210 significant shell pairs computed in 0.000108 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.677245 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 3.5904796384 ------------------ Nuclear repulsion energy = 0.2785143214 ------------------ 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 = 1.201 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9152238045 | -0.4905452146 | 1.000000 | | 2 | -0.9471101615 | -0.4539263997 | 0.030874 | | 3 | -0.9573393183 | -0.4596616761 | 0.035694 | | 4 | -0.9705417608 | -0.4834476540 | 0.040194 | | 5 | -0.9849823968 | -0.5160896941 | 0.037784 | | 6 | -0.9960007275 | -0.5478706826 | 0.029333 | | 7 | -1.0019983173 | -0.5721222046 | 0.019584 | | 8 | -1.0045399657 | -0.5879567896 | 0.011880 | | 9 | -1.0054592972 | -0.5974396598 | 0.006830 | | 10 | -1.0057627200 | -0.6028686729 | 0.003817 | | 11 | -1.0058578984 | -0.6059044777 | 0.002103 | | 12 | -1.0058869353 | -0.6075806359 | 0.001151 | | 13 | -1.0058956608 | -0.6084996087 | 0.000627 | | 14 | -1.0058982612 | -0.6090014530 | 0.000341 | | 15 | -1.0058990327 | -0.6092748895 | 0.000185 | | 16 | -1.0058992611 | -0.6094236837 | 0.000101 | | 17 | -1.0058993286 | -0.6095045927 | 0.000055 | | 18 | -1.0058993485 | -0.6095485698 | 0.000030 | | 19 | -1.0058993544 | -0.6095724674 | 0.000016 | | 20 | -1.0058993562 | -0.6095854519 | 0.000009 | | 21 | -1.0058993567 | -0.6095925062 | 0.000005 | | 22 | -1.0058993568 | -0.6095963387 | 0.000003 | | 23 | -1.0058993569 | -0.6095984207 | 0.000001 | | 24 | -1.0058993569 | -0.6095995518 | 0.000001 | | 25 | -1.0058993569 | -0.6096001662 | 0.000000 | | 26 | -1.0058993569 | -0.6096005000 | 0.000000 | | 27 | -1.0058993569 | -0.6096006813 | 0.000000 | | 28 | -1.0058993569 | -0.6096007799 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5724397577 au One-electron a energy: -0.7862198789 au One-electron b energy: -0.7862198789 au Kinetic energy: 0.9674558711 au Kinetic a energy: 0.4837279355 au Kinetic b energy: 0.4837279355 au Potential energy: -2.5398956288 au Potential a energy: -1.2699478144 au Potential b energy: -1.2699478144 au ------------------------------------------------- Two-electron energy: 0.2880260794 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2880260794 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8976268593 au Hartree aa energy: 0.3048003899 au Hartree ab energy: 0.2880260794 au Hartree bb energy: 0.3048003899 au Exchange energy: -0.6096007799 au Exchange a energy: -0.3048003899 au Exchange b energy: -0.3048003899 au ------------------------------------------------- Electronic energy: -1.2844136783 au Nuclear repulsion: 0.2785143214 au UHF energy: -1.0058993569 au ------------------------------------------------- UHF HOMO a energy: -13.556543 eV UHF LUMO a energy: 1.628178 eV UHF HOMOa-LUMOa gap: 15.184721 eV ------------------------------------------------- UHF HOMO b energy: -13.556543 eV UHF LUMO b energy: 1.628178 eV UHF HOMOb-LUMOb gap : 15.184721 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.116589 (exact) : 0.000000 : 0.869987 ------------------------------------------------- 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 -0.99250758 0.22294135 0.10280984 -0.11664729 0.00000000 2 0.00704520 0.00995828 0.25098801 0.06424165 0.00000000 3 0.00655859 -0.02238458 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0.00000000 0.00000000 0.00000000 0.00000000 51 0.00008059 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004 53 -0.00076063 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.09007160 -0.50530163 3.56769541 -3.48926939 55 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00074346 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004 59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384 61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000 62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330 64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000 67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330 69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49819377 2 0.05983443 3 0.24804963 4 0.34767873 5 0.43874723 6 0.43874723 7 0.52474463 8 0.61121294 9 0.61121294 10 0.86438854 11 1.14983555 12 1.24434402 13 1.62512306 14 1.82926697 15 1.82926697 16 1.90165463 17 1.90165463 18 1.91319813 19 1.91319813 20 2.04243692 21 2.04243692 22 2.07011727 23 2.13722464 24 2.13722464 25 2.23416505 26 2.41015577 27 2.41015577 28 3.02794958 29 3.05482890 30 3.17255477 31 4.40105096 32 4.40105096 33 4.43330526 34 4.52953603 35 4.52953603 36 4.75001875 37 5.96786379 38 5.96786379 39 6.02382388 40 6.04140609 41 6.04140609 42 6.05378181 43 6.05378181 44 6.08405026 45 6.08405026 46 6.09643109 47 6.09643109 48 6.21142903 49 6.21142903 50 6.56884943 51 8.04383338 52 8.04383338 53 8.10575273 54 8.10575273 55 8.17611844 56 8.17611844 57 8.23284687 58 8.37781599 59 8.37781599 60 8.99513737 61 9.62886576 62 9.69310573 63 9.69310573 64 9.70124070 65 9.76082712 66 9.76082712 67 9.88783874 68 9.97212193 69 22.49289512 70 23.10715467 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49819377 2 0.05983443 3 0.24804963 4 0.34767873 5 0.43874723 6 0.43874723 7 0.52474463 8 0.61121294 9 0.61121294 10 0.86438854 11 1.14983555 12 1.24434402 13 1.62512306 14 1.82926697 15 1.82926697 16 1.90165463 17 1.90165463 18 1.91319813 19 1.91319813 20 2.04243692 21 2.04243692 22 2.07011727 23 2.13722464 24 2.13722464 25 2.23416505 26 2.41015577 27 2.41015577 28 3.02794958 29 3.05482890 30 3.17255477 31 4.40105096 32 4.40105096 33 4.43330526 34 4.52953603 35 4.52953603 36 4.75001875 37 5.96786379 38 5.96786379 39 6.02382388 40 6.04140609 41 6.04140609 42 6.05378181 43 6.05378181 44 6.08405026 45 6.08405026 46 6.09643109 47 6.09643109 48 6.21142903 49 6.21142903 50 6.56884943 51 8.04383338 52 8.04383338 53 8.10575273 54 8.10575273 55 8.17611844 56 8.17611844 57 8.23284687 58 8.37781599 59 8.37781599 60 8.99513737 61 9.62886576 62 9.69310573 63 9.69310573 64 9.70124070 65 9.76082712 66 9.76082712 67 9.88783874 68 9.97212193 69 22.49289512 70 23.10715467 Total CPU time for UHF = 2.275 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.489 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.295537 | 8.041978 | | 2 | 0.328199 | 8.930745 | | 3 | 0.456225 | 12.414511 | | 4 | 0.479236 | 13.040682 | | 5 | 0.560210 | 15.244098 | | 6 | 0.560210 | 15.244098 | | 7 | 0.607151 | 16.521414 | | 8 | 0.607151 | 16.521414 | | 9 | 0.620339 | 16.880275 | | 10 | 0.624200 | 16.985343 | | 11 | 0.680135 | 18.507424 | | 12 | 0.712609 | 19.391081 | | 13 | 0.829185 | 22.563274 | | 14 | 0.829185 | 22.563274 | | 15 | 0.842468 | 22.924723 | | 16 | 0.842468 | 22.924723 | | 17 | 1.059885 | 28.840929 | | 18 | 1.073708 | 29.217075 | | 19 | 1.253426 | 34.107462 | | 20 | 1.261305 | 34.321845 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.218187 1.483978 0.324693 3 0.000000 0.000000 0.404192 0.163371 0.049689 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 -0.138179 1.334734 0.000000 1.800607 0.728827 8 -1.334734 -0.138179 0.000000 1.800607 0.728827 9 0.000000 0.000000 0.000000 0.000000 0.000000 10 -0.000000 -0.000000 -0.338792 0.114780 0.047764 11 -0.000000 0.000000 -0.666457 0.444165 0.201395 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 0.110943 -0.062236 0.000000 0.016182 0.008945 14 -0.062236 -0.110943 -0.000000 0.016182 0.008945 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 -0.177968 0.031673 0.022671 19 0.000000 -0.000000 -0.057081 0.003258 0.002723 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.041978 eV f = 0.0000 = 0.3240 ------------------------------------------------------------- 1A -> 2A = -0.688017 1A -> 4A = 0.138592 1B -> 2B = -0.688017 1B -> 4B = 0.138592 ------------------------------------------------------------- Excitation n. 2: 8.930745 eV f = 0.3247 = 0.1455 ------------------------------------------------------------- 1A -> 2A = 0.688066 1A -> 4A = -0.101531 1B -> 2B = -0.688066 1B -> 4B = 0.101531 ------------------------------------------------------------- Excitation n. 3: 12.414511 eV f = 0.0497 = 1.1669 ------------------------------------------------------------- 1A -> 2A = -0.103464 1A -> 3A = 0.692668 1B -> 2B = 0.103464 1B -> 3B = -0.692668 ------------------------------------------------------------- Excitation n. 4: 13.040682 eV f = 0.0000 = 0.9745 ------------------------------------------------------------- 1A -> 3A = -0.697533 1B -> 3B = -0.697533 ------------------------------------------------------------- Excitation n. 5: 15.244098 eV f = 0.0000 = 1.2516 ------------------------------------------------------------- 1A -> 5A = 0.139201 1A -> 6A = 0.675539 1A -> 8A = -0.137086 1B -> 5B = 0.541297 1B -> 6B = 0.427466 1B -> 9B = -0.144472 ------------------------------------------------------------- Excitation n. 6: 15.244098 eV f = 0.0000 = 1.2516 ------------------------------------------------------------- 1A -> 5A = -0.675539 1A -> 6A = 0.139201 1A -> 9A = -0.137086 1B -> 5B = 0.427466 1B -> 6B = -0.541297 1B -> 8B = 0.144472 ------------------------------------------------------------- Excitation n. 7: 16.521414 eV f = 0.7288 = 0.7837 ------------------------------------------------------------- 1A -> 5A = 0.272718 1A -> 6A = -0.621655 1A -> 8A = 0.192738 1B -> 5B = 0.677934 1B -> 8B = 0.156099 1B -> 9B = -0.118171 ------------------------------------------------------------- Excitation n. 8: 16.521414 eV f = 0.7288 = 0.7837 ------------------------------------------------------------- 1A -> 5A = 0.621655 1A -> 6A = 0.272718 1A -> 9A = 0.192738 1B -> 6B = -0.677934 1B -> 8B = 0.118171 1B -> 9B = 0.156099 ------------------------------------------------------------- Excitation n. 9: 16.880275 eV f = 0.0000 = 0.9826 ------------------------------------------------------------- 1A -> 2A = 0.139887 1A -> 4A = 0.683463 1B -> 2B = 0.139887 1B -> 4B = 0.683463 ------------------------------------------------------------- Excitation n. 10: 16.985343 eV f = 0.0478 = 0.8554 ------------------------------------------------------------- 1A -> 2A = 0.117669 1A -> 4A = 0.657777 1A -> 7A = 0.217277 1B -> 2B = -0.117669 1B -> 4B = -0.657777 1B -> 7B = -0.217277 ------------------------------------------------------------- Excitation n. 11: 18.507424 eV f = 0.2014 = 1.1649 ------------------------------------------------------------- 1A -> 4A = -0.233151 1A -> 7A = 0.650063 1A -> 10A = 0.120159 1B -> 4B = 0.233151 1B -> 7B = -0.650063 1B -> 10B = 0.120159 ------------------------------------------------------------- Excitation n. 12: 19.391081 eV f = 0.0000 = 0.6656 ------------------------------------------------------------- 1A -> 7A = 0.687146 1A -> 10A = 0.131109 1B -> 7B = 0.687146 1B -> 10B = -0.131109 ------------------------------------------------------------- Excitation n. 13: 22.563274 eV f = 0.0089 = 1.2144 ------------------------------------------------------------- 1A -> 5A = 0.192736 1A -> 8A = -0.287513 1A -> 9A = -0.614273 1B -> 5B = 0.121556 1B -> 6B = -0.154638 1B -> 8B = -0.646225 1B -> 9B = -0.205884 ------------------------------------------------------------- Excitation n. 14: 22.563274 eV f = 0.0089 = 1.2144 ------------------------------------------------------------- 1A -> 6A = -0.192736 1A -> 8A = -0.614273 1A -> 9A = 0.287513 1B -> 5B = 0.154638 1B -> 6B = 0.121556 1B -> 8B = -0.205884 1B -> 9B = 0.646225 ------------------------------------------------------------- Excitation n. 15: 22.924723 eV f = 0.0000 = 0.7498 ------------------------------------------------------------- 1A -> 5A = 0.134789 1A -> 8A = -0.453182 1A -> 9A = -0.520112 1B -> 5B = -0.123175 1B -> 8B = 0.689549 ------------------------------------------------------------- Excitation n. 16: 22.924723 eV f = 0.0000 = 0.7498 ------------------------------------------------------------- 1A -> 6A = -0.134789 1A -> 8A = -0.520112 1A -> 9A = 0.453182 1B -> 6B = -0.123175 1B -> 9B = -0.689549 ------------------------------------------------------------- Excitation n. 17: 28.840929 eV f = 0.0000 = 1.3002 ------------------------------------------------------------- 1A -> 7A = -0.123831 1A -> 10A = 0.686308 1B -> 7B = -0.123831 1B -> 10B = -0.686308 ------------------------------------------------------------- Excitation n. 18: 29.217075 eV f = 0.0227 = 0.6999 ------------------------------------------------------------- 1A -> 7A = -0.113419 1A -> 10A = 0.688403 1B -> 7B = 0.113419 1B -> 10B = 0.688403 ------------------------------------------------------------- Excitation n. 19: 34.107462 eV f = 0.0027 = 1.0798 ------------------------------------------------------------- 1A -> 11A = -0.692559 1B -> 11B = -0.692559 ------------------------------------------------------------- Excitation n. 20: 34.321845 eV f = 0.0000 = 0.9858 ------------------------------------------------------------- 1A -> 11A = -0.683580 1A -> 12A = -0.147968 1B -> 11B = 0.683580 1B -> 12B = -0.147968 Thomas-Reiche-Kuhn sum rule = 2.124479 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.973 seconds