210 significant shell pairs computed in 0.000120 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.492219 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 5.1022605387 ------------------ Nuclear repulsion energy = 0.1959915595 ------------------ 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 = 1.139 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8376019790 | -0.4183702468 | 1.000000 | | 2 | -0.8825607788 | -0.4109903988 | 0.061998 | | 3 | -0.9370771178 | -0.4769311732 | 0.073524 | | 4 | -0.9821710710 | -0.5529033886 | 0.046772 | | 5 | -0.9967340479 | -0.5935156827 | 0.020603 | | 6 | -0.9996763595 | -0.6108462073 | 0.008122 | | 7 | -1.0001922686 | -0.6181244449 | 0.003246 | | 8 | -1.0002799345 | -0.6212018372 | 0.001338 | | 9 | -1.0002947997 | -0.6225042597 | 0.000572 | | 10 | -1.0002973309 | -0.6230541342 | 0.000242 | | 11 | -1.0002977637 | -0.6232855604 | 0.000102 | | 12 | -1.0002978380 | -0.6233826847 | 0.000043 | | 13 | -1.0002978507 | -0.6234233512 | 0.000018 | | 14 | -1.0002978529 | -0.6234403476 | 0.000008 | | 15 | -1.0002978533 | -0.6234474413 | 0.000003 | | 16 | -1.0002978534 | -0.6234503987 | 0.000001 | | 17 | -1.0002978534 | -0.6234516306 | 0.000001 | | 18 | -1.0002978534 | -0.6234521435 | 0.000000 | | 19 | -1.0002978534 | -0.6234523569 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3929079381 au One-electron a energy: -0.6964539690 au One-electron b energy: -0.6964539690 au Kinetic energy: 0.9965707504 au Kinetic a energy: 0.4982853752 au Kinetic b energy: 0.4982853752 au Potential energy: -2.3894786885 au Potential a energy: -1.1947393442 au Potential b energy: -1.1947393442 au ------------------------------------------------- Two-electron energy: 0.1966185252 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1966185252 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8200708821 au Hartree aa energy: 0.3117261784 au Hartree ab energy: 0.1966185252 au Hartree bb energy: 0.3117261784 au Exchange energy: -0.6234523569 au Exchange a energy: -0.3117261784 au Exchange b energy: -0.3117261784 au ------------------------------------------------- Electronic energy: -1.1962894129 au Nuclear repulsion: 0.1959915595 au UHF energy: -1.0002978534 au ------------------------------------------------- UHF HOMO a energy: -13.601215 eV UHF LUMO a energy: 1.358849 eV UHF HOMOa-LUMOa gap: 14.960063 eV ------------------------------------------------- UHF HOMO b energy: -13.601215 eV UHF LUMO b energy: 1.358849 eV UHF HOMOb-LUMOb gap : 14.960063 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.224792 (exact) : 0.000000 : 0.987425 ------------------------------------------------- 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 0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104 2 -0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382 3 -0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726 4 -0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00004867 0.00175587 0.03843167 -0.08112867 0.39138189 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00106079 -0.00618999 -0.14826930 0.29514553 -1.42791743 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00151699 0.00386417 0.09410773 -0.16116112 0.80974094 14 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766 20 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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-0.34408213 -0.04587803 -3.28523949 3.73625217 55 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00484138 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259 59 -0.00081865 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.47808032 0.05599007 -3.11143438 3.46588325 61 -4.90457607 -0.00000000 0.00000000 0.00000000 0.00000000 62 0.37089144 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431 64 -2.19339310 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -2.19500403 0.00000000 0.00000000 0.00000000 0.00000000 67 0.82933847 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431 69 0.37116384 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.23089863 5.10470972 -0.08337503 -0.05816249 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49983543 2 0.04993676 3 0.25372269 4 0.35773455 5 0.43011227 6 0.46584069 7 0.46584069 8 0.55820341 9 0.55820341 10 0.71718309 11 1.10682454 12 1.23546972 13 1.81218451 14 1.81218451 15 1.85154338 16 1.89470388 17 1.90141832 18 1.90141832 19 2.06796855 20 2.06796855 21 2.07133887 22 2.07133887 23 2.08487355 24 2.11264936 25 2.11264936 26 2.12589330 27 2.12589330 28 2.36164483 29 3.06875693 30 3.15353045 31 4.42566520 32 4.42566520 33 4.49150358 34 4.49150358 35 4.52116724 36 4.56943936 37 6.05469676 38 6.05469676 39 6.05469677 40 6.05469677 41 6.05523305 42 6.05523305 43 6.06457343 44 6.08628049 45 6.08628049 46 6.08629460 47 6.08629460 48 6.08677989 49 6.08677989 50 6.09734429 51 8.11280723 52 8.11945693 53 8.11945693 54 8.12038438 55 8.12038438 56 8.16440276 57 8.16440276 58 8.16829063 59 8.16829063 60 8.25293911 61 9.64353316 62 9.69984932 63 9.69984932 64 9.70401414 65 9.74694783 66 9.74694783 67 9.75617442 68 9.79482279 69 22.47279468 70 22.58056149 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49983543 2 0.04993676 3 0.25372269 4 0.35773455 5 0.43011227 6 0.46584069 7 0.46584069 8 0.55820341 9 0.55820341 10 0.71718309 11 1.10682454 12 1.23546972 13 1.81218451 14 1.81218451 15 1.85154338 16 1.89470388 17 1.90141832 18 1.90141832 19 2.06796855 20 2.06796855 21 2.07133887 22 2.07133887 23 2.08487355 24 2.11264936 25 2.11264936 26 2.12589330 27 2.12589330 28 2.36164483 29 3.06875693 30 3.15353045 31 4.42566520 32 4.42566520 33 4.49150358 34 4.49150358 35 4.52116724 36 4.56943936 37 6.05469676 38 6.05469676 39 6.05469677 40 6.05469677 41 6.05523305 42 6.05523305 43 6.06457343 44 6.08628049 45 6.08628049 46 6.08629460 47 6.08629460 48 6.08677989 49 6.08677989 50 6.09734429 51 8.11280723 52 8.11945693 53 8.11945693 54 8.12038438 55 8.12038438 56 8.16440276 57 8.16440276 58 8.16829063 59 8.16829063 60 8.25293911 61 9.64353316 62 9.69984932 63 9.69984932 64 9.70401414 65 9.74694783 66 9.74694783 67 9.75617442 68 9.79482279 69 22.47279468 70 22.58056149 Total CPU time for UHF = 2.003 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 17.347 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.351886 | 9.575317 | | 2 | 0.355208 | 9.665706 | | 3 | 0.472170 | 12.848402 | | 4 | 0.479320 | 13.042962 | | 5 | 0.588918 | 16.025263 | | 6 | 0.588918 | 16.025263 | | 7 | 0.595547 | 16.205650 | | 8 | 0.603960 | 16.434577 | | 9 | 0.603960 | 16.434577 | | 10 | 0.616961 | 16.788352 | | 11 | 0.683100 | 18.588094 | | 12 | 0.683276 | 18.592887 | | 13 | 0.860103 | 23.404597 | | 14 | 0.860103 | 23.404597 | | 15 | 0.861695 | 23.447902 | | 16 | 0.861695 | 23.447902 | | 17 | 0.955447 | 25.999036 | | 18 | 0.960470 | 26.135733 | | 19 | 1.219459 | 33.183163 | | 20 | 1.221298 | 33.233212 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.739047 0.546191 0.129341 3 0.000000 -0.000000 -0.494087 0.244122 0.076845 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 -0.000000 0.000000 -1.028821 1.058473 0.420247 8 -0.010929 1.338857 0.000000 1.792658 0.721795 9 1.338857 0.010929 -0.000000 1.792658 0.721795 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 -0.000735 0.000001 0.000000 13 0.033318 0.003569 0.000000 0.001123 0.000644 14 0.003569 -0.033318 -0.000000 0.001123 0.000644 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 0.245618 0.060328 0.038629 19 0.000000 0.000000 0.003770 0.000014 0.000012 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.575317 eV f = 0.0000 = 0.2217 ------------------------------------------------------------- 1A -> 2A = 0.692734 1B -> 2B = -0.692734 ------------------------------------------------------------- Excitation n. 2: 9.665706 eV f = 0.1293 = 0.2395 ------------------------------------------------------------- 1A -> 2A = 0.693816 1A -> 5A = -0.123975 1B -> 2B = 0.693816 1B -> 5B = -0.123975 ------------------------------------------------------------- Excitation n. 3: 12.848402 eV f = 0.0768 = 0.9985 ------------------------------------------------------------- 1A -> 3A = 0.695533 1A -> 5A = 0.106500 1B -> 3B = 0.695533 1B -> 5B = 0.106500 ------------------------------------------------------------- Excitation n. 4: 13.042962 eV f = 0.0000 = 0.9947 ------------------------------------------------------------- 1A -> 3A = -0.696101 1B -> 3B = 0.696101 ------------------------------------------------------------- Excitation n. 5: 16.025263 eV f = 0.0000 = 1.0292 ------------------------------------------------------------- 1A -> 6A = -0.106527 1A -> 7A = 0.674684 1A -> 8A = -0.162841 1B -> 6B = -0.630210 1B -> 7B = -0.263405 1B -> 8B = 0.133542 1B -> 9B = 0.119752 ------------------------------------------------------------- Excitation n. 6: 16.025263 eV f = 0.0000 = 1.0292 ------------------------------------------------------------- 1A -> 6A = 0.674684 1A -> 7A = 0.106527 1A -> 9A = 0.162841 1B -> 6B = 0.263405 1B -> 7B = -0.630210 1B -> 8B = 0.119752 1B -> 9B = -0.133542 ------------------------------------------------------------- Excitation n. 7: 16.205650 eV f = 0.4202 = 0.9927 ------------------------------------------------------------- 1A -> 2A = 0.122654 1A -> 3A = -0.102477 1A -> 5A = 0.662932 1A -> 10A = 0.168722 1B -> 2B = 0.122654 1B -> 3B = -0.102477 1B -> 5B = 0.662932 1B -> 10B = 0.168722 ------------------------------------------------------------- Excitation n. 8: 16.434577 eV f = 0.7218 = 0.9767 ------------------------------------------------------------- 1A -> 6A = -0.568874 1A -> 7A = 0.368746 1A -> 9A = -0.189107 1B -> 6B = 0.612435 1B -> 7B = -0.290714 1B -> 9B = -0.197888 ------------------------------------------------------------- Excitation n. 9: 16.434577 eV f = 0.7218 = 0.9767 ------------------------------------------------------------- 1A -> 6A = 0.368746 1A -> 7A = 0.568874 1A -> 8A = -0.189107 1B -> 6B = 0.290714 1B -> 7B = 0.612435 1B -> 8B = -0.197888 ------------------------------------------------------------- Excitation n. 10: 16.788352 eV f = 0.0000 = 0.8547 ------------------------------------------------------------- 1A -> 5A = -0.668636 1A -> 10A = -0.173463 1B -> 5B = 0.668636 1B -> 10B = 0.173463 ------------------------------------------------------------- Excitation n. 11: 18.588094 eV f = 0.0000 = 0.8868 ------------------------------------------------------------- 1A -> 4A = 0.697519 1B -> 4B = -0.697519 ------------------------------------------------------------- Excitation n. 12: 18.592887 eV f = 0.0000 = 0.8739 ------------------------------------------------------------- 1A -> 4A = 0.700858 1B -> 4B = 0.700858 ------------------------------------------------------------- Excitation n. 13: 23.404597 eV f = 0.0006 = 1.0229 ------------------------------------------------------------- 1A -> 7A = -0.176568 1A -> 8A = -0.664811 1A -> 9A = 0.135086 1B -> 6B = -0.102461 1B -> 7B = -0.170253 1B -> 8B = -0.675151 ------------------------------------------------------------- Excitation n. 14: 23.404597 eV f = 0.0006 = 1.0229 ------------------------------------------------------------- 1A -> 6A = -0.176568 1A -> 8A = 0.135086 1A -> 9A = 0.664811 1B -> 6B = 0.170253 1B -> 7B = -0.102461 1B -> 9B = 0.675151 ------------------------------------------------------------- Excitation n. 15: 23.447902 eV f = 0.0000 = 0.9711 ------------------------------------------------------------- 1A -> 7A = 0.163677 1A -> 8A = 0.675523 1A -> 9A = -0.104792 1B -> 7B = -0.149794 1B -> 8B = -0.676486 ------------------------------------------------------------- Excitation n. 16: 23.447902 eV f = 0.0000 = 0.9711 ------------------------------------------------------------- 1A -> 6A = 0.163677 1A -> 8A = -0.104792 1A -> 9A = -0.675523 1B -> 6B = 0.149794 1B -> 9B = 0.676486 ------------------------------------------------------------- Excitation n. 17: 25.999036 eV f = 0.0000 = 1.0761 ------------------------------------------------------------- 1A -> 5A = 0.169296 1A -> 10A = -0.680664 1B -> 5B = -0.169296 1B -> 10B = 0.680664 ------------------------------------------------------------- Excitation n. 18: 26.135733 eV f = 0.0386 = 0.9113 ------------------------------------------------------------- 1A -> 5A = 0.167592 1A -> 10A = -0.681621 1B -> 5B = 0.167592 1B -> 10B = -0.681621 ------------------------------------------------------------- Excitation n. 19: 33.183163 eV f = 0.0000 = 1.0287 ------------------------------------------------------------- 1A -> 11A = 0.681166 1A -> 12A = -0.170056 1B -> 11B = -0.681166 1B -> 12B = 0.170056 ------------------------------------------------------------- Excitation n. 20: 33.233212 eV f = 0.0000 = 0.9741 ------------------------------------------------------------- 1A -> 11A = 0.678532 1A -> 12A = -0.180788 1B -> 11B = 0.678532 1B -> 12B = -0.180788 Thomas-Reiche-Kuhn sum rule = 2.109951 Total CPU time for CIS = 0.007 seconds Total CPU time for QuAcK = 20.498 seconds