210 significant shell pairs computed in 0.000102 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.487388 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 5.0077742325 ------------------ Nuclear repulsion energy = 0.1996895135 ------------------ 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 = 1.964 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8413920719 | -0.4211654786 | 1.000000 | | 2 | -0.8848418432 | -0.4120525560 | 0.059985 | | 3 | -0.9359289143 | -0.4736677821 | 0.072451 | | 4 | -0.9807091737 | -0.5487811969 | 0.048267 | | 5 | -0.9963117977 | -0.5910354654 | 0.022062 | | 6 | -0.9996400396 | -0.6095163741 | 0.008918 | | 7 | -1.0002447642 | -0.6173711648 | 0.003590 | | 8 | -1.0003502604 | -0.6207221130 | 0.001457 | | 9 | -1.0003685435 | -0.6221522093 | 0.000628 | | 10 | -1.0003717179 | -0.6227609810 | 0.000269 | | 11 | -1.0003722707 | -0.6230193040 | 0.000114 | | 12 | -1.0003723672 | -0.6231286060 | 0.000048 | | 13 | -1.0003723841 | -0.6231747466 | 0.000020 | | 14 | -1.0003723871 | -0.6231941890 | 0.000009 | | 15 | -1.0003723876 | -0.6232023700 | 0.000004 | | 16 | -1.0003723877 | -0.6232058087 | 0.000002 | | 17 | -1.0003723877 | -0.6232072530 | 0.000001 | | 18 | -1.0003723877 | -0.6232078592 | 0.000000 | | 19 | -1.0003723877 | -0.6232081135 | 0.000000 | | 20 | -1.0003723877 | -0.6232082201 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4004966913 au One-electron a energy: -0.7002483456 au One-electron b energy: -0.7002483456 au Kinetic energy: 0.9960494112 au Kinetic a energy: 0.4980247056 au Kinetic b energy: 0.4980247056 au Potential energy: -2.3965461025 au Potential a energy: -1.1982730512 au Potential b energy: -1.1982730512 au ------------------------------------------------- Two-electron energy: 0.2004347901 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2004347901 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8236430102 au Hartree aa energy: 0.3116041101 au Hartree ab energy: 0.2004347901 au Hartree bb energy: 0.3116041101 au Exchange energy: -0.6232082201 au Exchange a energy: -0.3116041101 au Exchange b energy: -0.3116041101 au ------------------------------------------------- Electronic energy: -1.2000619012 au Nuclear repulsion: 0.1996895135 au UHF energy: -1.0003723877 au ------------------------------------------------- UHF HOMO a energy: -13.600619 eV UHF LUMO a energy: 1.369373 eV UHF HOMOa-LUMOa gap: 14.969992 eV ------------------------------------------------- UHF HOMO b energy: -13.600619 eV UHF LUMO b energy: 1.369373 eV UHF HOMOb-LUMOb gap : 14.969992 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.223008 (exact) : 0.000000 : 0.985441 ------------------------------------------------- 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 -0.02455047 0.73339167 -0.05117998 -0.00088556 -0.14618768 2 0.00242465 0.02121670 0.01439066 -0.38366062 0.00161820 3 0.00864796 -0.77789442 -0.01385786 3.13526567 -0.12858365 4 0.00297500 0.89117320 -0.30824240 -1.99183960 0.06380623 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00003739 -0.00112859 -0.03955131 0.08315948 0.37925360 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00112028 0.00384537 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0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00033639 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.41800593 0.08951546 -2.94477715 3.62095874 59 0.00548323 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.50626783 0.08027659 -3.02601261 3.54665479 61 0.30511498 0.00000000 0.00000000 0.00000000 0.00000000 62 -2.22420352 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944 64 0.13645157 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.13656714 0.00000000 0.00000000 0.00000000 0.00000000 67 -4.97347026 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.52750042 2.28585038 -0.07211491 -0.04548944 69 -2.22608732 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 1.21540590 5.10625471 -0.12291695 -0.06626598 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49981355 2 0.05032352 3 0.25362664 4 0.35706868 5 0.43329118 6 0.46422435 7 0.46422435 8 0.56019252 9 0.56019252 10 0.72549973 11 1.10656504 12 1.23618608 13 1.81149811 14 1.81149811 15 1.85485163 16 1.89916281 17 1.90036490 18 1.90036490 19 2.06793169 20 2.06793169 21 2.07042582 22 2.07042582 23 2.07858963 24 2.11262706 25 2.11262706 26 2.13089706 27 2.13089706 28 2.39029901 29 3.07383140 30 3.15406103 31 4.42670291 32 4.42670291 33 4.49160023 34 4.49160023 35 4.52311942 36 4.57579772 37 6.05465664 38 6.05465664 39 6.05465708 40 6.05465708 41 6.05539483 42 6.05539483 43 6.06642996 44 6.08621783 45 6.08621783 46 6.08623522 47 6.08623522 48 6.08691313 49 6.08691313 50 6.10019048 51 8.10704950 52 8.11844072 53 8.11844072 54 8.12031418 55 8.12031418 56 8.16432333 57 8.16432333 58 8.17012394 59 8.17012394 60 8.27498057 61 9.64512517 62 9.70030981 63 9.70030981 64 9.70160011 65 9.74707983 66 9.74707983 67 9.76142919 68 9.79766464 69 22.50885871 70 22.58035104 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49981355 2 0.05032352 3 0.25362664 4 0.35706868 5 0.43329118 6 0.46422435 7 0.46422435 8 0.56019252 9 0.56019252 10 0.72549973 11 1.10656504 12 1.23618608 13 1.81149811 14 1.81149811 15 1.85485163 16 1.89916281 17 1.90036490 18 1.90036490 19 2.06793169 20 2.06793169 21 2.07042582 22 2.07042582 23 2.07858963 24 2.11262706 25 2.11262706 26 2.13089706 27 2.13089706 28 2.39029901 29 3.07383140 30 3.15406103 31 4.42670291 32 4.42670291 33 4.49160023 34 4.49160023 35 4.52311942 36 4.57579772 37 6.05465664 38 6.05465664 39 6.05465708 40 6.05465708 41 6.05539483 42 6.05539483 43 6.06642996 44 6.08621783 45 6.08621783 46 6.08623522 47 6.08623522 48 6.08691313 49 6.08691313 50 6.10019048 51 8.10704950 52 8.11844072 53 8.11844072 54 8.12031418 55 8.12031418 56 8.16432333 57 8.16432333 58 8.17012394 59 8.17012394 60 8.27498057 61 9.64512517 62 9.70030981 63 9.70030981 64 9.70160011 65 9.74707983 66 9.74707983 67 9.76142919 68 9.79766464 69 22.50885871 70 22.58035104 Total CPU time for UHF = 2.145 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.402 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.349319 | 9.505466 | | 2 | 0.353188 | 9.610739 | | 3 | 0.471365 | 12.826492 | | 4 | 0.479194 | 13.039545 | | 5 | 0.587919 | 15.998085 | | 6 | 0.587919 | 15.998085 | | 7 | 0.598336 | 16.281541 | | 8 | 0.604000 | 16.435670 | | 9 | 0.604000 | 16.435670 | | 10 | 0.620688 | 16.889794 | | 11 | 0.679414 | 18.487797 | | 12 | 0.679845 | 18.499538 | | 13 | 0.857589 | 23.336198 | | 14 | 0.857589 | 23.336198 | | 15 | 0.859459 | 23.387059 | | 16 | 0.859459 | 23.387059 | | 17 | 0.960680 | 26.141439 | | 18 | 0.966031 | 26.287032 | | 19 | 1.219980 | 33.197339 | | 20 | 1.222055 | 33.253820 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.762063 0.580739 0.136740 3 -0.000000 0.000000 -0.501401 0.251403 0.079002 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 1.011637 1.023410 0.408228 8 -1.283150 0.382813 0.000000 1.793019 0.721989 9 -0.382813 -1.283150 0.000000 1.793019 0.721989 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 -0.024812 0.000616 0.000279 13 -0.039286 0.005044 0.000000 0.001569 0.000897 14 0.005044 0.039286 0.000000 0.001569 0.000897 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 -0.246108 0.060569 0.039008 19 -0.000000 -0.000000 0.005562 0.000031 0.000025 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.505466 eV f = 0.0000 = 0.2184 ------------------------------------------------------------- 1A -> 2A = 0.692862 1B -> 2B = 0.692862 ------------------------------------------------------------- Excitation n. 2: 9.610739 eV f = 0.1367 = 0.2342 ------------------------------------------------------------- 1A -> 2A = 0.693836 1A -> 5A = 0.123435 1B -> 2B = -0.693836 1B -> 5B = 0.123435 ------------------------------------------------------------- Excitation n. 3: 12.826492 eV f = 0.0790 = 1.0024 ------------------------------------------------------------- 1A -> 3A = 0.695749 1A -> 5A = -0.105204 1B -> 3B = -0.695749 1B -> 5B = -0.105204 ------------------------------------------------------------- Excitation n. 4: 13.039545 eV f = 0.0000 = 0.9964 ------------------------------------------------------------- 1A -> 3A = 0.696671 1B -> 3B = 0.696671 ------------------------------------------------------------- Excitation n. 5: 15.998085 eV f = 0.0000 = 1.0343 ------------------------------------------------------------- 1A -> 6A = -0.668187 1A -> 7A = 0.135324 1A -> 8A = 0.131788 1A -> 9A = 0.128743 1B -> 6B = -0.679859 1B -> 8B = 0.119326 1B -> 9B = -0.140371 ------------------------------------------------------------- Excitation n. 6: 15.998085 eV f = 0.0000 = 1.0343 ------------------------------------------------------------- 1A -> 6A = -0.135324 1A -> 7A = -0.668187 1A -> 8A = 0.128743 1A -> 9A = -0.131788 1B -> 7B = -0.679859 1B -> 8B = -0.140371 1B -> 9B = -0.119326 ------------------------------------------------------------- Excitation n. 7: 16.281541 eV f = 0.4082 = 1.0052 ------------------------------------------------------------- 1A -> 2A = -0.123321 1A -> 3A = 0.103601 1A -> 5A = 0.666692 1A -> 10A = 0.163613 1B -> 2B = 0.123321 1B -> 3B = -0.103601 1B -> 5B = 0.666692 1B -> 10B = -0.163613 ------------------------------------------------------------- Excitation n. 8: 16.435670 eV f = 0.7220 = 0.9725 ------------------------------------------------------------- 1A -> 6A = 0.673985 1A -> 8A = -0.179624 1B -> 6B = -0.634334 1B -> 7B = -0.233920 1B -> 9B = -0.185895 ------------------------------------------------------------- Excitation n. 9: 16.435670 eV f = 0.7220 = 0.9725 ------------------------------------------------------------- 1A -> 7A = 0.673985 1A -> 9A = 0.179624 1B -> 6B = 0.233920 1B -> 7B = -0.634334 1B -> 8B = -0.185895 ------------------------------------------------------------- Excitation n. 10: 16.889794 eV f = 0.0000 = 0.8520 ------------------------------------------------------------- 1A -> 5A = 0.674000 1A -> 10A = 0.168702 1B -> 5B = -0.674000 1B -> 10B = 0.168702 ------------------------------------------------------------- Excitation n. 11: 18.487797 eV f = 0.0000 = 0.8866 ------------------------------------------------------------- 1A -> 4A = -0.701187 1B -> 4B = 0.701187 ------------------------------------------------------------- Excitation n. 12: 18.499538 eV f = 0.0003 = 0.8703 ------------------------------------------------------------- 1A -> 4A = 0.703135 1B -> 4B = 0.703135 ------------------------------------------------------------- Excitation n. 13: 23.336198 eV f = 0.0009 = 1.0270 ------------------------------------------------------------- 1A -> 6A = -0.199045 1A -> 8A = -0.639400 1A -> 9A = -0.220954 1B -> 6B = 0.178336 1B -> 7B = 0.101054 1B -> 8B = 0.176234 1B -> 9B = -0.653142 ------------------------------------------------------------- Excitation n. 14: 23.336198 eV f = 0.0009 = 1.0270 ------------------------------------------------------------- 1A -> 7A = 0.199045 1A -> 8A = 0.220954 1A -> 9A = -0.639400 1B -> 6B = 0.101054 1B -> 7B = -0.178336 1B -> 8B = 0.653142 1B -> 9B = 0.176234 ------------------------------------------------------------- Excitation n. 15: 23.387059 eV f = 0.0000 = 0.9661 ------------------------------------------------------------- 1A -> 6A = -0.178234 1A -> 8A = -0.651113 1A -> 9A = -0.203828 1B -> 6B = -0.158177 1B -> 8B = -0.158340 1B -> 9B = 0.663644 ------------------------------------------------------------- Excitation n. 16: 23.387059 eV f = 0.0000 = 0.9661 ------------------------------------------------------------- 1A -> 7A = -0.178234 1A -> 8A = -0.203828 1A -> 9A = 0.651113 1B -> 7B = -0.158177 1B -> 8B = 0.663644 1B -> 9B = 0.158340 ------------------------------------------------------------- Excitation n. 17: 26.141439 eV f = 0.0000 = 1.0839 ------------------------------------------------------------- 1A -> 5A = -0.165754 1A -> 10A = 0.681234 1B -> 5B = 0.165754 1B -> 10B = 0.681234 ------------------------------------------------------------- Excitation n. 18: 26.287032 eV f = 0.0390 = 0.9041 ------------------------------------------------------------- 1A -> 5A = 0.163819 1A -> 10A = -0.682246 1B -> 5B = 0.163819 1B -> 10B = 0.682246 ------------------------------------------------------------- Excitation n. 19: 33.197339 eV f = 0.0000 = 1.0319 ------------------------------------------------------------- 1A -> 11A = -0.680719 1A -> 12A = 0.170373 1B -> 11B = -0.680719 1B -> 12B = 0.170373 ------------------------------------------------------------- Excitation n. 20: 33.253820 eV f = 0.0000 = 0.9715 ------------------------------------------------------------- 1A -> 11A = 0.677798 1A -> 12A = -0.182307 1B -> 11B = -0.677798 1B -> 12B = 0.182307 Thomas-Reiche-Kuhn sum rule = 2.109054 Total CPU time for CIS = 0.007 seconds Total CPU time for QuAcK = 19.520 seconds