210 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.584044 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 3.7794522509 ------------------ Nuclear repulsion energy = 0.2645886053 ------------------ 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 = 1.173 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9032062011 | -0.4777538339 | 1.000000 | | 2 | -0.9353804096 | -0.4450966869 | 0.034323 | | 3 | -0.9490876641 | -0.4563026301 | 0.041959 | | 4 | -0.9674323926 | -0.4885023928 | 0.045783 | | 5 | -0.9854411130 | -0.5284638077 | 0.039382 | | 6 | -0.9967745983 | -0.5624169250 | 0.027193 | | 7 | -1.0017328602 | -0.5849843503 | 0.016229 | | 8 | -1.0034518958 | -0.5981388579 | 0.008954 | | 9 | -1.0039758967 | -0.6053476717 | 0.004756 | | 10 | -1.0041252870 | -0.6091857626 | 0.002482 | | 11 | -1.0041664474 | -0.6112000373 | 0.001286 | | 12 | -1.0041775920 | -0.6122490763 | 0.000664 | | 13 | -1.0041805827 | -0.6127930875 | 0.000342 | | 14 | -1.0041813816 | -0.6130745131 | 0.000176 | | 15 | -1.0041815945 | -0.6132198937 | 0.000091 | | 16 | -1.0041816512 | -0.6132949339 | 0.000047 | | 17 | -1.0041816663 | -0.6133336484 | 0.000024 | | 18 | -1.0041816703 | -0.6133536163 | 0.000012 | | 19 | -1.0041816713 | -0.6133639135 | 0.000006 | | 20 | -1.0041816716 | -0.6133692232 | 0.000003 | | 21 | -1.0041816717 | -0.6133719609 | 0.000002 | | 22 | -1.0041816717 | -0.6133733724 | 0.000001 | | 23 | -1.0041816717 | -0.6133741002 | 0.000000 | | 24 | -1.0041816717 | -0.6133744755 | 0.000000 | | 25 | -1.0041816717 | -0.6133746689 | 0.000000 | | 26 | -1.0041816717 | -0.6133747687 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5401597592 au One-electron a energy: -0.7700798796 au One-electron b energy: -0.7700798796 au Kinetic energy: 0.9752856947 au Kinetic a energy: 0.4876428474 au Kinetic b energy: 0.4876428474 au Potential energy: -2.5154454539 au Potential a energy: -1.2577227269 au Potential b energy: -1.2577227269 au ------------------------------------------------- Two-electron energy: 0.2713894821 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.2713894821 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8847642508 au Hartree aa energy: 0.3066873843 au Hartree ab energy: 0.2713894821 au Hartree bb energy: 0.3066873843 au Exchange energy: -0.6133747687 au Exchange a energy: -0.3066873843 au Exchange b energy: -0.3066873843 au ------------------------------------------------- Electronic energy: -1.2687702771 au Nuclear repulsion: 0.2645886053 au UHF energy: -1.0041816717 au ------------------------------------------------- UHF HOMO a energy: -13.570056 eV UHF LUMO a energy: 1.581073 eV UHF HOMOa-LUMOa gap: 15.151129 eV ------------------------------------------------- UHF HOMO b energy: -13.570056 eV UHF LUMO b energy: 1.581073 eV UHF HOMOb-LUMOb gap : 15.151129 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.147507 (exact) : 0.000000 : 0.902946 ------------------------------------------------- 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 -0.99750095 0.20240780 -0.10946325 0.11526544 0.00000000 2 0.00669421 0.00877941 -0.24817235 -0.05709062 0.00000000 3 0.00606334 -0.00313344 2.63450601 0.41550936 0.00000000 4 0.00130328 0.27112838 -2.18454319 -0.82508364 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.58395516 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01189762 7 -0.00055089 0.00644652 0.04816621 -0.14597037 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -2.10545699 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.04289702 10 0.00175935 -0.03309600 -0.16435808 0.52294641 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 1.18465900 12 0.00000000 0.00000000 0.00000000 0.00000000 0.02413649 13 -0.00391511 -0.01432332 0.09148448 -0.29077059 0.00000000 14 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005665 17 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000115 19 -0.00064525 0.00044106 -0.02080672 -0.00511605 0.00000000 20 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.02400869 -0.11932217 3.51354959 -3.54320177 53 0.00626778 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.06846899 -0.36694876 3.55045423 -3.51175130 55 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00152855 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182 59 -0.01465552 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.16979898 0.37312844 3.23459253 -3.39713817 61 -0.25190604 0.00000000 0.00000000 0.00000000 0.00000000 62 1.08012856 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374 64 -0.11265581 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.11188164 0.00000000 0.00000000 0.00000000 0.00000000 67 2.41524089 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374 69 1.07270593 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -3.43059830 3.52348807 -0.07039255 -0.32665069 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49869037 2 0.05810336 3 0.24943892 4 0.34837443 5 0.44154220 6 0.44154220 7 0.50842993 8 0.60208958 9 0.60208958 10 0.84629270 11 1.14483464 12 1.24375713 13 1.65567253 14 1.82616799 15 1.82616799 16 1.90087854 17 1.90087854 18 1.93977106 19 1.93977106 20 2.03109610 21 2.05283703 22 2.05283703 23 2.12662364 24 2.12662364 25 2.17322779 26 2.34871841 27 2.34871841 28 2.92995049 29 3.05902145 30 3.15413640 31 4.35409686 32 4.41113127 33 4.41113127 34 4.52174332 35 4.52174332 36 4.78382124 37 6.01092070 38 6.01092070 39 6.03836085 40 6.05033957 41 6.05033957 42 6.05388288 43 6.05388288 44 6.08448467 45 6.08448467 46 6.08781343 47 6.08781343 48 6.14816049 49 6.14816049 50 6.36047229 51 8.04494429 52 8.04494429 53 8.11133610 54 8.11133610 55 8.14761211 56 8.17012268 57 8.17012268 58 8.32556302 59 8.32556302 60 8.85830315 61 9.62236572 62 9.69063079 63 9.69063079 64 9.70092516 65 9.76069294 66 9.76069294 67 9.80114100 68 9.96781824 69 22.30823842 70 23.08621246 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49869037 2 0.05810336 3 0.24943892 4 0.34837443 5 0.44154220 6 0.44154220 7 0.50842993 8 0.60208958 9 0.60208958 10 0.84629270 11 1.14483464 12 1.24375713 13 1.65567253 14 1.82616799 15 1.82616799 16 1.90087854 17 1.90087854 18 1.93977106 19 1.93977106 20 2.03109610 21 2.05283703 22 2.05283703 23 2.12662364 24 2.12662364 25 2.17322779 26 2.34871841 27 2.34871841 28 2.92995049 29 3.05902145 30 3.15413640 31 4.35409686 32 4.41113127 33 4.41113127 34 4.52174332 35 4.52174332 36 4.78382124 37 6.01092070 38 6.01092070 39 6.03836085 40 6.05033957 41 6.05033957 42 6.05388288 43 6.05388288 44 6.08448467 45 6.08448467 46 6.08781343 47 6.08781343 48 6.14816049 49 6.14816049 50 6.36047229 51 8.04494429 52 8.04494429 53 8.11133610 54 8.11133610 55 8.14761211 56 8.17012268 57 8.17012268 58 8.32556302 59 8.32556302 60 8.85830315 61 9.62236572 62 9.69063079 63 9.69063079 64 9.70092516 65 9.76069294 66 9.76069294 67 9.80114100 68 9.96781824 69 22.30823842 70 23.08621246 Total CPU time for UHF = 2.117 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.462 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.305481 | 8.312548 | | 2 | 0.330333 | 8.988813 | | 3 | 0.458731 | 12.482700 | | 4 | 0.478942 | 13.032688 | | 5 | 0.565341 | 15.383726 | | 6 | 0.565341 | 15.383726 | | 7 | 0.606069 | 16.491966 | | 8 | 0.606069 | 16.491966 | | 9 | 0.627172 | 17.066219 | | 10 | 0.628235 | 17.095136 | | 11 | 0.669965 | 18.230682 | | 12 | 0.697530 | 18.980746 | | 13 | 0.831430 | 22.624359 | | 14 | 0.831430 | 22.624359 | | 15 | 0.842112 | 22.915026 | | 16 | 0.842112 | 22.915026 | | 17 | 1.046754 | 28.483625 | | 18 | 1.058882 | 28.813659 | | 19 | 1.250406 | 34.025268 | | 20 | 1.256608 | 34.194057 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.142001 1.304167 0.287206 3 -0.000000 0.000000 0.442928 0.196185 0.059997 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 1.336097 0.110066 -0.000000 1.797271 0.726180 8 -0.110066 1.336097 0.000000 1.797271 0.726180 9 -0.000000 -0.000000 0.433014 0.187501 0.078397 10 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 0.000000 0.000000 0.659987 0.435582 0.194550 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.113653 0.041124 -0.000000 0.014608 0.008097 14 -0.041124 0.113653 -0.000000 0.014608 0.008097 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 -0.191963 0.036850 0.026013 19 0.000000 -0.000000 0.052013 0.002705 0.002255 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.312548 eV f = 0.0000 = 0.2761 ------------------------------------------------------------- 1A -> 2A = -0.689767 1A -> 4A = -0.125572 1B -> 2B = -0.689767 1B -> 4B = 0.125572 ------------------------------------------------------------- Excitation n. 2: 8.988813 eV f = 0.2872 = 0.1579 ------------------------------------------------------------- 1A -> 2A = 0.689655 1B -> 2B = -0.689655 ------------------------------------------------------------- Excitation n. 3: 12.482700 eV f = 0.0600 = 1.1222 ------------------------------------------------------------- 1A -> 3A = -0.694208 1B -> 3B = 0.694208 ------------------------------------------------------------- Excitation n. 4: 13.032688 eV f = 0.0000 = 0.9859 ------------------------------------------------------------- 1A -> 3A = 0.698911 1B -> 3B = 0.698911 ------------------------------------------------------------- Excitation n. 5: 15.383726 eV f = 0.0000 = 1.2006 ------------------------------------------------------------- 1A -> 5A = 0.686177 1A -> 8A = 0.160001 1B -> 5B = -0.686890 1B -> 9B = -0.141585 ------------------------------------------------------------- Excitation n. 6: 15.383726 eV f = 0.0000 = 1.2006 ------------------------------------------------------------- 1A -> 6A = 0.686177 1A -> 9A = 0.160001 1B -> 6B = 0.686890 1B -> 8B = 0.141585 ------------------------------------------------------------- Excitation n. 7: 16.491966 eV f = 0.7262 = 0.8297 ------------------------------------------------------------- 1A -> 5A = -0.674650 1A -> 8A = -0.200972 1B -> 5B = -0.675833 1B -> 8B = -0.106735 1B -> 9B = -0.175495 ------------------------------------------------------------- Excitation n. 8: 16.491966 eV f = 0.7262 = 0.8297 ------------------------------------------------------------- 1A -> 6A = 0.674650 1A -> 9A = 0.200972 1B -> 6B = -0.675833 1B -> 8B = -0.175495 1B -> 9B = 0.106735 ------------------------------------------------------------- Excitation n. 9: 17.066219 eV f = 0.0784 = 0.9391 ------------------------------------------------------------- 1A -> 2A = -0.124568 1A -> 4A = 0.620098 1A -> 7A = 0.301956 1B -> 2B = 0.124568 1B -> 4B = 0.620098 1B -> 7B = -0.301956 ------------------------------------------------------------- Excitation n. 10: 17.095136 eV f = 0.0000 = 0.9644 ------------------------------------------------------------- 1A -> 2A = 0.131290 1A -> 4A = -0.683704 1A -> 7A = -0.101849 1B -> 2B = 0.131290 1B -> 4B = 0.683704 1B -> 7B = -0.101849 ------------------------------------------------------------- Excitation n. 11: 18.230682 eV f = 0.1945 = 1.0673 ------------------------------------------------------------- 1A -> 4A = -0.320664 1A -> 7A = 0.612836 1A -> 10A = -0.122907 1B -> 4B = -0.320664 1B -> 7B = -0.612836 1B -> 10B = 0.122907 ------------------------------------------------------------- Excitation n. 12: 18.980746 eV f = 0.0000 = 0.7029 ------------------------------------------------------------- 1A -> 4A = -0.104804 1A -> 7A = 0.681687 1A -> 10A = -0.136335 1B -> 4B = 0.104804 1B -> 7B = 0.681687 1B -> 10B = -0.136335 ------------------------------------------------------------- Excitation n. 13: 22.624359 eV f = 0.0081 = 1.1686 ------------------------------------------------------------- 1A -> 5A = 0.195449 1A -> 8A = -0.674369 1B -> 5B = 0.198169 1B -> 8B = -0.489885 1B -> 9B = -0.465039 ------------------------------------------------------------- Excitation n. 14: 22.624359 eV f = 0.0081 = 1.1686 ------------------------------------------------------------- 1A -> 6A = -0.195449 1A -> 9A = 0.674369 1B -> 6B = 0.198169 1B -> 8B = -0.465039 1B -> 9B = 0.489885 ------------------------------------------------------------- Excitation n. 15: 22.915026 eV f = 0.0000 = 0.8007 ------------------------------------------------------------- 1A -> 5A = -0.161981 1A -> 8A = 0.684293 1B -> 5B = 0.163129 1B -> 8B = -0.424445 1B -> 9B = -0.540181 ------------------------------------------------------------- Excitation n. 16: 22.915026 eV f = 0.0000 = 0.8007 ------------------------------------------------------------- 1A -> 6A = -0.161981 1A -> 9A = 0.684293 1B -> 6B = -0.163129 1B -> 8B = 0.540181 1B -> 9B = -0.424445 ------------------------------------------------------------- Excitation n. 17: 28.483625 eV f = 0.0000 = 1.2559 ------------------------------------------------------------- 1A -> 7A = -0.128517 1A -> 10A = -0.685545 1B -> 7B = -0.128517 1B -> 10B = -0.685545 ------------------------------------------------------------- Excitation n. 18: 28.813659 eV f = 0.0260 = 0.7426 ------------------------------------------------------------- 1A -> 7A = 0.119808 1A -> 10A = 0.687474 1B -> 7B = -0.119808 1B -> 10B = -0.687474 ------------------------------------------------------------- Excitation n. 19: 34.025268 eV f = 0.0023 = 1.0672 ------------------------------------------------------------- 1A -> 11A = -0.690881 1B -> 11B = -0.690881 ------------------------------------------------------------- Excitation n. 20: 34.194057 eV f = 0.0000 = 0.9779 ------------------------------------------------------------- 1A -> 11A = 0.683080 1A -> 12A = -0.149972 1B -> 11B = -0.683080 1B -> 12B = -0.149972 Thomas-Reiche-Kuhn sum rule = 2.116972 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.760 seconds