210 significant shell pairs computed in 0.000152 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 4.275823 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 5.7636646826 ------------------ Nuclear repulsion energy = 0.1735007248 ------------------ 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 = 0.980 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8141290197 | -0.4033261731 | 1.000000 | | 2 | -0.8716794129 | -0.4081869803 | 0.075347 | | 3 | -0.9485816396 | -0.5017961307 | 0.075561 | | 4 | -0.9900394945 | -0.5753682584 | 0.035559 | | 5 | -0.9985118090 | -0.6052161383 | 0.012753 | | 6 | -0.9997955218 | -0.6167091263 | 0.004694 | | 7 | -0.9999835820 | -0.6213065773 | 0.001967 | | 8 | -1.0000116954 | -0.6231734605 | 0.000812 | | 9 | -1.0000159990 | -0.6239328696 | 0.000333 | | 10 | -1.0000166695 | -0.6242411360 | 0.000136 | | 11 | -1.0000167752 | -0.6243659381 | 0.000055 | | 12 | -1.0000167920 | -0.6244163459 | 0.000022 | | 13 | -1.0000167947 | -0.6244366673 | 0.000009 | | 14 | -1.0000167951 | -0.6244448477 | 0.000004 | | 15 | -1.0000167952 | -0.6244481370 | 0.000001 | | 16 | -1.0000167952 | -0.6244494584 | 0.000001 | | 17 | -1.0000167952 | -0.6244499890 | 0.000000 | | 18 | -1.0000167952 | -0.6244502019 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3472059183 au One-electron a energy: -0.6736029592 au One-electron b energy: -0.6736029592 au Kinetic energy: 0.9986998169 au Kinetic a energy: 0.4993499085 au Kinetic b energy: 0.4993499085 au Potential energy: -2.3459057352 au Potential a energy: -1.1729528676 au Potential b energy: -1.1729528676 au ------------------------------------------------- Two-electron energy: 0.1736883983 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1736883983 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7981386002 au Hartree aa energy: 0.3122251009 au Hartree ab energy: 0.1736883983 au Hartree bb energy: 0.3122251009 au Exchange energy: -0.6244502019 au Exchange a energy: -0.3122251009 au Exchange b energy: -0.3122251009 au ------------------------------------------------- Electronic energy: -1.1735175200 au Nuclear repulsion: 0.1735007248 au UHF energy: -1.0000167952 au ------------------------------------------------- UHF HOMO a energy: -13.603368 eV UHF LUMO a energy: 1.301487 eV UHF HOMOa-LUMOa gap: 14.904855 eV ------------------------------------------------- UHF HOMO b energy: -13.603368 eV UHF LUMO b energy: 1.301487 eV UHF HOMOb-LUMOb gap : 14.904855 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.232052 (exact) : 0.000000 : 0.995514 ------------------------------------------------- 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 1.01023820 0.07583928 -0.07903196 -0.01193272 0.14055509 2 -0.00495565 -0.00482152 -0.24498289 -0.02361458 0.04241844 3 -0.00752427 0.09282872 2.63545260 0.16124929 -0.34470082 4 -0.00249099 -0.01252919 -2.06624095 -0.29022088 0.06414823 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00017814 -0.00609221 0.04089619 0.05045580 -0.58405822 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00064326 0.01834010 -0.14713358 -0.17468282 2.11343765 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00028297 -0.02244311 0.07559067 0.13599138 -1.16698041 14 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00070987 -0.00172092 -0.02428470 0.00203737 0.00760684 20 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00093945 -0.00953932 -0.27749244 -0.01851780 0.03353604 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335 29 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0.00000000 0.00000000 41 0.02043640 0.32404578 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 0.81979369 -0.06337841 -0.01132305 43 2.04145058 -0.12874692 0.00000000 0.00000000 0.00000000 44 -0.12874692 -2.04145058 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -4.83316531 0.23018700 0.03494475 46 -0.16346982 0.01030945 0.00000000 0.00000000 0.00000000 47 0.01030945 0.16346982 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.45414649 -0.02888116 0.01598439 49 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00733823 0.00046280 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366 53 0.00046280 0.00733823 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.03744778 3.52693468 -3.49491240 55 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00610866 -0.00038525 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765 59 -0.00038525 -0.00610866 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.01976833 3.27532682 -3.29118192 61 -1.13085020 0.07131864 0.00000000 0.00000000 0.00000000 62 0.03189467 0.50573158 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038 64 -0.50573158 0.03189467 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.50731529 0.03199454 0.00000000 0.00000000 0.00000000 67 0.07131864 1.13085020 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038 69 0.03199454 0.50731529 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 2.63177574 -0.10594996 -0.01870502 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49991455 2 0.04782876 3 0.25274320 4 0.35784443 5 0.43056968 6 0.47421960 7 0.47421960 8 0.54876725 9 0.54876725 10 0.66010194 11 1.11827216 12 1.22564012 13 1.79308781 14 1.81887189 15 1.81887189 16 1.90078736 17 1.90078736 18 1.95500374 19 2.06807784 20 2.06807784 21 2.06930130 22 2.06930130 23 2.09430487 24 2.11281565 25 2.11281565 26 2.11384304 27 2.11384304 28 2.20129122 29 3.04614656 30 3.14931553 31 4.42423771 32 4.42423771 33 4.43656165 34 4.48764220 35 4.48764220 36 4.59592163 37 6.05488603 38 6.05488603 39 6.05488698 40 6.05488698 41 6.05492250 42 6.05492250 43 6.05626524 44 6.08655612 45 6.08655612 46 6.08655901 47 6.08655901 48 6.08658429 49 6.08658429 50 6.08789699 51 8.12067759 52 8.12067759 53 8.12078197 54 8.12078197 55 8.12612801 56 8.16477765 57 8.16477765 58 8.16497398 59 8.16497398 60 8.17766001 61 9.63257180 62 9.69845970 63 9.69845970 64 9.70769613 65 9.71957962 66 9.74574081 67 9.74574081 68 9.78923644 69 22.21404474 70 22.69018085 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49991455 2 0.04782876 3 0.25274320 4 0.35784443 5 0.43056968 6 0.47421960 7 0.47421960 8 0.54876725 9 0.54876725 10 0.66010194 11 1.11827216 12 1.22564012 13 1.79308781 14 1.81887189 15 1.81887189 16 1.90078736 17 1.90078736 18 1.95500374 19 2.06807784 20 2.06807784 21 2.06930130 22 2.06930130 23 2.09430487 24 2.11281565 25 2.11281565 26 2.11384304 27 2.11384304 28 2.20129122 29 3.04614656 30 3.14931553 31 4.42423771 32 4.42423771 33 4.43656165 34 4.48764220 35 4.48764220 36 4.59592163 37 6.05488603 38 6.05488603 39 6.05488698 40 6.05488698 41 6.05492250 42 6.05492250 43 6.05626524 44 6.08655612 45 6.08655612 46 6.08655901 47 6.08655901 48 6.08658429 49 6.08658429 50 6.08789699 51 8.12067759 52 8.12067759 53 8.12078197 54 8.12078197 55 8.12612801 56 8.16477765 57 8.16477765 58 8.16497398 59 8.16497398 60 8.17766001 61 9.63257180 62 9.69845970 63 9.69845970 64 9.70769613 65 9.71957962 66 9.74574081 67 9.74574081 68 9.78923644 69 22.21404474 70 22.69018085 Total CPU time for UHF = 1.404 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.002 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.368356 | 10.023474 | | 2 | 0.369469 | 10.053755 | | 3 | 0.476321 | 12.961368 | | 4 | 0.479788 | 13.055684 | | 5 | 0.584332 | 15.900489 | | 6 | 0.593637 | 16.153672 | | 7 | 0.593637 | 16.153672 | | 8 | 0.600229 | 16.333060 | | 9 | 0.603437 | 16.420370 | | 10 | 0.603437 | 16.420370 | | 11 | 0.708610 | 19.282257 | | 12 | 0.709521 | 19.307039 | | 13 | 0.877527 | 23.878719 | | 14 | 0.877527 | 23.878719 | | 15 | 0.877980 | 23.891042 | | 16 | 0.877980 | 23.891042 | | 17 | 0.924569 | 25.158802 | | 18 | 0.927549 | 25.239897 | | 19 | 1.221651 | 33.242818 | | 20 | 1.222196 | 33.257649 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.591642 0.350040 0.086219 3 -0.000000 -0.000000 -0.394905 0.155950 0.049521 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 -1.139845 1.299247 0.506128 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 -0.023612 -1.337433 -0.000000 1.789286 0.719815 10 1.337433 -0.023612 0.000000 1.789286 0.719815 11 -0.000000 0.000000 -0.153886 0.023681 0.011187 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.000587 0.000251 -0.000000 0.000000 0.000000 14 -0.000251 0.000587 -0.000000 0.000000 0.000000 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 0.207902 0.043223 0.026728 19 0.000000 0.000000 0.000165 0.000000 0.000000 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.023474 eV f = 0.0000 = 0.2525 ------------------------------------------------------------- 1A -> 2A = 0.690998 1A -> 3A = 0.119187 1B -> 2B = -0.690998 1B -> 3B = -0.119187 ------------------------------------------------------------- Excitation n. 2: 10.053755 eV f = 0.0862 = 0.2739 ------------------------------------------------------------- 1A -> 2A = -0.692715 1A -> 5A = -0.110145 1B -> 2B = -0.692715 1B -> 5B = -0.110145 ------------------------------------------------------------- Excitation n. 3: 12.961368 eV f = 0.0495 = 0.9719 ------------------------------------------------------------- 1A -> 3A = -0.692996 1A -> 5A = 0.101857 1B -> 3B = -0.692996 1B -> 5B = 0.101857 ------------------------------------------------------------- Excitation n. 4: 13.055684 eV f = 0.0000 = 0.9732 ------------------------------------------------------------- 1A -> 2A = -0.110592 1A -> 3A = 0.691254 1B -> 2B = 0.110592 1B -> 3B = -0.691254 ------------------------------------------------------------- Excitation n. 5: 15.900489 eV f = 0.5061 = 0.9322 ------------------------------------------------------------- 1A -> 2A = -0.110681 1A -> 4A = -0.315358 1A -> 5A = 0.581852 1A -> 10A = 0.203278 1B -> 2B = -0.110681 1B -> 4B = -0.315358 1B -> 5B = 0.581852 1B -> 10B = 0.203278 ------------------------------------------------------------- Excitation n. 6: 16.153672 eV f = 0.0000 = 1.0087 ------------------------------------------------------------- 1A -> 6A = 0.585131 1A -> 7A = 0.375862 1A -> 8A = 0.114642 1B -> 6B = -0.471245 1B -> 7B = -0.511447 1B -> 9B = 0.117895 ------------------------------------------------------------- Excitation n. 7: 16.153672 eV f = 0.0000 = 1.0087 ------------------------------------------------------------- 1A -> 6A = 0.375862 1A -> 7A = -0.585131 1A -> 9A = -0.114642 1B -> 6B = 0.511447 1B -> 7B = -0.471245 1B -> 8B = 0.117895 ------------------------------------------------------------- Excitation n. 8: 16.333060 eV f = 0.0000 = 0.8768 ------------------------------------------------------------- 1A -> 4A = -0.335967 1A -> 5A = 0.577006 1A -> 10A = 0.205385 1B -> 4B = 0.335967 1B -> 5B = -0.577006 1B -> 10B = -0.205385 ------------------------------------------------------------- Excitation n. 9: 16.420370 eV f = 0.7198 = 0.9934 ------------------------------------------------------------- 1A -> 6A = -0.496785 1A -> 7A = -0.483840 1A -> 8A = -0.131696 1B -> 6B = -0.562348 1B -> 7B = -0.405785 1B -> 9B = 0.118365 ------------------------------------------------------------- Excitation n. 10: 16.420370 eV f = 0.7198 = 0.9934 ------------------------------------------------------------- 1A -> 6A = -0.483840 1A -> 7A = 0.496785 1A -> 9A = 0.131696 1B -> 6B = 0.405785 1B -> 7B = -0.562348 1B -> 8B = 0.118365 ------------------------------------------------------------- Excitation n. 11: 19.282257 eV f = 0.0112 = 0.8854 ------------------------------------------------------------- 1A -> 4A = 0.629322 1A -> 5A = 0.315739 1B -> 4B = 0.629322 1B -> 5B = 0.315739 ------------------------------------------------------------- Excitation n. 12: 19.307039 eV f = 0.0000 = 0.8843 ------------------------------------------------------------- 1A -> 4A = 0.618415 1A -> 5A = 0.336325 1B -> 4B = -0.618415 1B -> 5B = -0.336325 ------------------------------------------------------------- Excitation n. 13: 23.878719 eV f = 0.0000 = 1.0065 ------------------------------------------------------------- 1A -> 7A = -0.125781 1A -> 8A = 0.382107 1A -> 9A = 0.579595 1B -> 6B = -0.115941 1B -> 8B = 0.693025 ------------------------------------------------------------- Excitation n. 14: 23.878719 eV f = 0.0000 = 1.0065 ------------------------------------------------------------- 1A -> 6A = -0.125781 1A -> 8A = 0.579595 1A -> 9A = -0.382107 1B -> 7B = -0.115941 1B -> 9B = -0.693025 ------------------------------------------------------------- Excitation n. 15: 23.891042 eV f = 0.0000 = 0.9914 ------------------------------------------------------------- 1A -> 7A = 0.111880 1A -> 8A = -0.336286 1A -> 9A = -0.609633 1B -> 6B = -0.101347 1B -> 8B = 0.689674 ------------------------------------------------------------- Excitation n. 16: 23.891042 eV f = 0.0000 = 0.9914 ------------------------------------------------------------- 1A -> 6A = -0.111880 1A -> 8A = 0.609633 1A -> 9A = -0.336286 1B -> 7B = 0.101347 1B -> 9B = 0.689674 ------------------------------------------------------------- Excitation n. 17: 25.158802 eV f = 0.0000 = 1.0338 ------------------------------------------------------------- 1A -> 5A = -0.198962 1A -> 10A = 0.672940 1B -> 5B = 0.198962 1B -> 10B = -0.672940 ------------------------------------------------------------- Excitation n. 18: 25.239897 eV f = 0.0267 = 0.9505 ------------------------------------------------------------- 1A -> 5A = 0.196860 1A -> 10A = -0.673863 1B -> 5B = 0.196860 1B -> 10B = -0.673863 ------------------------------------------------------------- Excitation n. 19: 33.242818 eV f = 0.0000 = 1.0094 ------------------------------------------------------------- 1A -> 11A = 0.692770 1A -> 12A = -0.122209 1B -> 11B = 0.692770 1B -> 12B = -0.122209 ------------------------------------------------------------- Excitation n. 20: 33.257649 eV f = 0.0000 = 0.9915 ------------------------------------------------------------- 1A -> 11A = 0.691805 1A -> 12A = -0.127556 1B -> 11B = -0.691805 1B -> 12B = 0.127556 Thomas-Reiche-Kuhn sum rule = 2.119413 Total CPU time for CIS = 0.010 seconds Total CPU time for QuAcK = 18.398 seconds