209 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.855913 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 6.5195551328 ------------------ Nuclear repulsion energy = 0.1533846987 ------------------ 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 = 0.836 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7932200678 | -0.3930365101 | 1.000000 | | 2 | -0.8678732227 | -0.4125953165 | 0.088363 | | 3 | -0.9627967923 | -0.5279009066 | 0.069715 | | 4 | -0.9947581380 | -0.5901754052 | 0.024963 | | 5 | -0.9992711583 | -0.6116191846 | 0.008134 | | 6 | -0.9998374025 | -0.6196164300 | 0.003354 | | 7 | -0.9999126004 | -0.6227594270 | 0.001361 | | 8 | -0.9999232401 | -0.6240105403 | 0.000548 | | 9 | -0.9999248119 | -0.6245090541 | 0.000219 | | 10 | -0.9999250501 | -0.6247073836 | 0.000088 | | 11 | -0.9999250867 | -0.6247861498 | 0.000035 | | 12 | -0.9999250923 | -0.6248173864 | 0.000014 | | 13 | -0.9999250932 | -0.6248297602 | 0.000005 | | 14 | -0.9999250933 | -0.6248346578 | 0.000002 | | 15 | -0.9999250933 | -0.6248365951 | 0.000001 | | 16 | -0.9999250934 | -0.6248373611 | 0.000000 | | 17 | -0.9999250934 | -0.6248376639 | 0.000000 | | 18 | -0.9999250934 | -0.6248377835 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3067484999 au One-electron a energy: -0.6533742499 au One-electron b energy: -0.6533742499 au Kinetic energy: 0.9995207376 au Kinetic a energy: 0.4997603688 au Kinetic b energy: 0.4997603688 au Potential energy: -2.3062692375 au Potential a energy: -1.1531346187 au Potential b energy: -1.1531346187 au ------------------------------------------------- Two-electron energy: 0.1534387078 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1534387078 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7782764913 au Hartree aa energy: 0.3124188918 au Hartree ab energy: 0.1534387078 au Hartree bb energy: 0.3124188918 au Exchange energy: -0.6248377835 au Exchange a energy: -0.3124188918 au Exchange b energy: -0.3124188918 au ------------------------------------------------- Electronic energy: -1.1533097921 au Nuclear repulsion: 0.1533846987 au UHF energy: -0.9999250934 au ------------------------------------------------- UHF HOMO a energy: -13.603939 eV UHF LUMO a energy: 1.260803 eV UHF HOMOa-LUMOa gap: 14.864742 eV ------------------------------------------------- UHF HOMO b energy: -13.603939 eV UHF LUMO b energy: 1.260803 eV UHF HOMOb-LUMOb gap : 14.864742 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.234849 (exact) : 0.000000 : 0.998637 ------------------------------------------------- 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 1.01074270 0.05246394 -0.05892055 0.05597949 -0.04894127 2 -0.00495801 -0.00465426 -0.23603533 0.05429744 -0.00504775 3 -0.00767783 0.09782121 2.54699832 -0.44636508 0.18894691 4 -0.00266014 -0.05204715 -1.99255919 0.38908426 -0.07408691 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00000249 -0.01517662 0.01129380 -0.15723017 0.63687781 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00001095 0.05320185 -0.04059838 0.56524400 -2.30196204 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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energies --------------------------------------- 1 1 -0.49993554 2 0.04633365 3 0.24761370 4 0.35202321 5 0.46369767 6 0.47769482 7 0.47769482 8 0.54527617 9 0.54527617 10 0.60128732 11 1.12842976 12 1.22287609 13 1.78886544 14 1.82416819 15 1.82416819 16 1.89586702 17 1.89586702 18 1.96708578 19 2.06812718 20 2.06812718 21 2.06819543 22 2.06819543 23 2.07884221 24 2.11290331 25 2.11290331 26 2.11293678 27 2.11293678 28 2.12278406 29 3.05524889 30 3.13661485 31 4.39358351 32 4.42887787 33 4.42887787 34 4.48115452 35 4.48115452 36 4.56944984 37 6.05498165 38 6.05498165 39 6.05498281 40 6.05498281 41 6.05498350 42 6.05498350 43 6.05513480 44 6.08667993 45 6.08667993 46 6.08668004 47 6.08668004 48 6.08668048 49 6.08668048 50 6.08682730 51 8.12081162 52 8.12081162 53 8.12081851 54 8.12081851 55 8.12310637 56 8.16494729 57 8.16494729 58 8.16495269 59 8.16495269 60 8.16733405 61 9.63890908 62 9.68843379 63 9.69963493 64 9.69963493 65 9.70418104 66 9.74382463 67 9.74382463 68 9.78178481 69 22.28586142 70 22.59377119 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993554 2 0.04633365 3 0.24761370 4 0.35202321 5 0.46369767 6 0.47769482 7 0.47769482 8 0.54527617 9 0.54527617 10 0.60128732 11 1.12842976 12 1.22287609 13 1.78886544 14 1.82416819 15 1.82416819 16 1.89586702 17 1.89586702 18 1.96708578 19 2.06812718 20 2.06812718 21 2.06819543 22 2.06819543 23 2.07884221 24 2.11290331 25 2.11290331 26 2.11293678 27 2.11293678 28 2.12278406 29 3.05524889 30 3.13661485 31 4.39358351 32 4.42887787 33 4.42887787 34 4.48115452 35 4.48115452 36 4.56944984 37 6.05498165 38 6.05498165 39 6.05498281 40 6.05498281 41 6.05498350 42 6.05498350 43 6.05513480 44 6.08667993 45 6.08667993 46 6.08668004 47 6.08668004 48 6.08668048 49 6.08668048 50 6.08682730 51 8.12081162 52 8.12081162 53 8.12081851 54 8.12081851 55 8.12310637 56 8.16494729 57 8.16494729 58 8.16495269 59 8.16495269 60 8.16733405 61 9.63890908 62 9.68843379 63 9.69963493 64 9.69963493 65 9.70418104 66 9.74382463 67 9.74382463 68 9.78178481 69 22.28586142 70 22.59377119 Total CPU time for UHF = 1.414 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.575 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.385084 | 10.478665 | | 2 | 0.385435 | 10.488217 | | 3 | 0.476064 | 12.954369 | | 4 | 0.477548 | 12.994744 | | 5 | 0.584498 | 15.905009 | | 6 | 0.595917 | 16.215715 | | 7 | 0.595959 | 16.216868 | | 8 | 0.595959 | 16.216868 | | 9 | 0.602491 | 16.394617 | | 10 | 0.602491 | 16.394617 | | 11 | 0.731054 | 19.892990 | | 12 | 0.731856 | 19.914806 | | 13 | 0.895331 | 24.363195 | | 14 | 0.895331 | 24.363195 | | 15 | 0.895410 | 24.365359 | | 16 | 0.895410 | 24.365359 | | 17 | 0.906185 | 24.658542 | | 18 | 0.907345 | 24.690113 | | 19 | 1.228219 | 33.421547 | | 20 | 1.228235 | 33.421972 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.445182 0.198187 0.050926 3 -0.000000 -0.000000 -0.253511 0.064268 0.020397 4 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 1.224662 1.499796 0.584419 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 -1.173744 -0.639286 -0.000000 1.786362 0.717512 10 0.639286 -1.173744 -0.000000 1.786362 0.717512 11 -0.000000 0.000000 -0.267053 0.071317 0.034758 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.013531 -0.003885 0.000000 0.000198 0.000118 14 0.003885 0.013531 0.000000 0.000198 0.000118 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 0.098356 0.009674 0.005852 19 -0.000000 -0.000000 -0.007216 0.000052 0.000043 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.478665 eV f = 0.0000 = 0.2885 ------------------------------------------------------------- 1A -> 2A = 0.687466 1A -> 3A = 0.151132 1B -> 2B = 0.687466 1B -> 3B = -0.151132 ------------------------------------------------------------- Excitation n. 2: 10.488217 eV f = 0.0509 = 0.3043 ------------------------------------------------------------- 1A -> 2A = -0.689347 1A -> 3A = -0.134538 1B -> 2B = 0.689347 1B -> 3B = -0.134538 ------------------------------------------------------------- Excitation n. 3: 12.954369 eV f = 0.0204 = 0.9370 ------------------------------------------------------------- 1A -> 2A = 0.125936 1A -> 3A = -0.687605 1B -> 2B = -0.125936 1B -> 3B = -0.687605 ------------------------------------------------------------- Excitation n. 4: 12.994744 eV f = 0.0000 = 0.9364 ------------------------------------------------------------- 1A -> 2A = 0.145500 1A -> 3A = -0.684996 1B -> 2B = 0.145500 1B -> 3B = 0.684996 ------------------------------------------------------------- Excitation n. 5: 15.905009 eV f = 0.5844 = 0.9201 ------------------------------------------------------------- 1A -> 4A = -0.410691 1A -> 5A = 0.519346 1A -> 10A = -0.222412 1B -> 4B = 0.410691 1B -> 5B = -0.519346 1B -> 10B = -0.222412 ------------------------------------------------------------- Excitation n. 6: 16.215715 eV f = 0.0000 = 0.9096 ------------------------------------------------------------- 1A -> 4A = -0.423182 1A -> 5A = 0.512406 1A -> 10A = -0.223640 1B -> 4B = -0.423182 1B -> 5B = 0.512406 1B -> 10B = 0.223640 ------------------------------------------------------------- Excitation n. 7: 16.216868 eV f = 0.0000 = 1.0018 ------------------------------------------------------------- 1A -> 6A = 0.324746 1A -> 7A = 0.624880 1B -> 6B = 0.690931 1B -> 7B = -0.136194 ------------------------------------------------------------- Excitation n. 8: 16.216868 eV f = 0.0000 = 1.0018 ------------------------------------------------------------- 1A -> 6A = -0.624880 1A -> 7A = 0.324746 1B -> 6B = -0.136194 1B -> 7B = -0.690931 ------------------------------------------------------------- Excitation n. 9: 16.394617 eV f = 0.7175 = 0.9988 ------------------------------------------------------------- 1A -> 7A = -0.699758 1B -> 6B = 0.593835 1B -> 7B = -0.377764 ------------------------------------------------------------- Excitation n. 10: 16.394617 eV f = 0.7175 = 0.9988 ------------------------------------------------------------- 1A -> 6A = 0.699758 1B -> 6B = -0.377764 1B -> 7B = -0.593835 ------------------------------------------------------------- Excitation n. 11: 19.892990 eV f = 0.0348 = 0.8719 ------------------------------------------------------------- 1A -> 4A = -0.571683 1A -> 5A = -0.400666 1A -> 10A = 0.105428 1B -> 4B = 0.571683 1B -> 5B = 0.400666 1B -> 10B = 0.105428 ------------------------------------------------------------- Excitation n. 12: 19.914806 eV f = 0.0000 = 0.8730 ------------------------------------------------------------- 1A -> 4A = 0.562851 1A -> 5A = 0.411136 1A -> 10A = -0.112386 1B -> 4B = 0.562851 1B -> 5B = 0.411136 1B -> 10B = 0.112386 ------------------------------------------------------------- Excitation n. 13: 24.363195 eV f = 0.0001 = 1.0012 ------------------------------------------------------------- 1A -> 8A = -0.704021 1B -> 8B = -0.687816 1B -> 9B = -0.153270 ------------------------------------------------------------- Excitation n. 14: 24.363195 eV f = 0.0001 = 1.0012 ------------------------------------------------------------- 1A -> 9A = 0.704021 1B -> 8B = -0.153270 1B -> 9B = 0.687816 ------------------------------------------------------------- Excitation n. 15: 24.365359 eV f = 0.0000 = 0.9983 ------------------------------------------------------------- 1A -> 8A = -0.697895 1A -> 9A = 0.100645 1B -> 8B = 0.704741 ------------------------------------------------------------- Excitation n. 16: 24.365359 eV f = 0.0000 = 0.9983 ------------------------------------------------------------- 1A -> 8A = -0.100645 1A -> 9A = -0.697895 1B -> 9B = 0.704741 ------------------------------------------------------------- Excitation n. 17: 24.658542 eV f = 0.0000 = 1.0078 ------------------------------------------------------------- 1A -> 5A = -0.243172 1A -> 10A = -0.659109 1B -> 5B = -0.243172 1B -> 10B = 0.659109 ------------------------------------------------------------- Excitation n. 18: 24.690113 eV f = 0.0059 = 0.9799 ------------------------------------------------------------- 1A -> 5A = -0.238689 1A -> 10A = -0.660723 1B -> 5B = 0.238689 1B -> 10B = -0.660723 ------------------------------------------------------------- Excitation n. 19: 33.421547 eV f = 0.0000 = 1.0005 ------------------------------------------------------------- 1A -> 11A = 0.702764 1B -> 11B = -0.702764 ------------------------------------------------------------- Excitation n. 20: 33.421972 eV f = 0.0000 = 0.9998 ------------------------------------------------------------- 1A -> 11A = -0.702728 1B -> 11B = -0.702728 Thomas-Reiche-Kuhn sum rule = 2.131653 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.832 seconds