210 significant shell pairs computed in 0.000116 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.727258 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 5.6691783764 ------------------ Nuclear repulsion energy = 0.1763924036 ------------------ 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 = 0.978 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8171711720 | -0.4050534612 | 1.000000 | | 2 | -0.8727386772 | -0.4081393419 | 0.073535 | | 3 | -0.9467355973 | -0.4982065917 | 0.075792 | | 4 | -0.9891667387 | -0.5727995979 | 0.037117 | | 5 | -0.9983488911 | -0.6040122184 | 0.013595 | | 6 | -0.9997864187 | -0.6161376055 | 0.004976 | | 7 | -1.0000011411 | -0.6210086319 | 0.002081 | | 8 | -1.0000336618 | -0.6229945156 | 0.000864 | | 9 | -1.0000386891 | -0.6238056117 | 0.000355 | | 10 | -1.0000394788 | -0.6241361818 | 0.000145 | | 11 | -1.0000396042 | -0.6242705381 | 0.000059 | | 12 | -1.0000396242 | -0.6243250121 | 0.000024 | | 13 | -1.0000396275 | -0.6243470546 | 0.000010 | | 14 | -1.0000396280 | -0.6243559601 | 0.000004 | | 15 | -1.0000396281 | -0.6243595539 | 0.000002 | | 16 | -1.0000396281 | -0.6243610028 | 0.000001 | | 17 | -1.0000396281 | -0.6243615865 | 0.000000 | | 18 | -1.0000396281 | -0.6243618215 | 0.000000 | | 19 | -1.0000396281 | -0.6243619162 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3530468743 au One-electron a energy: -0.6765234372 au One-electron b energy: -0.6765234372 au Kinetic energy: 0.9985119821 au Kinetic a energy: 0.4992559911 au Kinetic b energy: 0.4992559911 au Potential energy: -2.3515588564 au Potential a energy: -1.1757794282 au Potential b energy: -1.1757794282 au ------------------------------------------------- Two-electron energy: 0.1766148427 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1766148427 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8009767588 au Hartree aa energy: 0.3121809581 au Hartree ab energy: 0.1766148427 au Hartree bb energy: 0.3121809581 au Exchange energy: -0.6243619162 au Exchange a energy: -0.3121809581 au Exchange b energy: -0.3121809581 au ------------------------------------------------- Electronic energy: -1.1764320316 au Nuclear repulsion: 0.1763924036 au UHF energy: -1.0000396281 au ------------------------------------------------- UHF HOMO a energy: -13.603206 eV UHF LUMO a energy: 1.308208 eV UHF HOMOa-LUMOa gap: 14.911413 eV ------------------------------------------------- UHF HOMO b energy: -13.603206 eV UHF LUMO b energy: 1.308208 eV UHF HOMOb-LUMOb gap : 14.911413 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.231411 (exact) : 0.000000 : 0.994799 ------------------------------------------------- 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 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315 2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572 3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192 4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105 14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016 20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275 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 -0.00262746 -0.00673565 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815 59 -0.00673565 0.00262746 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.03090403 3.28206289 -3.28543825 61 0.42583445 1.09165073 0.00000000 0.00000000 0.00000000 62 0.48820105 -0.19043895 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510 64 0.19043895 0.48820105 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.19115041 0.49002490 0.00000000 0.00000000 0.00000000 67 1.09165073 -0.42583445 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510 69 0.49002490 -0.19115041 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 2.38934140 -0.09600106 -0.01818224 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49990859 2 0.04807575 3 0.25311610 4 0.35842477 5 0.42799335 6 0.47336949 7 0.47336949 8 0.54966432 9 0.54966432 10 0.66818082 11 1.11613319 12 1.22698710 13 1.79938265 14 1.81788539 15 1.81788539 16 1.90147419 17 1.90147419 18 1.94613660 19 2.06806851 20 2.06806851 21 2.06968923 22 2.06968923 23 2.09475626 24 2.11279748 25 2.11279748 26 2.11430455 27 2.11430455 28 2.21980377 29 3.04707131 30 3.15069066 31 4.42383043 32 4.42383043 33 4.45035025 34 4.48854140 35 4.48854140 36 4.59105589 37 6.05486689 38 6.05486689 39 6.05486779 40 6.05486779 41 6.05492270 42 6.05492270 43 6.05679034 44 6.08652993 45 6.08652993 46 6.08653368 47 6.08653368 48 6.08657554 49 6.08657554 50 6.08841369 51 8.12064983 52 8.12064983 53 8.12077796 54 8.12077796 55 8.12617589 56 8.16474152 57 8.16474152 58 8.16504429 59 8.16504429 60 8.18198192 61 9.63349960 62 9.69841839 63 9.69841839 64 9.71101899 65 9.72366713 66 9.74600212 67 9.74600212 68 9.78691239 69 22.23432836 70 22.67973874 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49990859 2 0.04807575 3 0.25311610 4 0.35842477 5 0.42799335 6 0.47336949 7 0.47336949 8 0.54966432 9 0.54966432 10 0.66818082 11 1.11613319 12 1.22698710 13 1.79938265 14 1.81788539 15 1.81788539 16 1.90147419 17 1.90147419 18 1.94613660 19 2.06806851 20 2.06806851 21 2.06968923 22 2.06968923 23 2.09475626 24 2.11279748 25 2.11279748 26 2.11430455 27 2.11430455 28 2.21980377 29 3.04707131 30 3.15069066 31 4.42383043 32 4.42383043 33 4.45035025 34 4.48854140 35 4.48854140 36 4.59105589 37 6.05486689 38 6.05486689 39 6.05486779 40 6.05486779 41 6.05492270 42 6.05492270 43 6.05679034 44 6.08652993 45 6.08652993 46 6.08653368 47 6.08653368 48 6.08657554 49 6.08657554 50 6.08841369 51 8.12064983 52 8.12064983 53 8.12077796 54 8.12077796 55 8.12617589 56 8.16474152 57 8.16474152 58 8.16504429 59 8.16504429 60 8.18198192 61 9.63349960 62 9.69841839 63 9.69841839 64 9.71101899 65 9.72366713 66 9.74600212 67 9.74600212 68 9.78691239 69 22.23432836 70 22.67973874 Total CPU time for UHF = 1.481 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.848 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.366132 | 9.962965 | | 2 | 0.367434 | 9.998391 | | 3 | 0.475966 | 12.951704 | | 4 | 0.479836 | 13.056995 | | 5 | 0.585071 | 15.920588 | | 6 | 0.593165 | 16.140854 | | 7 | 0.593165 | 16.140854 | | 8 | 0.601658 | 16.371945 | | 9 | 0.603539 | 16.423135 | | 10 | 0.603539 | 16.423135 | | 11 | 0.705018 | 19.184514 | | 12 | 0.705845 | 19.207027 | | 13 | 0.875106 | 23.812857 | | 14 | 0.875106 | 23.812857 | | 15 | 0.875656 | 23.827823 | | 16 | 0.875656 | 23.827823 | | 17 | 0.928313 | 25.260693 | | 18 | 0.931564 | 25.349149 | | 19 | 1.220863 | 33.221373 | | 20 | 1.221545 | 33.239924 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.611468 0.373894 0.091588 3 -0.000000 0.000000 0.412962 0.170538 0.054113 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 -1.125580 1.266930 0.494163 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 0.023246 1.337626 -0.000000 1.789783 0.720136 10 -1.337626 0.023246 -0.000000 1.789783 0.720136 11 0.000000 -0.000000 -0.133073 0.017708 0.008323 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 -0.000210 -0.004143 -0.000000 0.000017 0.000010 14 0.004143 -0.000210 0.000000 0.000017 0.000010 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 0.217316 0.047226 0.029330 19 0.000000 -0.000000 0.000470 0.000000 0.000000 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.962965 eV f = 0.0000 = 0.2477 ------------------------------------------------------------- 1A -> 2A = -0.691329 1A -> 3A = 0.114850 1B -> 2B = 0.691329 1B -> 3B = 0.114850 ------------------------------------------------------------- Excitation n. 2: 9.998391 eV f = 0.0916 = 0.2694 ------------------------------------------------------------- 1A -> 2A = 0.692979 1A -> 5A = 0.113999 1B -> 2B = 0.692979 1B -> 5B = 0.113999 ------------------------------------------------------------- Excitation n. 3: 12.951704 eV f = 0.0541 = 0.9759 ------------------------------------------------------------- 1A -> 3A = -0.693470 1A -> 5A = -0.104176 1B -> 3B = 0.693470 1B -> 5B = -0.104176 ------------------------------------------------------------- Excitation n. 4: 13.056995 eV f = 0.0000 = 0.9771 ------------------------------------------------------------- 1A -> 2A = 0.106091 1A -> 3A = 0.692003 1B -> 2B = -0.106091 1B -> 3B = 0.692003 ------------------------------------------------------------- Excitation n. 5: 15.920588 eV f = 0.4942 = 0.9378 ------------------------------------------------------------- 1A -> 2A = -0.113292 1A -> 4A = -0.287266 1A -> 5A = 0.596813 1A -> 10A = -0.198682 1B -> 2B = -0.113292 1B -> 4B = -0.287266 1B -> 5B = 0.596813 1B -> 10B = 0.198682 ------------------------------------------------------------- Excitation n. 6: 16.140854 eV f = 0.0000 = 1.0104 ------------------------------------------------------------- 1A -> 6A = -0.298816 1A -> 7A = -0.626012 1A -> 8A = 0.131682 1B -> 6B = 0.627120 1B -> 7B = 0.296483 1B -> 9B = -0.132104 ------------------------------------------------------------- Excitation n. 7: 16.140854 eV f = 0.0000 = 1.0104 ------------------------------------------------------------- 1A -> 6A = -0.626012 1A -> 7A = 0.298816 1A -> 9A = -0.131682 1B -> 6B = -0.296483 1B -> 7B = 0.627120 1B -> 8B = -0.132104 ------------------------------------------------------------- Excitation n. 8: 16.371945 eV f = 0.0000 = 0.8733 ------------------------------------------------------------- 1A -> 4A = 0.308908 1A -> 5A = -0.593074 1A -> 10A = 0.201093 1B -> 4B = -0.308908 1B -> 5B = 0.593074 1B -> 10B = 0.201093 ------------------------------------------------------------- Excitation n. 9: 16.423135 eV f = 0.7201 = 0.9920 ------------------------------------------------------------- 1A -> 6A = 0.628410 1A -> 7A = -0.288200 1A -> 9A = 0.143547 1B -> 6B = -0.285859 1B -> 7B = 0.629478 1B -> 8B = -0.143664 ------------------------------------------------------------- Excitation n. 10: 16.423135 eV f = 0.7201 = 0.9920 ------------------------------------------------------------- 1A -> 6A = -0.288200 1A -> 7A = -0.628410 1A -> 8A = 0.143547 1B -> 6B = -0.629478 1B -> 7B = -0.285859 1B -> 9B = 0.143664 ------------------------------------------------------------- Excitation n. 11: 19.184514 eV f = 0.0083 = 0.8851 ------------------------------------------------------------- 1A -> 4A = 0.643033 1A -> 5A = 0.287466 1B -> 4B = 0.643033 1B -> 5B = 0.287466 ------------------------------------------------------------- Excitation n. 12: 19.207027 eV f = 0.0000 = 0.8849 ------------------------------------------------------------- 1A -> 4A = -0.632634 1A -> 5A = -0.309609 1B -> 4B = 0.632634 1B -> 5B = 0.309609 ------------------------------------------------------------- Excitation n. 13: 23.812857 eV f = 0.0000 = 1.0079 ------------------------------------------------------------- 1A -> 6A = 0.133368 1A -> 9A = -0.691224 1B -> 7B = 0.133575 1B -> 8B = 0.688220 ------------------------------------------------------------- Excitation n. 14: 23.812857 eV f = 0.0000 = 1.0079 ------------------------------------------------------------- 1A -> 7A = -0.133368 1A -> 8A = -0.691224 1B -> 6B = -0.133575 1B -> 9B = -0.688220 ------------------------------------------------------------- Excitation n. 15: 23.827823 eV f = 0.0000 = 0.9897 ------------------------------------------------------------- 1A -> 6A = -0.132004 1A -> 8A = -0.163589 1A -> 9A = 0.674890 1B -> 7B = 0.132057 1B -> 8B = 0.641604 1B -> 9B = 0.265672 ------------------------------------------------------------- Excitation n. 16: 23.827823 eV f = 0.0000 = 0.9897 ------------------------------------------------------------- 1A -> 7A = 0.132004 1A -> 8A = 0.674890 1A -> 9A = 0.163589 1B -> 6B = -0.132057 1B -> 8B = 0.265672 1B -> 9B = -0.641604 ------------------------------------------------------------- Excitation n. 17: 25.260693 eV f = 0.0000 = 1.0386 ------------------------------------------------------------- 1A -> 5A = -0.193694 1A -> 10A = -0.674537 1B -> 5B = 0.193694 1B -> 10B = -0.674537 ------------------------------------------------------------- Excitation n. 18: 25.349149 eV f = 0.0293 = 0.9458 ------------------------------------------------------------- 1A -> 5A = 0.191872 1A -> 10A = 0.675414 1B -> 5B = 0.191872 1B -> 10B = -0.675414 ------------------------------------------------------------- Excitation n. 19: 33.221373 eV f = 0.0000 = 1.0116 ------------------------------------------------------------- 1A -> 11A = -0.690398 1A -> 12A = 0.134668 1B -> 11B = -0.690398 1B -> 12B = 0.134668 ------------------------------------------------------------- Excitation n. 20: 33.239924 eV f = 0.0000 = 0.9894 ------------------------------------------------------------- 1A -> 11A = 0.689228 1A -> 12A = -0.140561 1B -> 11B = -0.689228 1B -> 12B = 0.140561 Thomas-Reiche-Kuhn sum rule = 2.117809 Total CPU time for CIS = 0.010 seconds Total CPU time for QuAcK = 18.320 seconds