210 significant shell pairs computed in 0.000099 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.572844 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 4.6298290074 ------------------ Nuclear repulsion energy = 0.2159906982 ------------------ 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 = 1.141 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8577771443 | -0.4343113553 | 1.000000 | | 2 | -0.8960616999 | -0.4182154748 | 0.051747 | | 3 | -0.9336638812 | -0.4625119365 | 0.066061 | | 4 | -0.9743431100 | -0.5301980555 | 0.052876 | | 5 | -0.9939496775 | -0.5781216160 | 0.028629 | | 6 | -0.9993691582 | -0.6020827319 | 0.013013 | | 7 | -1.0005446323 | -0.6129953919 | 0.005597 | | 8 | -1.0007785736 | -0.6178822108 | 0.002378 | | 9 | -1.0008238149 | -0.6200600968 | 0.001021 | | 10 | -1.0008324844 | -0.6210269799 | 0.000441 | | 11 | -1.0008341415 | -0.6214547294 | 0.000191 | | 12 | -1.0008344580 | -0.6216434171 | 0.000084 | | 13 | -1.0008345185 | -0.6217264628 | 0.000037 | | 14 | -1.0008345300 | -0.6217629510 | 0.000016 | | 15 | -1.0008345323 | -0.6217789628 | 0.000007 | | 16 | -1.0008345327 | -0.6217859825 | 0.000003 | | 17 | -1.0008345328 | -0.6217890579 | 0.000001 | | 18 | -1.0008345328 | -0.6217904045 | 0.000001 | | 19 | -1.0008345328 | -0.6217909940 | 0.000000 | | 20 | -1.0008345328 | -0.6217912520 | 0.000000 | | 21 | -1.0008345328 | -0.6217913648 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4342980520 au One-electron a energy: -0.7171490260 au One-electron b energy: -0.7171490260 au Kinetic energy: 0.9930272593 au Kinetic a energy: 0.4965136297 au Kinetic b energy: 0.4965136297 au Potential energy: -2.4273253113 au Potential a energy: -1.2136626557 au Potential b energy: -1.2136626557 au ------------------------------------------------- Two-electron energy: 0.2174728210 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2174728210 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8392641858 au Hartree aa energy: 0.3108956824 au Hartree ab energy: 0.2174728210 au Hartree bb energy: 0.3108956824 au Exchange energy: -0.6217913648 au Exchange a energy: -0.3108956824 au Exchange b energy: -0.3108956824 au ------------------------------------------------- Electronic energy: -1.2168252310 au Nuclear repulsion: 0.2159906982 au UHF energy: -1.0008345328 au ------------------------------------------------- UHF HOMO a energy: -13.596882 eV UHF LUMO a energy: 1.418885 eV UHF HOMOa-LUMOa gap: 15.015766 eV ------------------------------------------------- UHF HOMO b energy: -13.596882 eV UHF LUMO b energy: 1.418885 eV UHF HOMOb-LUMOb gap : 15.015766 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.212577 (exact) : 0.000000 : 0.973874 ------------------------------------------------- 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 0.03583627 -0.73573836 0.03074183 -0.00142897 -0.13615392 2 -0.00333306 -0.02149294 -0.01354983 -0.37768784 0.06054536 3 -0.01146986 0.77730219 0.07128050 3.09171586 -0.46261489 4 -0.00508008 -0.90822579 0.31380249 -2.02450507 0.21765150 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00021658 -0.00204805 0.04676233 0.07443292 0.35935580 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 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3.41197832 3.62458044 53 -0.00758917 0.00625770 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.00000000 0.09436385 3.38280609 3.66874103 55 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00565046 0.00685273 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160 59 0.00685273 -0.00565046 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.15025243 3.23421289 3.37846764 61 -3.17246937 -3.84748568 0.00000000 0.00000000 0.00000000 62 -1.72064791 1.41877143 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095 64 -1.41877143 -1.72064791 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.42091386 -1.72324619 0.00000000 0.00000000 0.00000000 67 -3.84748568 3.17246937 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095 69 -1.72324619 1.42091386 0.00000000 0.00000000 0.00000000 70 -0.00000000 0.00000000 4.53062179 0.18464222 -0.05621776 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49967619 2 0.05214305 3 0.25304197 4 0.35420460 5 0.45134911 6 0.45714002 7 0.45714002 8 0.56983044 9 0.56983044 10 0.76068770 11 1.11100652 12 1.23701189 13 1.81040090 14 1.81040090 15 1.87140195 16 1.89435733 17 1.89435733 18 1.95622599 19 2.01975969 20 2.05716914 21 2.05716914 22 2.06750219 23 2.06750219 24 2.11275193 25 2.11275193 26 2.16609012 27 2.16609012 28 2.52086204 29 3.08896793 30 3.16067733 31 4.43093271 32 4.43093271 33 4.49280389 34 4.49280389 35 4.52198875 36 4.59770986 37 6.05445192 38 6.05445192 39 6.05445841 40 6.05445841 41 6.05650036 42 6.05650036 43 6.06799084 44 6.08587502 45 6.08587502 46 6.08591519 47 6.08591519 48 6.08809827 49 6.08809827 50 6.11600494 51 8.07254823 52 8.10739050 53 8.10739050 54 8.11984018 55 8.11984018 56 8.16400134 57 8.16400134 58 8.18747009 59 8.18747009 60 8.39708824 61 9.65173910 62 9.69712462 63 9.70160982 64 9.70160982 65 9.74804013 66 9.74834950 67 9.74834950 68 9.82406665 69 22.50401029 70 22.68956165 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49967619 2 0.05214305 3 0.25304197 4 0.35420460 5 0.45134911 6 0.45714002 7 0.45714002 8 0.56983044 9 0.56983044 10 0.76068770 11 1.11100652 12 1.23701189 13 1.81040090 14 1.81040090 15 1.87140195 16 1.89435733 17 1.89435733 18 1.95622599 19 2.01975969 20 2.05716914 21 2.05716914 22 2.06750219 23 2.06750219 24 2.11275193 25 2.11275193 26 2.16609012 27 2.16609012 28 2.52086204 29 3.08896793 30 3.16067733 31 4.43093271 32 4.43093271 33 4.49280389 34 4.49280389 35 4.52198875 36 4.59770986 37 6.05445192 38 6.05445192 39 6.05445841 40 6.05445841 41 6.05650036 42 6.05650036 43 6.06799084 44 6.08587502 45 6.08587502 46 6.08591519 47 6.08591519 48 6.08809827 49 6.08809827 50 6.11600494 51 8.07254823 52 8.10739050 53 8.10739050 54 8.11984018 55 8.11984018 56 8.16400134 57 8.16400134 58 8.18747009 59 8.18747009 60 8.39708824 61 9.65173910 62 9.69712462 63 9.70160982 64 9.70160982 65 9.74804013 66 9.74834950 67 9.74834950 68 9.82406665 69 22.50401029 70 22.68956165 Total CPU time for UHF = 1.682 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.049 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.338265 | 9.204649 | | 2 | 0.345278 | 9.395483 | | 3 | 0.468011 | 12.735239 | | 4 | 0.478897 | 13.031461 | | 5 | 0.582921 | 15.862086 | | 6 | 0.582921 | 15.862086 | | 7 | 0.604158 | 16.439966 | | 8 | 0.604158 | 16.439966 | | 9 | 0.611682 | 16.644728 | | 10 | 0.637906 | 17.358308 | | 11 | 0.666019 | 18.123312 | | 12 | 0.667507 | 18.163795 | | 13 | 0.847863 | 23.071538 | | 14 | 0.847863 | 23.071538 | | 15 | 0.851275 | 23.164363 | | 16 | 0.851275 | 23.164363 | | 17 | 0.984310 | 26.784439 | | 18 | 0.991151 | 26.970592 | | 19 | 1.225085 | 33.336257 | | 20 | 1.228179 | 33.420464 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.861023 0.741360 0.170650 3 0.000000 -0.000000 -0.512421 0.262575 0.081925 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 0.755426 1.105995 0.000000 1.793894 0.722530 8 1.105995 -0.755426 -0.000000 1.793894 0.722530 9 0.000000 -0.000000 0.936013 0.876121 0.357272 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 0.000000 -0.000000 -0.000000 0.000000 0.000000 12 0.000000 -0.000000 -0.143827 0.020686 0.009205 13 -0.054710 -0.037152 0.000000 0.004374 0.002472 14 -0.037152 0.054710 -0.000000 0.004374 0.002472 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 0.239420 0.057322 0.037877 19 0.000000 -0.000000 0.016495 0.000272 0.000222 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.204649 eV f = 0.0000 = 0.2108 ------------------------------------------------------------- 1A -> 2A = 0.692990 1B -> 2B = -0.692990 ------------------------------------------------------------- Excitation n. 2: 9.395483 eV f = 0.1706 = 0.2118 ------------------------------------------------------------- 1A -> 2A = 0.693552 1A -> 5A = -0.118120 1B -> 2B = 0.693552 1B -> 5B = 0.118120 ------------------------------------------------------------- Excitation n. 3: 12.735239 eV f = 0.0819 = 1.0215 ------------------------------------------------------------- 1A -> 3A = 0.696214 1B -> 3B = 0.696214 ------------------------------------------------------------- Excitation n. 4: 13.031461 eV f = 0.0000 = 1.0007 ------------------------------------------------------------- 1A -> 3A = -0.698518 1B -> 3B = 0.698518 ------------------------------------------------------------- Excitation n. 5: 15.862086 eV f = 0.0000 = 1.0626 ------------------------------------------------------------- 1A -> 6A = -0.422477 1A -> 7A = 0.531854 1A -> 8A = 0.184541 1B -> 6B = 0.569307 1B -> 7B = 0.370467 1B -> 9B = 0.185263 ------------------------------------------------------------- Excitation n. 6: 15.862086 eV f = 0.0000 = 1.0626 ------------------------------------------------------------- 1A -> 6A = -0.531854 1A -> 7A = -0.422477 1A -> 9A = 0.184541 1B -> 6B = 0.370467 1B -> 7B = -0.569307 1B -> 8B = -0.185263 ------------------------------------------------------------- Excitation n. 7: 16.439966 eV f = 0.7225 = 0.9490 ------------------------------------------------------------- 1A -> 6A = -0.646308 1A -> 7A = -0.181587 1A -> 8A = 0.141582 1A -> 9A = 0.167618 1B -> 6B = -0.555391 1B -> 7B = 0.377132 1B -> 8B = 0.218177 ------------------------------------------------------------- Excitation n. 8: 16.439966 eV f = 0.7225 = 0.9490 ------------------------------------------------------------- 1A -> 6A = -0.181587 1A -> 7A = 0.646308 1A -> 8A = 0.167618 1A -> 9A = -0.141582 1B -> 6B = -0.377132 1B -> 7B = -0.555391 1B -> 9B = -0.218177 ------------------------------------------------------------- Excitation n. 9: 16.644728 eV f = 0.3573 = 1.0644 ------------------------------------------------------------- 1A -> 2A = -0.125751 1A -> 3A = 0.106186 1A -> 4A = -0.102450 1A -> 5A = -0.663661 1A -> 10A = -0.141587 1B -> 2B = -0.125751 1B -> 3B = 0.106186 1B -> 4B = 0.102450 1B -> 5B = 0.663661 1B -> 10B = 0.141587 ------------------------------------------------------------- Excitation n. 10: 17.358308 eV f = 0.0000 = 0.8515 ------------------------------------------------------------- 1A -> 2A = -0.106538 1A -> 4A = -0.131273 1A -> 5A = -0.668844 1A -> 10A = -0.143620 1B -> 2B = 0.106538 1B -> 4B = -0.131273 1B -> 5B = -0.668844 1B -> 10B = -0.143620 ------------------------------------------------------------- Excitation n. 11: 18.123312 eV f = 0.0000 = 0.8730 ------------------------------------------------------------- 1A -> 4A = -0.689263 1A -> 5A = 0.128688 1B -> 4B = -0.689263 1B -> 5B = 0.128688 ------------------------------------------------------------- Excitation n. 12: 18.163795 eV f = 0.0092 = 0.8510 ------------------------------------------------------------- 1A -> 4A = -0.694480 1A -> 5A = 0.107825 1B -> 4B = 0.694480 1B -> 5B = -0.107825 ------------------------------------------------------------- Excitation n. 13: 23.071538 eV f = 0.0025 = 1.0502 ------------------------------------------------------------- 1A -> 6A = -0.219262 1A -> 8A = -0.591086 1A -> 9A = -0.318625 1B -> 6B = -0.215003 1B -> 8B = -0.595260 1B -> 9B = 0.310757 ------------------------------------------------------------- Excitation n. 14: 23.071538 eV f = 0.0025 = 1.0502 ------------------------------------------------------------- 1A -> 7A = 0.219262 1A -> 8A = -0.318625 1A -> 9A = 0.591086 1B -> 7B = -0.215003 1B -> 8B = 0.310757 1B -> 9B = 0.595260 ------------------------------------------------------------- Excitation n. 15: 23.164363 eV f = 0.0000 = 0.9380 ------------------------------------------------------------- 1A -> 6A = 0.193791 1A -> 8A = 0.586139 1A -> 9A = 0.343903 1B -> 6B = -0.187787 1B -> 8B = -0.613416 1B -> 9B = 0.292487 ------------------------------------------------------------- Excitation n. 16: 23.164363 eV f = 0.0000 = 0.9380 ------------------------------------------------------------- 1A -> 7A = -0.193791 1A -> 8A = 0.343903 1A -> 9A = -0.586139 1B -> 7B = -0.187787 1B -> 8B = 0.292487 1B -> 9B = 0.613416 ------------------------------------------------------------- Excitation n. 17: 26.784439 eV f = 0.0000 = 1.1211 ------------------------------------------------------------- 1A -> 5A = -0.152432 1A -> 10A = 0.682852 1B -> 5B = -0.152432 1B -> 10B = 0.682852 ------------------------------------------------------------- Excitation n. 18: 26.970592 eV f = 0.0379 = 0.8701 ------------------------------------------------------------- 1A -> 5A = 0.149117 1A -> 10A = -0.684124 1B -> 5B = -0.149117 1B -> 10B = 0.684124 ------------------------------------------------------------- Excitation n. 19: 33.336257 eV f = 0.0002 = 1.0445 ------------------------------------------------------------- 1A -> 11A = -0.681348 1A -> 12A = -0.161324 1B -> 11B = 0.681348 1B -> 12B = 0.161324 ------------------------------------------------------------- Excitation n. 20: 33.420464 eV f = 0.0000 = 0.9632 ------------------------------------------------------------- 1A -> 11A = -0.677095 1A -> 12A = -0.179936 1B -> 11B = -0.677095 1B -> 12B = -0.179936 Thomas-Reiche-Kuhn sum rule = 2.107155 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 17.881 seconds