5 0.42618244 6 0.47240279 7 0.47240279 8 0.55070073 9 0.55070073 10 0.67630781 11 1.11401742 12 1.22850347 13 1.80695424 14 1.81686941 15 1.81686941 16 1.90205195 17 1.90205195 18 1.93613111 19 2.06805803 20 2.06805803 21 2.07014605 22 2.07014605 23 2.09485747 24 2.11277708 25 2.11277708 26 2.11497681 27 2.11497681 28 2.23987370 29 3.04883045 30 3.15176247 31 4.42358485 32 4.42358485 33 4.46553926 34 4.48935923 35 4.48935923 36 4.58440814 37 6.05484544 38 6.05484544 39 6.05484628 40 6.05484628 41 6.05492981 42 6.05492981 43 6.05750011 44 6.08650014 45 6.08650014 46 6.08650492 47 6.08650492 48 6.08657189 49 6.08657189 50 6.08912531 51 8.12061837 52 8.12061837 53 8.12076277 54 8.12076277 55 8.12582416 56 8.16470036 57 8.16470036 58 8.16516675 59 8.16516675 60 8.18786559 61 9.63481833 62 9.69844758 63 9.69844758 64 9.71275371 65 9.72929485 66 9.74623592 67 9.74623592 68 9.78460456 69 22.26254714 70 22.66429222 Total CPU time for UHF = 1.870 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.432 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.363872 | 9.901452 | | 2 | 0.365395 | 9.942917 | | 3 | 0.475517 | 12.939484 | | 4 | 0.479832 | 13.056884 | | 5 | 0.586073 | 15.947855 | | 6 | 0.592637 | 16.126464 | | 7 | 0.592637 | 16.126464 | | 8 | 0.603380 | 16.418797 | | 9 | 0.603633 | 16.425681 | | 10 | 0.603633 | 16.425681 | | 11 | 0.701369 | 19.085231 | | 12 | 0.702089 | 19.104827 | | 13 | 0.872653 | 23.746102 | | 14 | 0.872653 | 23.746102 | | 15 | 0.873318 | 23.764185 | | 16 | 0.873318 | 23.764185 | | 17 | 0.932313 | 25.369542 | | 18 | 0.935842 | 25.465551 | | 19 | 1.220193 | 33.203135 | | 20 | 1.221029 | 33.225884 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.631664 0.398999 0.097195 3 0.000000 0.000000 0.430159 0.185037 0.058659 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 0.000000 1.110592 1.233414 0.481914 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 -0.590421 1.200706 -0.000000 1.790292 0.720453 10 -1.200706 -0.590421 0.000000 1.790292 0.720453 11 0.000000 0.000000 0.111639 0.012463 0.005828 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 0.006486 0.004802 0.000000 0.000065 0.000038 14 -0.004802 0.006486 0.000000 0.000065 0.000038 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 0.225367 0.050790 0.031688 19 -0.000000 0.000000 0.000504 0.000000 0.000000 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.901452 eV f = 0.0000 = 0.2430 ------------------------------------------------------------- 1A -> 2A = -0.691634 1A -> 3A = -0.110516 1B -> 2B = 0.691634 1B -> 3B = -0.110516 ------------------------------------------------------------- Excitation n. 2: 9.942917 eV f = 0.0972 = 0.2647 ------------------------------------------------------------- 1A -> 2A = -0.693206 1A -> 5A = 0.117384 1B -> 2B = -0.693206 1B -> 5B = 0.117384 ------------------------------------------------------------- Excitation n. 3: 12.939484 eV f = 0.0587 = 0.9798 ------------------------------------------------------------- 1A -> 3A = -0.693904 1A -> 5A = -0.106006 1B -> 3B = 0.693904 1B -> 5B = -0.106006 ------------------------------------------------------------- Excitation n. 4: 13.056884 eV f = 0.0000 = 0.9809 ------------------------------------------------------------- 1A -> 2A = -0.101677 1A -> 3A = 0.692741 1B -> 2B = 0.101677 1B -> 3B = 0.692741 ------------------------------------------------------------- Excitation n. 5: 15.947855 eV f = 0.4819 = 0.9445 ------------------------------------------------------------- 1A -> 2A = -0.115615 1A -> 4A = -0.255286 1A -> 5A = -0.611830 1A -> 10A = 0.193885 1B -> 2B = -0.115615 1B -> 4B = 0.255286 1B -> 5B = -0.611830 1B -> 10B = -0.193885 ------------------------------------------------------------- Excitation n. 6: 16.126464 eV f = 0.0000 = 1.0125 ------------------------------------------------------------- 1A -> 6A = 0.675548 1A -> 7A = 0.149134 1A -> 9A = -0.114889 1B -> 6B = -0.691795 1B -> 8B = 0.141067 ------------------------------------------------------------- Excitation n. 7: 16.126464 eV f = 0.0000 = 1.0125 ------------------------------------------------------------- 1A -> 6A = 0.149134 1A -> 7A = -0.675548 1A -> 8A = -0.114889 1B -> 7B = -0.691795 1B -> 9B = -0.141067 ------------------------------------------------------------- Excitation n. 8: 16.418797 eV f = 0.0000 = 0.8700 ------------------------------------------------------------- 1A -> 4A = -0.277877 1A -> 5A = -0.609405 1A -> 10A = 0.196635 1B -> 4B = -0.277877 1B -> 5B = 0.609405 1B -> 10B = 0.196635 ------------------------------------------------------------- Excitation n. 9: 16.425681 eV f = 0.7205 = 0.9903 ------------------------------------------------------------- 1A -> 6A = -0.653896 1A -> 7A = 0.217448 1A -> 9A = 0.153836 1B -> 6B = -0.589046 1B -> 7B = -0.357615 1B -> 8B = 0.124305 ------------------------------------------------------------- Excitation n. 10: 16.425681 eV f = 0.7205 = 0.9903 ------------------------------------------------------------- 1A -> 6A = 0.217448 1A -> 7A = 0.653896 1A -> 8A = 0.153836 1B -> 6B = 0.357615 1B -> 7B = -0.589046 1B -> 9B = -0.124305 ------------------------------------------------------------- Excitation n. 11: 19.085231 eV f = 0.0058 = 0.8844 ------------------------------------------------------------- 1A -> 4A = 0.656771 1A -> 5A = -0.254960 1B -> 4B = -0.656771 1B -> 5B = -0.254960 ------------------------------------------------------------- Excitation n. 12: 19.104827 eV f = 0.0000 = 0.8854 ------------------------------------------------------------- 1A -> 4A = 0.647127 1A -> 5A = -0.278644 1B -> 4B = 0.647127 1B -> 5B = 0.278644 ------------------------------------------------------------- Excitation n. 13: 23.746102 eV f = 0.0000 = 1.0095 ------------------------------------------------------------- 1A -> 7A = 0.135948 1A -> 8A = -0.686809 1B -> 6B = 0.102911 1B -> 7B = -0.115941 1B -> 8B = 0.502212 1B -> 9B = 0.472857 ------------------------------------------------------------- Excitation n. 14: 23.746102 eV f = 0.0000 = 1.0095 ------------------------------------------------------------- 1A -> 6A = 0.135948 1A -> 9A = 0.686809 1B -> 6B = 0.115941 1B -> 7B = 0.102911 1B -> 8B = 0.472857 1B -> 9B = -0.502212 ------------------------------------------------------------- Excitation n. 15: 23.764185 eV f = 0.0000 = 0.9877 ------------------------------------------------------------- 1A -> 7A = -0.128314 1A -> 8A = 0.692045 1B -> 7B = -0.111415 1B -> 8B = 0.477384 1B -> 9B = 0.501722 ------------------------------------------------------------- Excitation n. 16: 23.764185 eV f = 0.0000 = 0.9877 ------------------------------------------------------------- 1A -> 6A = 0.128314 1A -> 9A = 0.692045 1B -> 6B = -0.111415 1B -> 8B = -0.501722 1B -> 9B = 0.477384 ------------------------------------------------------------- Excitation n. 17: 25.369542 eV f = 0.0000 = 1.0439 ------------------------------------------------------------- 1A -> 5A = -0.188911 1A -> 10A = -0.675959 1B -> 5B = 0.188911 1B -> 10B = -0.675959 ------------------------------------------------------------- Excitation n. 18: 25.465551 eV f = 0.0317 = 0.9408 ------------------------------------------------------------- 1A -> 5A = 0.187307 1A -> 10A = 0.676809 1B -> 5B = 0.187307 1B -> 10B = -0.676809 ------------------------------------------------------------- Excitation n. 19: 33.203135 eV f = 0.0000 = 1.0140 ------------------------------------------------------------- 1A -> 11A = 0.688148 1A -> 12A = -0.145224 1B -> 11B = 0.688148 1B -> 12B = -0.145224 ------------------------------------------------------------- Excitation n. 20: 33.225884 eV f = 0.0000 = 0.9872 ------------------------------------------------------------- 1A -> 11A = 0.686760 1A -> 12A = -0.151719 1B -> 11B = -0.686760 1B -> 12B = 0.151719 Thomas-Reiche-Kuhn sum rule = 2.116264 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 19.912 seconds