From 5ffb54703c4a1ba0bb406dee84d05ab98f91df8a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Tue, 19 Jan 2021 14:22:38 +0100 Subject: [PATCH] H2 CIS output --- output/H2/CIS/h2_cis_quack_1.out | 2586 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_10.out | 2611 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_11.out | 2623 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_12.out | 2648 +++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_13.out | 2690 +++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_14.out | 2778 ++++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_15.out | 3345 +++++++++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_16.out | 2786 ++++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_17.out | 2689 +++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_18.out | 2643 +++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_19.out | 2631 +++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_2.out | 2580 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_20.out | 2625 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_21.out | 2619 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_22.out | 2616 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_23.out | 2620 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_24.out | 2611 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_25.out | 2622 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_26.out | 2622 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_27.out | 2623 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_28.out | 2617 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_29.out | 2616 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_3.out | 2578 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_30.out | 2615 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_31.out | 2604 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_32.out | 2619 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_33.out | 2622 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_34.out | 2614 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_35.out | 2613 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_36.out | 2616 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_37.out | 2616 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_38.out | 2615 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_39.out | 2615 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_4.out | 2586 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_40.out | 2615 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_41.out | 2588 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_42.out | 2606 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_43.out | 2600 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_44.out | 2606 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_45.out | 2603 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_46.out | 2613 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_47.out | 2609 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_48.out | 2613 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_49.out | 2611 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_5.out | 2583 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_50.out | 2609 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_51.out | 2609 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_52.out | 2608 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_53.out | 2608 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_54.out | 2594 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_55.out | 2588 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_56.out | 2584 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_57.out | 2588 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_58.out | 2590 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_59.out | 2586 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_6.out | 2587 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_60.out | 2588 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_61.out | 2588 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_62.out | 2594 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_63.out | 2592 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_64.out | 2586 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_65.out | 2594 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_66.out | 2590 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_67.out | 2594 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_68.out | 2587 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_69.out | 2587 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_7.out | 2589 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_70.out | 2587 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_71.out | 2585 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_8.out | 2602 ++++++++++++++++++++++ output/H2/CIS/h2_cis_quack_9.out | 2607 ++++++++++++++++++++++ 71 files changed, 186182 insertions(+) create mode 100644 output/H2/CIS/h2_cis_quack_1.out create mode 100644 output/H2/CIS/h2_cis_quack_10.out create mode 100644 output/H2/CIS/h2_cis_quack_11.out create mode 100644 output/H2/CIS/h2_cis_quack_12.out create mode 100644 output/H2/CIS/h2_cis_quack_13.out create mode 100644 output/H2/CIS/h2_cis_quack_14.out create mode 100644 output/H2/CIS/h2_cis_quack_15.out create mode 100644 output/H2/CIS/h2_cis_quack_16.out create mode 100644 output/H2/CIS/h2_cis_quack_17.out create mode 100644 output/H2/CIS/h2_cis_quack_18.out create mode 100644 output/H2/CIS/h2_cis_quack_19.out create mode 100644 output/H2/CIS/h2_cis_quack_2.out create mode 100644 output/H2/CIS/h2_cis_quack_20.out create mode 100644 output/H2/CIS/h2_cis_quack_21.out create mode 100644 output/H2/CIS/h2_cis_quack_22.out create mode 100644 output/H2/CIS/h2_cis_quack_23.out create mode 100644 output/H2/CIS/h2_cis_quack_24.out create mode 100644 output/H2/CIS/h2_cis_quack_25.out create mode 100644 output/H2/CIS/h2_cis_quack_26.out create mode 100644 output/H2/CIS/h2_cis_quack_27.out create mode 100644 output/H2/CIS/h2_cis_quack_28.out create mode 100644 output/H2/CIS/h2_cis_quack_29.out create mode 100644 output/H2/CIS/h2_cis_quack_3.out create mode 100644 output/H2/CIS/h2_cis_quack_30.out create mode 100644 output/H2/CIS/h2_cis_quack_31.out create mode 100644 output/H2/CIS/h2_cis_quack_32.out create mode 100644 output/H2/CIS/h2_cis_quack_33.out create mode 100644 output/H2/CIS/h2_cis_quack_34.out create mode 100644 output/H2/CIS/h2_cis_quack_35.out create mode 100644 output/H2/CIS/h2_cis_quack_36.out create mode 100644 output/H2/CIS/h2_cis_quack_37.out create mode 100644 output/H2/CIS/h2_cis_quack_38.out create mode 100644 output/H2/CIS/h2_cis_quack_39.out create mode 100644 output/H2/CIS/h2_cis_quack_4.out create mode 100644 output/H2/CIS/h2_cis_quack_40.out create mode 100644 output/H2/CIS/h2_cis_quack_41.out create mode 100644 output/H2/CIS/h2_cis_quack_42.out create mode 100644 output/H2/CIS/h2_cis_quack_43.out create mode 100644 output/H2/CIS/h2_cis_quack_44.out create mode 100644 output/H2/CIS/h2_cis_quack_45.out create mode 100644 output/H2/CIS/h2_cis_quack_46.out create mode 100644 output/H2/CIS/h2_cis_quack_47.out create mode 100644 output/H2/CIS/h2_cis_quack_48.out create mode 100644 output/H2/CIS/h2_cis_quack_49.out create mode 100644 output/H2/CIS/h2_cis_quack_5.out create mode 100644 output/H2/CIS/h2_cis_quack_50.out create mode 100644 output/H2/CIS/h2_cis_quack_51.out create mode 100644 output/H2/CIS/h2_cis_quack_52.out create mode 100644 output/H2/CIS/h2_cis_quack_53.out create mode 100644 output/H2/CIS/h2_cis_quack_54.out create mode 100644 output/H2/CIS/h2_cis_quack_55.out create mode 100644 output/H2/CIS/h2_cis_quack_56.out create mode 100644 output/H2/CIS/h2_cis_quack_57.out create mode 100644 output/H2/CIS/h2_cis_quack_58.out create mode 100644 output/H2/CIS/h2_cis_quack_59.out create mode 100644 output/H2/CIS/h2_cis_quack_6.out create mode 100644 output/H2/CIS/h2_cis_quack_60.out create mode 100644 output/H2/CIS/h2_cis_quack_61.out create mode 100644 output/H2/CIS/h2_cis_quack_62.out create mode 100644 output/H2/CIS/h2_cis_quack_63.out create mode 100644 output/H2/CIS/h2_cis_quack_64.out create mode 100644 output/H2/CIS/h2_cis_quack_65.out create mode 100644 output/H2/CIS/h2_cis_quack_66.out create mode 100644 output/H2/CIS/h2_cis_quack_67.out create mode 100644 output/H2/CIS/h2_cis_quack_68.out create mode 100644 output/H2/CIS/h2_cis_quack_69.out create mode 100644 output/H2/CIS/h2_cis_quack_7.out create mode 100644 output/H2/CIS/h2_cis_quack_70.out create mode 100644 output/H2/CIS/h2_cis_quack_71.out create mode 100644 output/H2/CIS/h2_cis_quack_8.out create mode 100644 output/H2/CIS/h2_cis_quack_9.out diff --git a/output/H2/CIS/h2_cis_quack_1.out b/output/H2/CIS/h2_cis_quack_1.out new file mode 100644 index 0000000..6156434 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_1.out @@ -0,0 +1,2586 @@ +210 significant shell pairs computed in 0.000112 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.442137 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 0.9448630627 + + ------------------ + Nuclear repulsion energy = 1.0583544214 + ------------------ + + 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 = 1.135 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9836700835 | -0.9030820107 | 1.000000 | + | 2 | -1.0598667387 | -0.7821407122 | 0.031283 | + | 3 | -1.0636074280 | -0.7629942593 | 0.014394 | + | 4 | -1.0643455474 | -0.7596543172 | 0.007989 | + | 5 | -1.0645818111 | -0.7589947596 | 0.004601 | + | 6 | -1.0646628851 | -0.7588483627 | 0.002687 | + | 7 | -1.0646909967 | -0.7588127272 | 0.001578 | + | 8 | -1.0647007622 | -0.7588034228 | 0.000929 | + | 9 | -1.0647041558 | -0.7588008558 | 0.000547 | + | 10 | -1.0647053352 | -0.7588001148 | 0.000322 | + | 11 | -1.0647057451 | -0.7587998926 | 0.000190 | + | 12 | -1.0647058876 | -0.7587998238 | 0.000112 | + | 13 | -1.0647059371 | -0.7587998019 | 0.000066 | + | 14 | -1.0647059543 | -0.7587997947 | 0.000039 | + | 15 | -1.0647059603 | -0.7587997924 | 0.000023 | + | 16 | -1.0647059624 | -0.7587997916 | 0.000014 | + | 17 | -1.0647059631 | -0.7587997913 | 0.000008 | + | 18 | -1.0647059633 | -0.7587997912 | 0.000005 | + | 19 | -1.0647059634 | -0.7587997912 | 0.000003 | + | 20 | -1.0647059635 | -0.7587997912 | 0.000002 | + | 21 | -1.0647059635 | -0.7587997912 | 0.000001 | + | 22 | -1.0647059635 | -0.7587997912 | 0.000001 | + | 23 | -1.0647059635 | -0.7587997912 | 0.000000 | + | 24 | -1.0647059635 | -0.7587997912 | 0.000000 | + | 25 | -1.0647059635 | -0.7587997912 | 0.000000 | + | 26 | -1.0647059635 | -0.7587997912 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.8818601761 au + One-electron a energy: -1.4409300880 au + One-electron b energy: -1.4409300880 au + Kinetic energy: 1.4560447098 au + Kinetic a energy: 0.7280223549 au + Kinetic b energy: 0.7280223549 au + Potential energy: -4.3379048858 au + Potential a energy: -2.1689524429 au + Potential b energy: -2.1689524429 au + ------------------------------------------------- + Two-electron energy: 0.7587997912 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.7587997912 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.5175995824 au + Hartree aa energy: 0.3793998956 au + Hartree ab energy: 0.7587997912 au + Hartree bb energy: 0.3793998956 au + Exchange energy: -0.7587997912 au + Exchange a energy: -0.3793998956 au + Exchange b energy: -0.3793998956 au + ------------------------------------------------- + Electronic energy: -2.1230603849 au + Nuclear repulsion: 1.0583544214 au + UHF energy: -1.0647059635 au + ------------------------------------------------- + UHF HOMO a energy: -18.561711 eV + UHF LUMO a energy: 4.474114 eV + UHF HOMOa-LUMOa gap: 23.035825 eV + ------------------------------------------------- + UHF HOMO b energy: -18.561711 eV + UHF LUMO b energy: 4.474114 eV + UHF HOMOb-LUMOb gap : 23.035825 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 1.02978501 -0.27082979 -0.03618255 0.00000000 0.00000000 + 2 -0.05879571 0.39035418 -0.01808022 0.00000000 0.00000000 + 3 -0.27466760 4.64165644 -1.38545759 0.00000000 0.00000000 + 4 -0.24203975 -4.55071976 1.08466136 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.10517173 0.43458006 + 6 0.00000000 0.00000000 0.00000000 0.43458006 0.10517173 + 7 0.01330926 0.05168823 0.04434266 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490901 + 9 0.00000000 0.00000000 0.00000000 -1.56490901 -0.37872005 + 10 -0.01146888 0.15878628 -0.10906220 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 -0.18868802 0.77967771 + 12 0.00000000 0.00000000 0.00000000 0.77967771 0.18868802 + 13 0.01030052 0.86007539 0.17668472 0.00000000 0.00000000 + 14 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 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1.07316751 + 12 1.52450226 + 13 1.71503177 + 14 1.71503177 + 15 2.00060809 + 16 2.00060809 + 17 2.15109842 + 18 2.21746418 + 19 2.21746418 + 20 2.55785715 + 21 2.55785715 + 22 2.62039363 + 23 2.62039363 + 24 2.77511188 + 25 2.84568054 + 26 3.30704845 + 27 3.77553136 + 28 3.85513617 + 29 3.85513617 + 30 4.19105477 + 31 4.19105477 + 32 5.10301552 + 33 5.62915125 + 34 5.76596532 + 35 5.76596532 + 36 5.77709625 + 37 5.77709625 + 38 6.87086621 + 39 6.87086621 + 40 6.90574840 + 41 6.90574840 + 42 6.99777558 + 43 7.12083802 + 44 7.12083802 + 45 7.18143462 + 46 7.18143462 + 47 7.27560401 + 48 7.45130970 + 49 7.45130970 + 50 7.89437530 + 51 7.89437530 + 52 8.90170851 + 53 8.93552211 + 54 9.18249457 + 55 9.18249457 + 56 9.66164553 + 57 10.15119295 + 58 10.15119295 + 59 10.77474813 + 60 10.77474813 + 61 11.30542223 + 62 11.38524574 + 63 11.38524574 + 64 13.63025898 + 65 13.85132950 + 66 15.22384081 + 67 15.22384081 + 68 18.34049240 + 69 27.56147608 + 70 34.44247514 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.68213030 + 2 0.16442065 + 3 0.19609012 + 4 0.47912633 + 5 0.47912633 + 6 0.56023110 + 7 0.78414867 + 8 0.79202693 + 9 0.79202693 + 10 0.99857209 + 11 1.07316751 + 12 1.52450226 + 13 1.71503177 + 14 1.71503177 + 15 2.00060809 + 16 2.00060809 + 17 2.15109842 + 18 2.21746418 + 19 2.21746418 + 20 2.55785715 + 21 2.55785715 + 22 2.62039363 + 23 2.62039363 + 24 2.77511188 + 25 2.84568054 + 26 3.30704845 + 27 3.77553136 + 28 3.85513617 + 29 3.85513617 + 30 4.19105477 + 31 4.19105477 + 32 5.10301552 + 33 5.62915125 + 34 5.76596532 + 35 5.76596532 + 36 5.77709625 + 37 5.77709625 + 38 6.87086621 + 39 6.87086621 + 40 6.90574840 + 41 6.90574840 + 42 6.99777558 + 43 7.12083802 + 44 7.12083802 + 45 7.18143462 + 46 7.18143462 + 47 7.27560401 + 48 7.45130970 + 49 7.45130970 + 50 7.89437530 + 51 7.89437530 + 52 8.90170851 + 53 8.93552211 + 54 9.18249457 + 55 9.18249457 + 56 9.66164553 + 57 10.15119295 + 58 10.15119295 + 59 10.77474813 + 60 10.77474813 + 61 11.30542223 + 62 11.38524574 + 63 11.38524574 + 64 13.63025898 + 65 13.85132950 + 66 15.22384081 + 67 15.22384081 + 68 18.34049240 + 69 27.56147608 + 70 34.44247514 + + Total CPU time for UHF = 1.992 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.044 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.511351 | 13.914561 | + | 2 | 0.552753 | 15.041180 | + | 3 | 0.585847 | 15.941707 | + | 4 | 0.639362 | 17.397921 | + | 5 | 0.693680 | 18.875983 | + | 6 | 0.693680 | 18.875983 | + | 7 | 0.811519 | 22.082550 | + | 8 | 0.811519 | 22.082550 | + | 9 | 0.826623 | 22.493562 | + | 10 | 0.940630 | 25.595847 | + | 11 | 1.075888 | 29.276410 | + | 12 | 1.092035 | 29.715792 | + | 13 | 1.092035 | 29.715792 | + | 14 | 1.118651 | 30.440044 | + | 15 | 1.118651 | 30.440044 | + | 16 | 1.124087 | 30.587968 | + | 17 | 1.224649 | 33.324385 | + | 18 | 1.341330 | 36.499440 | + | 19 | 1.404464 | 38.217416 | + | 20 | 1.431265 | 38.946701 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.000001 0.000000 0.000000 + 3 0.000000 0.000000 -0.937347 0.878620 0.343158 + 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 -0.958570 -0.466422 0.000000 1.136405 0.614809 + 8 -0.466422 0.958570 0.000000 1.136405 0.614809 + 9 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 10 -0.000000 0.000000 -0.703579 0.495024 0.310423 + 11 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 -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 -0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 -0.160068 0.025622 0.024448 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 13.914561 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.649540 + 1A -> 6A = 0.271524 + 1B -> 2B = 0.649540 + 1B -> 6B = 0.271524 + + ------------------------------------------------------------- + Excitation n. 2: 15.041180 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.693061 + 1A -> 10A = -0.112899 + 1B -> 3B = 0.693061 + 1B -> 10B = -0.112899 + + ------------------------------------------------------------- + Excitation n. 3: 15.941707 eV f = 0.3432 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.700126 + 1B -> 2B = -0.700126 + + ------------------------------------------------------------- + Excitation n. 4: 17.397921 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706543 + 1B -> 3B = 0.706543 + + ------------------------------------------------------------- + Excitation n. 5: 18.875983 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.657100 + 1A -> 5A = -0.247591 + 1B -> 4B = -0.649628 + 1B -> 5B = -0.266578 + + ------------------------------------------------------------- + Excitation n. 6: 18.875983 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.247591 + 1A -> 5A = -0.657100 + 1B -> 4B = 0.266578 + 1B -> 5B = -0.649628 + + ------------------------------------------------------------- + Excitation n. 7: 22.082550 eV f = 0.6148 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.151090 + 1A -> 5A = -0.690518 + 1B -> 4B = 0.130964 + 1B -> 5B = 0.694616 + + ------------------------------------------------------------- + Excitation n. 8: 22.082550 eV f = 0.6148 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.690518 + 1A -> 5A = -0.151090 + 1B -> 4B = -0.694616 + 1B -> 5B = 0.130964 + + ------------------------------------------------------------- + Excitation n. 9: 22.493562 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.279313 + 1A -> 6A = -0.635672 + 1A -> 12A = -0.113243 + 1B -> 2B = 0.279313 + 1B -> 6B = -0.635672 + 1B -> 12B = -0.113243 + + ------------------------------------------------------------- + Excitation n. 10: 25.595847 eV f = 0.3104 = -.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.699114 + 1B -> 6B = -0.699114 + + ------------------------------------------------------------- + Excitation n. 11: 29.276410 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.696488 + 1B -> 7B = -0.696488 + + ------------------------------------------------------------- + Excitation n. 12: 29.715792 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.697777 + 1A -> 9A = -0.104649 + 1B -> 8B = -0.683166 + 1B -> 9B = -0.176432 + + ------------------------------------------------------------- + Excitation n. 13: 29.715792 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.104649 + 1A -> 9A = 0.697777 + 1B -> 8B = 0.176432 + 1B -> 9B = -0.683166 + + ------------------------------------------------------------- + Excitation n. 14: 30.440044 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.685194 + 1A -> 9A = -0.171989 + 1B -> 8B = 0.697907 + 1B -> 9B = 0.109531 + + ------------------------------------------------------------- + Excitation n. 15: 30.440044 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.171989 + 1A -> 9A = -0.685194 + 1B -> 8B = 0.109531 + 1B -> 9B = -0.697907 + + ------------------------------------------------------------- + Excitation n. 16: 30.587968 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.699897 + 1B -> 7B = 0.699897 + + ------------------------------------------------------------- + Excitation n. 17: 33.324385 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.106985 + 1A -> 10A = 0.692823 + 1B -> 3B = 0.106985 + 1B -> 10B = 0.692823 + + ------------------------------------------------------------- + Excitation n. 18: 36.499440 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.699999 + 1B -> 10B = 0.699999 + + ------------------------------------------------------------- + Excitation n. 19: 38.217416 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.692101 + 1A -> 12A = 0.101230 + 1B -> 11B = 0.692101 + 1B -> 12B = 0.101230 + + ------------------------------------------------------------- + Excitation n. 20: 38.946701 eV f = 0.0244 = -.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.706178 + 1B -> 11B = -0.706178 + +Thomas-Reiche-Kuhn sum rule = 1.907647 + + Total CPU time for CIS = 0.010 seconds + + Total CPU time for QuAcK = 18.183 seconds + diff --git a/output/H2/CIS/h2_cis_quack_10.out b/output/H2/CIS/h2_cis_quack_10.out new file mode 100644 index 0000000..0325a22 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_10.out @@ -0,0 +1,2611 @@ +210 significant shell pairs computed in 0.000104 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.559209 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 1.7952398192 + + ------------------ + Nuclear repulsion energy = 0.5570286428 + ------------------ + + 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 = 1.232 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0578505296 | -0.7000229403 | 1.000000 | + | 2 | -1.1074586429 | -0.6158737459 | 0.023458 | + | 3 | -1.1098478030 | -0.5989268991 | 0.009883 | + | 4 | -1.1103412682 | -0.5949822233 | 0.007165 | + | 5 | -1.1106275039 | -0.5937799155 | 0.005776 | + | 6 | -1.1108208736 | -0.5932649986 | 0.004796 | + | 7 | -1.1109535706 | -0.5929788023 | 0.003982 | + | 8 | -1.1110449188 | -0.5927972052 | 0.003306 | + | 9 | -1.1111078970 | -0.5926756199 | 0.002747 | + | 10 | -1.1111513584 | -0.5925925616 | 0.002282 | + | 11 | -1.1111813712 | -0.5925353980 | 0.001897 | + | 12 | -1.1112021063 | -0.5924959449 | 0.001577 | + | 13 | -1.1112164364 | -0.5924686850 | 0.001311 | + | 14 | -1.1112263421 | -0.5924498411 | 0.001090 | + | 15 | -1.1112331905 | -0.5924368123 | 0.000906 | + | 16 | -1.1112379256 | -0.5924278031 | 0.000754 | + | 17 | -1.1112411998 | -0.5924215731 | 0.000627 | + | 18 | -1.1112434640 | -0.5924172647 | 0.000521 | + | 19 | -1.1112450298 | -0.5924142852 | 0.000433 | + | 20 | -1.1112461126 | -0.5924122247 | 0.000360 | + | 21 | -1.1112468615 | -0.5924107997 | 0.000300 | + | 22 | -1.1112473793 | -0.5924098142 | 0.000249 | + | 23 | -1.1112477375 | -0.5924091326 | 0.000207 | + | 24 | -1.1112479852 | -0.5924086612 | 0.000172 | + | 25 | -1.1112481565 | -0.5924083352 | 0.000143 | + | 26 | -1.1112482750 | -0.5924081098 | 0.000119 | + | 27 | -1.1112483569 | -0.5924079539 | 0.000099 | + | 28 | -1.1112484136 | -0.5924078460 | 0.000082 | + | 29 | -1.1112484527 | -0.5924077715 | 0.000069 | + | 30 | -1.1112484798 | -0.5924077199 | 0.000057 | + | 31 | -1.1112484986 | -0.5924076842 | 0.000047 | + | 32 | -1.1112485116 | -0.5924076595 | 0.000039 | + | 33 | -1.1112485205 | -0.5924076425 | 0.000033 | + | 34 | -1.1112485267 | -0.5924076307 | 0.000027 | + | 35 | -1.1112485310 | -0.5924076225 | 0.000023 | + | 36 | -1.1112485340 | -0.5924076169 | 0.000019 | + | 37 | -1.1112485360 | -0.5924076130 | 0.000016 | + | 38 | -1.1112485374 | -0.5924076103 | 0.000013 | + | 39 | -1.1112485384 | -0.5924076084 | 0.000011 | + | 40 | -1.1112485391 | -0.5924076071 | 0.000009 | + | 41 | -1.1112485396 | -0.5924076062 | 0.000008 | + | 42 | -1.1112485399 | -0.5924076056 | 0.000006 | + | 43 | -1.1112485401 | -0.5924076052 | 0.000005 | + | 44 | -1.1112485403 | -0.5924076049 | 0.000004 | + | 45 | -1.1112485404 | -0.5924076047 | 0.000004 | + | 46 | -1.1112485405 | -0.5924076045 | 0.000003 | + | 47 | -1.1112485405 | -0.5924076044 | 0.000002 | + | 48 | -1.1112485405 | -0.5924076044 | 0.000002 | + | 49 | -1.1112485406 | -0.5924076043 | 0.000002 | + | 50 | -1.1112485406 | -0.5924076043 | 0.000001 | + | 51 | -1.1112485406 | -0.5924076043 | 0.000001 | + | 52 | -1.1112485406 | -0.5924076043 | 0.000001 | + | 53 | -1.1112485406 | -0.5924076042 | 0.000001 | + | 54 | -1.1112485406 | -0.5924076042 | 0.000001 | + | 55 | -1.1112485406 | -0.5924076042 | 0.000001 | + | 56 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 57 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 58 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 59 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 60 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 61 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 62 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 63 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 64 | -1.1112485406 | -0.5924076042 | 0.000000 | + | 65 | -1.1112485406 | -0.5924076042 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.2606847877 au + One-electron a energy: -1.1303423938 au + One-electron b energy: -1.1303423938 au + Kinetic energy: 0.9515750331 au + Kinetic a energy: 0.4757875166 au + Kinetic b energy: 0.4757875166 au + Potential energy: -3.2122598208 au + Potential a energy: -1.6061299104 au + Potential b energy: -1.6061299104 au + ------------------------------------------------- + Two-electron energy: 0.5924076042 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5924076042 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.1848152084 au + Hartree aa energy: 0.2962038021 au + Hartree ab energy: 0.5924076042 au + Hartree bb energy: 0.2962038021 au + Exchange energy: -0.5924076042 au + Exchange a energy: -0.2962038021 au + Exchange b energy: -0.2962038021 au + ------------------------------------------------- + Electronic energy: -1.6682771834 au + Nuclear repulsion: 0.5570286428 au + UHF energy: -1.1112485406 au + ------------------------------------------------- + UHF HOMO a energy: -14.637951 eV + UHF LUMO a energy: 3.185445 eV + UHF HOMOa-LUMOa gap: 17.823396 eV + ------------------------------------------------- + UHF HOMO b energy: -14.637951 eV + UHF LUMO b energy: 3.185445 eV + UHF HOMOb-LUMOb gap : 17.823396 eV + ------------------------------------------------- + S 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0.00000000 0.00000000 0.00000000 + 27 0.21016015 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922 + 29 -0.19411776 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -1.11578834 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.46993239 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 0.17157030 -1.36337865 0.20176245 1.03371922 + 34 1.20799997 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 2.08300184 -0.57667142 0.10545674 3.19841365 + 36 0.00000000 0.82771671 -1.52866027 54.71395792 60.55090934 + 37 0.00000000 -1.29196483 -3.00408091 -26.57440043 -29.10779099 + 38 0.00000000 -0.88945314 -0.58201837 -31.72180929 -39.50797834 + 39 0.00000000 -0.14496778 0.00082576 -15.55845925 -16.77322647 + 40 0.05214113 0.00000000 0.00000000 0.00000000 0.00000000 + 41 -0.05645021 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.68722409 -1.65881807 -0.39101095 1.71164118 + 43 -0.70223006 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.76026416 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 1.79841853 10.36850697 0.67946369 -4.76359374 + 46 0.22131807 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.23960836 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.48449436 1.95241409 -0.03604286 2.20421074 + 49 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.57878312 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.06075390 -0.31154215 3.53273087 3.85248801 + 53 0.62661525 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.14397849 -2.34229218 3.60530612 3.03117957 + 55 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.49564618 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.04426270 -0.66429181 3.19275699 3.94363935 + 59 0.53660766 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 1.22184744 -4.57665888 3.08381817 3.03737408 + 61 0.43406043 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -0.21016012 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922 + 64 0.19411773 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.11578831 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -0.46993231 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.17157018 -1.36337865 -0.20176244 1.03371922 + 69 -1.20799993 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -2.08300158 -0.57667143 -0.10545671 3.19841365 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.53793479 + 2 0.11706295 + 3 0.22171981 + 4 0.42381070 + 5 0.44747812 + 6 0.44747812 + 7 0.70869848 + 8 0.73354072 + 9 0.73354072 + 10 1.04147394 + 11 1.09203692 + 12 1.28472439 + 13 1.70749527 + 14 1.70749527 + 15 1.92032855 + 16 1.92032855 + 17 1.94388408 + 18 2.12838963 + 19 2.12838963 + 20 2.33214139 + 21 2.33214139 + 22 2.46040865 + 23 2.46040865 + 24 2.49374419 + 25 2.95414448 + 26 3.16821229 + 27 3.16821229 + 28 3.23366638 + 29 3.36617432 + 30 4.31502603 + 31 4.35509470 + 32 4.35509470 + 33 4.70917876 + 34 4.70917876 + 35 4.71606798 + 36 5.78276186 + 37 5.78276186 + 38 5.79160219 + 39 5.79160219 + 40 6.45671161 + 41 6.45671161 + 42 6.49465742 + 43 6.72831648 + 44 6.72831648 + 45 7.61314217 + 46 7.61314217 + 47 7.83931025 + 48 7.83931025 + 49 7.85783467 + 50 8.07963318 + 51 8.07963318 + 52 8.37969097 + 53 8.37969097 + 54 8.41213451 + 55 8.41213451 + 56 8.78471607 + 57 9.06689957 + 58 9.48823180 + 59 9.64855152 + 60 9.70199653 + 61 9.70199653 + 62 9.78284504 + 63 9.78284504 + 64 10.48495260 + 65 10.65000453 + 66 10.65000453 + 67 11.06588982 + 68 13.67499171 + 69 22.77191174 + 70 26.28100616 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.53793479 + 2 0.11706295 + 3 0.22171981 + 4 0.42381070 + 5 0.44747812 + 6 0.44747812 + 7 0.70869848 + 8 0.73354072 + 9 0.73354072 + 10 1.04147394 + 11 1.09203692 + 12 1.28472439 + 13 1.70749527 + 14 1.70749527 + 15 1.92032855 + 16 1.92032855 + 17 1.94388408 + 18 2.12838963 + 19 2.12838963 + 20 2.33214139 + 21 2.33214139 + 22 2.46040865 + 23 2.46040865 + 24 2.49374419 + 25 2.95414448 + 26 3.16821229 + 27 3.16821229 + 28 3.23366638 + 29 3.36617432 + 30 4.31502603 + 31 4.35509470 + 32 4.35509470 + 33 4.70917876 + 34 4.70917876 + 35 4.71606798 + 36 5.78276186 + 37 5.78276186 + 38 5.79160219 + 39 5.79160219 + 40 6.45671161 + 41 6.45671161 + 42 6.49465742 + 43 6.72831648 + 44 6.72831648 + 45 7.61314217 + 46 7.61314217 + 47 7.83931025 + 48 7.83931025 + 49 7.85783467 + 50 8.07963318 + 51 8.07963318 + 52 8.37969097 + 53 8.37969097 + 54 8.41213451 + 55 8.41213451 + 56 8.78471607 + 57 9.06689957 + 58 9.48823180 + 59 9.64855152 + 60 9.70199653 + 61 9.70199653 + 62 9.78284504 + 63 9.78284504 + 64 10.48495260 + 65 10.65000453 + 66 10.65000453 + 67 11.06588982 + 68 13.67499171 + 69 22.77191174 + 70 26.28100616 + + Total CPU time for UHF = 5.304 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.198 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.257001 | 6.993358 | + | 2 | 0.424234 | 11.544004 | + | 3 | 0.448661 | 12.208689 | + | 4 | 0.536321 | 14.594049 | + | 5 | 0.553907 | 15.072574 | + | 6 | 0.553907 | 15.072574 | + | 7 | 0.605013 | 16.463256 | + | 8 | 0.678820 | 18.471633 | + | 9 | 0.678820 | 18.471633 | + | 10 | 0.718540 | 19.552475 | + | 11 | 0.868786 | 23.640860 | + | 12 | 0.899993 | 24.490057 | + | 13 | 0.899993 | 24.490057 | + | 14 | 0.927406 | 25.235998 | + | 15 | 0.941392 | 25.616579 | + | 16 | 0.941392 | 25.616579 | + | 17 | 1.195505 | 32.531345 | + | 18 | 1.228386 | 33.426074 | + | 19 | 1.263076 | 34.370053 | + | 20 | 1.298802 | 35.342211 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.487884 2.213798 0.626113 + 3 0.000000 0.000000 -0.000003 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 0.223521 1.262570 -0.000000 1.644046 0.744008 + 9 -1.262570 0.223521 0.000000 1.644046 0.744008 + 10 0.000000 0.000000 0.665238 0.442542 0.211989 + 11 -0.000000 -0.000000 -0.000001 0.000000 0.000000 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 -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 0.000000 0.000000 0.000000 + 19 -0.000000 -0.000000 0.001407 0.000002 0.000002 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.993358 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.632611 + 1A -> 4A = -0.307988 + 1B -> 2B = 0.632611 + 1B -> 4B = -0.307988 + + ------------------------------------------------------------- + Excitation n. 2: 11.544004 eV f = 0.6261 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.705892 + 1B -> 2B = 0.705892 + + ------------------------------------------------------------- + Excitation n. 3: 12.208689 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.698387 + 1B -> 3B = -0.698387 + + ------------------------------------------------------------- + Excitation n. 4: 14.594049 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706855 + 1B -> 3B = 0.706855 + + ------------------------------------------------------------- + Excitation n. 5: 15.072574 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.625095 + 1A -> 6A = -0.324449 + 1B -> 5B = 0.633136 + 1B -> 6B = -0.308463 + + ------------------------------------------------------------- + Excitation n. 6: 15.072574 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.324449 + 1A -> 6A = 0.625095 + 1B -> 5B = 0.308463 + 1B -> 6B = 0.633136 + + ------------------------------------------------------------- + Excitation n. 7: 16.463256 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.315562 + 1A -> 4A = -0.623348 + 1B -> 2B = -0.315562 + 1B -> 4B = -0.623348 + + ------------------------------------------------------------- + Excitation n. 8: 18.471633 eV f = 0.7440 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.704161 + 1B -> 5B = 0.705546 + + ------------------------------------------------------------- + Excitation n. 9: 18.471633 eV f = 0.7440 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = -0.704161 + 1B -> 6B = 0.705546 + + ------------------------------------------------------------- + Excitation n. 10: 19.552475 eV f = 0.2120 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.705634 + 1B -> 4B = 0.705634 + + ------------------------------------------------------------- + Excitation n. 11: 23.640860 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701645 + 1B -> 7B = -0.701645 + + ------------------------------------------------------------- + Excitation n. 12: 24.490057 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.696707 + 1A -> 9A = 0.112272 + 1B -> 8B = -0.704780 + + ------------------------------------------------------------- + Excitation n. 13: 24.490057 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.112272 + 1A -> 9A = -0.696707 + 1B -> 9B = 0.704780 + + ------------------------------------------------------------- + Excitation n. 14: 25.235998 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.704807 + 1B -> 7B = -0.704807 + + ------------------------------------------------------------- + Excitation n. 15: 25.616579 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.704104 + 1B -> 8B = -0.693371 + 1B -> 9B = 0.136578 + + ------------------------------------------------------------- + Excitation n. 16: 25.616579 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.704104 + 1B -> 8B = -0.136578 + 1B -> 9B = -0.693371 + + ------------------------------------------------------------- + Excitation n. 17: 32.531345 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.699176 + 1B -> 11B = -0.699176 + + ------------------------------------------------------------- + Excitation n. 18: 33.426074 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.692955 + 1A -> 12A = 0.100453 + 1B -> 10B = -0.692955 + 1B -> 12B = -0.100453 + + ------------------------------------------------------------- + Excitation n. 19: 34.370053 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.706109 + 1B -> 10B = -0.706109 + + ------------------------------------------------------------- + Excitation n. 20: 35.342211 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.704828 + 1B -> 11B = -0.704828 + +Thomas-Reiche-Kuhn sum rule = 2.326119 + + Total CPU time for CIS = 0.007 seconds + + Total CPU time for QuAcK = 21.742 seconds + diff --git a/output/H2/CIS/h2_cis_quack_11.out b/output/H2/CIS/h2_cis_quack_11.out new file mode 100644 index 0000000..b3c6865 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_11.out @@ -0,0 +1,2623 @@ +210 significant shell pairs computed in 0.000116 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.718641 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 1.8897261255 + + ------------------ + Nuclear repulsion energy = 0.5291772107 + ------------------ + + 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 = 1.147 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0513816971 | -0.6833555104 | 1.000000 | + | 2 | -1.0989638762 | -0.6024116988 | 0.021860 | + | 3 | -1.1011792120 | -0.5858349764 | 0.008723 | + | 4 | -1.1015796615 | -0.5818994746 | 0.006444 | + | 5 | -1.1018166212 | -0.5806521025 | 0.005321 | + | 6 | -1.1019873494 | -0.5800794315 | 0.004538 | + | 7 | -1.1021127829 | -0.5797335567 | 0.003898 | + | 8 | -1.1022052945 | -0.5794956302 | 0.003351 | + | 9 | -1.1022736601 | -0.5793237316 | 0.002882 | + | 10 | -1.1023242523 | -0.5791973745 | 0.002480 | + | 11 | -1.1023617301 | -0.5791039209 | 0.002135 | + | 12 | -1.1023895140 | -0.5790346426 | 0.001839 | + | 13 | -1.1024101230 | -0.5789832364 | 0.001584 | + | 14 | -1.1024254164 | -0.5789450741 | 0.001365 | + | 15 | -1.1024367687 | -0.5789167365 | 0.001176 | + | 16 | -1.1024451974 | -0.5788956909 | 0.001013 | + | 17 | -1.1024514566 | -0.5788800593 | 0.000873 | + | 18 | -1.1024561053 | -0.5788684480 | 0.000752 | + | 19 | -1.1024595581 | -0.5788598225 | 0.000649 | + | 20 | -1.1024621229 | -0.5788534149 | 0.000559 | + | 21 | -1.1024640282 | -0.5788486546 | 0.000482 | + | 22 | -1.1024654437 | -0.5788451181 | 0.000415 | + | 23 | -1.1024664952 | -0.5788424907 | 0.000358 | + | 24 | -1.1024672764 | -0.5788405387 | 0.000308 | + | 25 | -1.1024678568 | -0.5788390885 | 0.000266 | + | 26 | -1.1024682879 | -0.5788380111 | 0.000229 | + | 27 | -1.1024686083 | -0.5788372106 | 0.000198 | + | 28 | -1.1024688463 | -0.5788366158 | 0.000170 | + | 29 | -1.1024690231 | -0.5788361740 | 0.000147 | + | 30 | -1.1024691545 | -0.5788358457 | 0.000127 | + | 31 | -1.1024692521 | -0.5788356018 | 0.000109 | + | 32 | -1.1024693246 | -0.5788354206 | 0.000094 | + | 33 | -1.1024693785 | -0.5788352859 | 0.000081 | + | 34 | -1.1024694185 | -0.5788351859 | 0.000070 | + | 35 | -1.1024694483 | -0.5788351116 | 0.000060 | + | 36 | -1.1024694704 | -0.5788350564 | 0.000052 | + | 37 | -1.1024694868 | -0.5788350154 | 0.000045 | + | 38 | -1.1024694990 | -0.5788349849 | 0.000039 | + | 39 | -1.1024695080 | -0.5788349622 | 0.000033 | + | 40 | -1.1024695148 | -0.5788349454 | 0.000029 | + | 41 | -1.1024695198 | -0.5788349329 | 0.000025 | + | 42 | -1.1024695235 | -0.5788349236 | 0.000021 | + | 43 | -1.1024695262 | -0.5788349167 | 0.000018 | + | 44 | -1.1024695283 | -0.5788349116 | 0.000016 | + | 45 | -1.1024695298 | -0.5788349078 | 0.000014 | + | 46 | -1.1024695310 | -0.5788349050 | 0.000012 | + | 47 | -1.1024695318 | -0.5788349029 | 0.000010 | + | 48 | -1.1024695324 | -0.5788349013 | 0.000009 | + | 49 | -1.1024695329 | -0.5788349001 | 0.000008 | + | 50 | -1.1024695332 | -0.5788348993 | 0.000006 | + | 51 | -1.1024695335 | -0.5788348986 | 0.000006 | + | 52 | -1.1024695337 | -0.5788348982 | 0.000005 | + | 53 | -1.1024695338 | -0.5788348978 | 0.000004 | + | 54 | -1.1024695339 | -0.5788348975 | 0.000004 | + | 55 | -1.1024695340 | -0.5788348973 | 0.000003 | + | 56 | -1.1024695341 | -0.5788348972 | 0.000003 | + | 57 | -1.1024695341 | -0.5788348971 | 0.000002 | + | 58 | -1.1024695341 | -0.5788348970 | 0.000002 | + | 59 | -1.1024695342 | -0.5788348970 | 0.000002 | + | 60 | -1.1024695342 | -0.5788348969 | 0.000001 | + | 61 | -1.1024695342 | -0.5788348969 | 0.000001 | + | 62 | -1.1024695342 | -0.5788348969 | 0.000001 | + | 63 | -1.1024695342 | -0.5788348968 | 0.000001 | + | 64 | -1.1024695342 | -0.5788348968 | 0.000001 | + | 65 | -1.1024695342 | -0.5788348968 | 0.000001 | + | 66 | -1.1024695342 | -0.5788348968 | 0.000001 | + | 67 | -1.1024695342 | -0.5788348968 | 0.000001 | + | 68 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 69 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 70 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 71 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 72 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 73 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 74 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 75 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 76 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 77 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 78 | -1.1024695342 | -0.5788348968 | 0.000000 | + | 79 | -1.1024695342 | -0.5788348968 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.2104816417 au + One-electron a energy: -1.1052408208 au + One-electron b energy: -1.1052408208 au + Kinetic energy: 0.9200216688 au + Kinetic a energy: 0.4600108344 au + Kinetic b energy: 0.4600108344 au + Potential energy: -3.1305033104 au + Potential a energy: -1.5652516552 au + Potential b energy: -1.5652516552 au + ------------------------------------------------- + Two-electron energy: 0.5788348968 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5788348968 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.1576697936 au + Hartree aa energy: 0.2894174484 au + Hartree ab energy: 0.5788348968 au + Hartree bb energy: 0.2894174484 au + Exchange energy: -0.5788348968 au + Exchange a energy: -0.2894174484 au + Exchange b energy: -0.2894174484 au + ------------------------------------------------- + Electronic energy: -1.6316467449 au + Nuclear repulsion: 0.5291772107 au + UHF energy: -1.1024695342 au + ------------------------------------------------- + UHF HOMO a energy: -14.324235 eV + UHF LUMO a energy: 2.985014 eV + UHF HOMOa-LUMOa gap: 17.309249 eV + ------------------------------------------------- + UHF HOMO b energy: -14.324235 eV + UHF LUMO b energy: 2.985014 eV + UHF HOMOb-LUMOb gap : 17.309249 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 -0.72580115 -0.47780890 0.09048279 0.20810922 0.00000000 + 2 0.03032917 -0.10137014 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2.01213010 0.87764220 54.47972150 -60.55452077 + 2 0.00000000 -1.19162135 2.30590799 -26.60230692 28.96319461 + 3 0.00000000 -1.50575805 0.72387709 -31.68583755 38.81642511 + 4 0.00000000 -0.48635133 0.15405685 -15.47425203 16.81444712 + 5 -0.26698111 0.00000000 0.00000000 0.00000000 0.00000000 + 6 -0.18910316 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00000000 -0.44602922 -1.96695942 0.22173495 1.44288124 + 8 2.30839394 0.00000000 0.00000000 0.00000000 0.00000000 + 9 1.63503919 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00000000 -2.34223762 10.02901548 -0.35438461 -4.30512741 + 11 -0.33188184 0.00000000 0.00000000 0.00000000 0.00000000 + 12 -0.23507245 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.48997940 1.83908272 0.05369494 1.95834438 + 14 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244 + 18 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00000000 -0.37505762 2.01788347 3.61217082 -3.11091620 + 20 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045 + 24 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00000000 1.06748658 4.47620375 3.22188317 -3.02907926 + 26 -1.25544978 0.00000000 0.00000000 0.00000000 0.00000000 + 27 -0.39767893 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004 + 29 -0.56145421 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -1.47598693 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -0.88923713 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004 + 34 -1.04544395 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 2.17028379 -0.67026969 0.06028424 2.94101328 + 36 0.00000000 2.01212993 -0.87764233 54.47972197 60.55452033 + 37 0.00000000 -1.19162127 -2.30590797 -26.60230715 -28.96319440 + 38 0.00000000 -1.50575796 -0.72387701 -31.68583785 -38.81642486 + 39 0.00000000 -0.48635130 -0.15405681 -15.47425216 -16.81444700 + 40 0.26698105 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.18910311 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.44602930 -1.96695942 -0.22173493 1.44288124 + 43 -2.30839343 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -1.63503883 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 2.34223712 10.02901550 0.35438457 -4.30512742 + 46 0.33188181 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.23507243 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.48997936 1.83908273 -0.05369492 1.95834438 + 49 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241 + 53 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.37505762 -2.01788346 3.61217085 3.11091617 + 55 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043 + 59 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 1.06748659 -4.47620376 3.22188320 3.02907923 + 61 1.25544949 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.39767884 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004 + 64 0.56145408 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.47598680 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.88923692 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004 + 69 1.04544386 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -2.17028354 -0.67026970 -0.06028421 2.94101328 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.52640592 + 2 0.10969723 + 3 0.22434131 + 4 0.41049268 + 5 0.44498024 + 6 0.44498024 + 7 0.69782971 + 8 0.72550907 + 9 0.72550907 + 10 1.03265373 + 11 1.10171758 + 12 1.27440363 + 13 1.71012403 + 14 1.71012403 + 15 1.91022643 + 16 1.91908988 + 17 1.91908988 + 18 2.10910084 + 19 2.10910084 + 20 2.28901890 + 21 2.28901890 + 22 2.43532773 + 23 2.43532773 + 24 2.47107445 + 25 2.95325404 + 26 3.14126089 + 27 3.14126089 + 28 3.21668887 + 29 3.31812302 + 30 4.30282966 + 31 4.37486363 + 32 4.37486363 + 33 4.62123826 + 34 4.67464214 + 35 4.67464214 + 36 5.71491598 + 37 5.71491598 + 38 5.82365547 + 39 5.82365547 + 40 6.12086926 + 41 6.39799249 + 42 6.39799249 + 43 6.51958011 + 44 6.51958011 + 45 7.48809895 + 46 7.48809895 + 47 7.69727536 + 48 8.00228207 + 49 8.00228207 + 50 8.09126540 + 51 8.09126540 + 52 8.32468366 + 53 8.32468366 + 54 8.42594868 + 55 8.42594868 + 56 8.86462689 + 57 8.87666116 + 58 9.48960132 + 59 9.58750347 + 60 9.58750347 + 61 9.69165776 + 62 9.76120788 + 63 9.76120788 + 64 10.23231609 + 65 10.28844198 + 66 10.28844198 + 67 10.87590379 + 68 13.24827600 + 69 22.55757544 + 70 26.29416205 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.52640592 + 2 0.10969723 + 3 0.22434131 + 4 0.41049268 + 5 0.44498024 + 6 0.44498024 + 7 0.69782971 + 8 0.72550907 + 9 0.72550907 + 10 1.03265373 + 11 1.10171758 + 12 1.27440363 + 13 1.71012403 + 14 1.71012403 + 15 1.91022643 + 16 1.91908988 + 17 1.91908988 + 18 2.10910084 + 19 2.10910084 + 20 2.28901890 + 21 2.28901890 + 22 2.43532773 + 23 2.43532773 + 24 2.47107445 + 25 2.95325404 + 26 3.14126089 + 27 3.14126089 + 28 3.21668887 + 29 3.31812302 + 30 4.30282966 + 31 4.37486363 + 32 4.37486363 + 33 4.62123826 + 34 4.67464214 + 35 4.67464214 + 36 5.71491598 + 37 5.71491598 + 38 5.82365547 + 39 5.82365547 + 40 6.12086926 + 41 6.39799249 + 42 6.39799249 + 43 6.51958011 + 44 6.51958011 + 45 7.48809895 + 46 7.48809895 + 47 7.69727536 + 48 8.00228207 + 49 8.00228207 + 50 8.09126540 + 51 8.09126540 + 52 8.32468366 + 53 8.32468366 + 54 8.42594868 + 55 8.42594868 + 56 8.86462689 + 57 8.87666116 + 58 9.48960132 + 59 9.58750347 + 60 9.58750347 + 61 9.69165776 + 62 9.76120788 + 63 9.76120788 + 64 10.23231609 + 65 10.28844198 + 66 10.28844198 + 67 10.87590379 + 68 13.24827600 + 69 22.55757544 + 70 26.29416205 + + Total CPU time for UHF = 6.348 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.175 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.232972 | 6.339498 | + | 2 | 0.410239 | 11.163173 | + | 3 | 0.441295 | 12.008256 | + | 4 | 0.528800 | 14.389378 | + | 5 | 0.544117 | 14.806189 | + | 6 | 0.544117 | 14.806189 | + | 7 | 0.588479 | 16.013337 | + | 8 | 0.668753 | 18.197686 | + | 9 | 0.668753 | 18.197686 | + | 10 | 0.698902 | 19.018103 | + | 11 | 0.847296 | 23.056097 | + | 12 | 0.882147 | 24.004456 | + | 13 | 0.882147 | 24.004456 | + | 14 | 0.908154 | 24.712132 | + | 15 | 0.924953 | 25.169265 | + | 16 | 0.924953 | 25.169265 | + | 17 | 1.196819 | 32.567096 | + | 18 | 1.207979 | 32.870793 | + | 19 | 1.244931 | 33.876287 | + | 20 | 1.297730 | 35.313020 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.551570 2.407368 0.658398 + 3 0.000000 -0.000000 0.000003 0.000000 0.000000 + 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 0.000000 0.000000 0.000000 + 8 1.298174 0.076898 -0.000000 1.691170 0.753983 + 9 0.076898 -1.298174 -0.000000 1.691170 0.753983 + 10 -0.000000 0.000000 -0.646419 0.417857 0.194694 + 11 0.000000 0.000000 -0.000001 0.000000 0.000000 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 -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 0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.009937 0.000099 0.000082 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.339498 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.635188 + 1A -> 4A = -0.302890 + 1B -> 2B = -0.635188 + 1B -> 4B = 0.302890 + + ------------------------------------------------------------- + Excitation n. 2: 11.163173 eV f = 0.6584 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.706282 + 1B -> 2B = -0.706282 + + ------------------------------------------------------------- + Excitation n. 3: 12.008256 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.698757 + 1B -> 3B = -0.698757 + + ------------------------------------------------------------- + Excitation n. 4: 14.389378 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.706869 + 1B -> 3B = 0.706869 + + ------------------------------------------------------------- + Excitation n. 5: 14.806189 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 6A = -0.701548 + 1B -> 6B = -0.704064 + + ------------------------------------------------------------- + Excitation n. 6: 14.806189 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.701548 + 1B -> 5B = 0.704064 + + ------------------------------------------------------------- + Excitation n. 7: 16.013337 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.310281 + 1A -> 4A = -0.626452 + 1B -> 2B = 0.310281 + 1B -> 4B = 0.626452 + + ------------------------------------------------------------- + Excitation n. 8: 18.197686 eV f = 0.7540 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.698468 + 1A -> 6A = -0.109651 + 1B -> 5B = -0.679522 + 1B -> 6B = 0.195270 + + ------------------------------------------------------------- + Excitation n. 9: 18.197686 eV f = 0.7540 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.109651 + 1A -> 6A = 0.698468 + 1B -> 5B = -0.195270 + 1B -> 6B = -0.679522 + + ------------------------------------------------------------- + Excitation n. 10: 19.018103 eV f = 0.1947 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.706051 + 1B -> 4B = -0.706051 + + ------------------------------------------------------------- + Excitation n. 11: 23.056097 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.701530 + 1B -> 7B = -0.701530 + + ------------------------------------------------------------- + Excitation n. 12: 24.004456 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.705670 + 1B -> 8B = -0.698564 + 1B -> 9B = -0.100157 + + ------------------------------------------------------------- + Excitation n. 13: 24.004456 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.705670 + 1B -> 8B = -0.100157 + 1B -> 9B = 0.698564 + + ------------------------------------------------------------- + Excitation n. 14: 24.712132 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.704997 + 1B -> 7B = -0.704997 + + ------------------------------------------------------------- + Excitation n. 15: 25.169265 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.705848 + 1B -> 8B = 0.695083 + 1B -> 9B = 0.127682 + + ------------------------------------------------------------- + Excitation n. 16: 25.169265 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.705848 + 1B -> 8B = -0.127682 + 1B -> 9B = 0.695083 + + ------------------------------------------------------------- + Excitation n. 17: 32.567096 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.699502 + 1B -> 11B = -0.699502 + + ------------------------------------------------------------- + Excitation n. 18: 32.870793 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.693494 + 1B -> 10B = -0.693494 + + ------------------------------------------------------------- + Excitation n. 19: 33.876287 eV f = 0.0001 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.706026 + 1B -> 10B = 0.706026 + + ------------------------------------------------------------- + Excitation n. 20: 35.313020 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.705008 + 1B -> 11B = -0.705008 + +Thomas-Reiche-Kuhn sum rule = 2.361139 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 22.677 seconds + diff --git a/output/H2/CIS/h2_cis_quack_12.out b/output/H2/CIS/h2_cis_quack_12.out new file mode 100644 index 0000000..c05325d --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_12.out @@ -0,0 +1,2648 @@ +210 significant shell pairs computed in 0.000104 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.567635 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 1.9842124317 + + ------------------ + Nuclear repulsion energy = 0.5039782959 + ------------------ + + 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 = 1.150 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0441996663 | -0.6675542760 | 1.000000 | + | 2 | -1.0899069942 | -0.5897011019 | 0.020170 | + | 3 | -1.0919650006 | -0.5735415507 | 0.007390 | + | 4 | -1.0922704248 | -0.5696607818 | 0.005509 | + | 5 | -1.0924479015 | -0.5684007725 | 0.004671 | + | 6 | -1.0925835013 | -0.5677903383 | 0.004096 | + | 7 | -1.0926898633 | -0.5673940912 | 0.003624 | + | 8 | -1.0927736870 | -0.5671005882 | 0.003217 | + | 9 | -1.0928399129 | -0.5668727637 | 0.002860 | + | 10 | -1.0928923332 | -0.5666931230 | 0.002545 | + | 11 | -1.0929338872 | -0.5665506960 | 0.002266 | + | 12 | -1.0929668659 | -0.5664375295 | 0.002019 | + | 13 | -1.0929930635 | -0.5663475202 | 0.001800 | + | 14 | -1.0930138897 | -0.5662758872 | 0.001605 | + | 15 | -1.0930304556 | -0.5662188560 | 0.001431 | + | 16 | -1.0930436389 | -0.5661734367 | 0.001277 | + | 17 | -1.0930541341 | -0.5661372568 | 0.001139 | + | 18 | -1.0930624920 | -0.5661084316 | 0.001017 | + | 19 | -1.0930691493 | -0.5660854627 | 0.000907 | + | 20 | -1.0930744530 | -0.5660671583 | 0.000810 | + | 21 | -1.0930786791 | -0.5660525699 | 0.000723 | + | 22 | -1.0930820468 | -0.5660409421 | 0.000645 | + | 23 | -1.0930847308 | -0.5660316737 | 0.000576 | + | 24 | -1.0930868701 | -0.5660242855 | 0.000514 | + | 25 | -1.0930885752 | -0.5660183959 | 0.000459 | + | 26 | -1.0930899344 | -0.5660137009 | 0.000410 | + | 27 | -1.0930910180 | -0.5660099579 | 0.000366 | + | 28 | -1.0930918817 | -0.5660069740 | 0.000327 | + | 29 | -1.0930925703 | -0.5660045951 | 0.000292 | + | 30 | -1.0930931192 | -0.5660026986 | 0.000260 | + | 31 | -1.0930935569 | -0.5660011866 | 0.000233 | + | 32 | -1.0930939058 | -0.5659999812 | 0.000208 | + | 33 | -1.0930941839 | -0.5659990201 | 0.000185 | + | 34 | -1.0930944057 | -0.5659982539 | 0.000166 | + | 35 | -1.0930945825 | -0.5659976430 | 0.000148 | + | 36 | -1.0930947234 | -0.5659971560 | 0.000132 | + | 37 | -1.0930948358 | -0.5659967677 | 0.000118 | + | 38 | -1.0930949254 | -0.5659964581 | 0.000105 | + | 39 | -1.0930949968 | -0.5659962113 | 0.000094 | + | 40 | -1.0930950538 | -0.5659960146 | 0.000084 | + | 41 | -1.0930950992 | -0.5659958577 | 0.000075 | + | 42 | -1.0930951354 | -0.5659957326 | 0.000067 | + | 43 | -1.0930951643 | -0.5659956329 | 0.000060 | + | 44 | -1.0930951873 | -0.5659955534 | 0.000053 | + | 45 | -1.0930952056 | -0.5659954900 | 0.000048 | + | 46 | -1.0930952202 | -0.5659954394 | 0.000043 | + | 47 | -1.0930952319 | -0.5659953991 | 0.000038 | + | 48 | -1.0930952412 | -0.5659953670 | 0.000034 | + | 49 | -1.0930952486 | -0.5659953414 | 0.000030 | + | 50 | -1.0930952545 | -0.5659953210 | 0.000027 | + | 51 | -1.0930952592 | -0.5659953047 | 0.000024 | + | 52 | -1.0930952630 | -0.5659952917 | 0.000022 | + | 53 | -1.0930952660 | -0.5659952814 | 0.000019 | + | 54 | -1.0930952684 | -0.5659952731 | 0.000017 | + | 55 | -1.0930952703 | -0.5659952666 | 0.000015 | + | 56 | -1.0930952718 | -0.5659952613 | 0.000014 | + | 57 | -1.0930952730 | -0.5659952571 | 0.000012 | + | 58 | -1.0930952740 | -0.5659952538 | 0.000011 | + | 59 | -1.0930952747 | -0.5659952511 | 0.000010 | + | 60 | -1.0930952754 | -0.5659952490 | 0.000009 | + | 61 | -1.0930952758 | -0.5659952473 | 0.000008 | + | 62 | -1.0930952762 | -0.5659952460 | 0.000007 | + | 63 | -1.0930952765 | -0.5659952449 | 0.000006 | + | 64 | -1.0930952768 | -0.5659952440 | 0.000006 | + | 65 | -1.0930952770 | -0.5659952434 | 0.000005 | + | 66 | -1.0930952771 | -0.5659952428 | 0.000004 | + | 67 | -1.0930952773 | -0.5659952424 | 0.000004 | + | 68 | -1.0930952774 | -0.5659952420 | 0.000004 | + | 69 | -1.0930952775 | -0.5659952418 | 0.000003 | + | 70 | -1.0930952775 | -0.5659952415 | 0.000003 | + | 71 | -1.0930952776 | -0.5659952414 | 0.000003 | + | 72 | -1.0930952776 | -0.5659952412 | 0.000002 | + | 73 | -1.0930952776 | -0.5659952411 | 0.000002 | + | 74 | -1.0930952777 | -0.5659952410 | 0.000002 | + | 75 | -1.0930952777 | -0.5659952410 | 0.000002 | + | 76 | -1.0930952777 | -0.5659952409 | 0.000001 | + | 77 | -1.0930952777 | -0.5659952409 | 0.000001 | + | 78 | -1.0930952777 | -0.5659952408 | 0.000001 | + | 79 | -1.0930952777 | -0.5659952408 | 0.000001 | + | 80 | -1.0930952777 | -0.5659952408 | 0.000001 | + | 81 | -1.0930952777 | -0.5659952408 | 0.000001 | + | 82 | -1.0930952778 | -0.5659952407 | 0.000001 | + | 83 | -1.0930952778 | -0.5659952407 | 0.000001 | + | 84 | -1.0930952778 | -0.5659952407 | 0.000001 | + | 85 | -1.0930952778 | -0.5659952407 | 0.000001 | + | 86 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 87 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 88 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 89 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 90 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 91 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 92 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 93 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 94 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 95 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 96 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 97 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 98 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 99 | -1.0930952778 | -0.5659952407 | 0.000000 | + | 100 | -1.0930952778 | -0.5659952407 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.1630688143 au + One-electron a energy: -1.0815344072 au + One-electron b energy: -1.0815344072 au + Kinetic energy: 0.8915150045 au + Kinetic a energy: 0.4457575022 au + Kinetic b energy: 0.4457575022 au + Potential energy: -3.0545838188 au + Potential a energy: -1.5272919094 au + Potential b energy: -1.5272919094 au + ------------------------------------------------- + Two-electron energy: 0.5659952407 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5659952407 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.1319904814 au + Hartree aa energy: 0.2829976203 au + Hartree ab energy: 0.5659952407 au + Hartree bb energy: 0.2829976203 au + Exchange energy: -0.5659952407 au + Exchange a energy: -0.2829976203 au + Exchange b energy: -0.2829976203 au + ------------------------------------------------- + Electronic energy: -1.5970735737 au + Nuclear repulsion: 0.5039782959 au + UHF energy: -1.0930952778 au + ------------------------------------------------- + UHF HOMO a energy: -14.028535 eV + UHF LUMO a energy: 2.776149 eV + UHF HOMOa-LUMOa gap: 16.804684 eV + ------------------------------------------------- + UHF HOMO b energy: -14.028535 eV + UHF LUMO b energy: 2.776149 eV + UHF HOMOb-LUMOb gap : 16.804684 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 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30 4.31178340 + 31 4.39138870 + 32 4.39138870 + 33 4.52202695 + 34 4.64426713 + 35 4.64426713 + 36 5.66616307 + 37 5.66616307 + 38 5.81810495 + 39 5.85626680 + 40 5.85626680 + 41 6.33184219 + 42 6.33184219 + 43 6.34455088 + 44 6.34455088 + 45 7.34243589 + 46 7.34243589 + 47 7.49165351 + 48 8.09916018 + 49 8.09916018 + 50 8.15122471 + 51 8.15122471 + 52 8.29725726 + 53 8.29725726 + 54 8.42895188 + 55 8.42895188 + 56 8.74016273 + 57 8.93433022 + 58 9.37450212 + 59 9.37450212 + 60 9.51215423 + 61 9.72885584 + 62 9.73686445 + 63 9.73686445 + 64 10.03494711 + 65 10.06065983 + 66 10.06065983 + 67 10.72811871 + 68 12.82370547 + 69 22.50851381 + 70 26.12648502 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.51553917 + 2 0.10202158 + 3 0.22692988 + 4 0.39820710 + 5 0.44265454 + 6 0.44265454 + 7 0.68729838 + 8 0.71740377 + 9 0.71740377 + 10 1.02399898 + 11 1.11140179 + 12 1.26542445 + 13 1.71289612 + 14 1.71289612 + 15 1.87953473 + 16 1.91916391 + 17 1.91916391 + 18 2.08937420 + 19 2.08937420 + 20 2.24806183 + 21 2.24806183 + 22 2.41030092 + 23 2.41030092 + 24 2.45277020 + 25 2.94700832 + 26 3.10990819 + 27 3.10990819 + 28 3.19999812 + 29 3.26382711 + 30 4.31178340 + 31 4.39138870 + 32 4.39138870 + 33 4.52202695 + 34 4.64426713 + 35 4.64426713 + 36 5.66616307 + 37 5.66616307 + 38 5.81810495 + 39 5.85626680 + 40 5.85626680 + 41 6.33184219 + 42 6.33184219 + 43 6.34455088 + 44 6.34455088 + 45 7.34243589 + 46 7.34243589 + 47 7.49165351 + 48 8.09916018 + 49 8.09916018 + 50 8.15122471 + 51 8.15122471 + 52 8.29725726 + 53 8.29725726 + 54 8.42895188 + 55 8.42895188 + 56 8.74016273 + 57 8.93433022 + 58 9.37450212 + 59 9.37450212 + 60 9.51215423 + 61 9.72885584 + 62 9.73686445 + 63 9.73686445 + 64 10.03494711 + 65 10.06065983 + 66 10.06065983 + 67 10.72811871 + 68 12.82370547 + 69 22.50851381 + 70 26.12648502 + + Total CPU time for UHF = 8.062 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.485 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.210023 | 5.715020 | + | 2 | 0.396891 | 10.799954 | + | 3 | 0.434542 | 11.824481 | + | 4 | 0.521841 | 14.200012 | + | 5 | 0.535184 | 14.563086 | + | 6 | 0.535184 | 14.563086 | + | 7 | 0.573278 | 15.599692 | + | 8 | 0.659376 | 17.942526 | + | 9 | 0.659376 | 17.942526 | + | 10 | 0.680521 | 18.517931 | + | 11 | 0.826565 | 22.491967 | + | 12 | 0.864943 | 23.536303 | + | 13 | 0.864943 | 23.536303 | + | 14 | 0.889839 | 24.213755 | + | 15 | 0.909104 | 24.737990 | + | 16 | 0.909104 | 24.737990 | + | 17 | 1.188893 | 32.351429 | + | 18 | 1.198831 | 32.621846 | + | 19 | 1.227548 | 33.403277 | + | 20 | 1.297306 | 35.301501 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.615169 2.608771 0.690265 + 3 -0.000000 0.000000 0.000003 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 -0.707776 1.111433 0.000000 1.736231 0.763219 + 9 1.111433 0.707776 -0.000000 1.736231 0.763219 + 10 0.000000 0.000000 0.625571 0.391340 0.177543 + 11 0.000000 0.000000 -0.000001 0.000000 0.000000 + 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 -0.000000 -0.000000 -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 -0.000000 0.000000 0.000000 + 19 -0.000000 0.000000 0.023115 0.000534 0.000437 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 5.715020 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.638434 + 1A -> 4A = 0.296312 + 1B -> 2B = -0.638434 + 1B -> 4B = 0.296312 + + ------------------------------------------------------------- + Excitation n. 2: 10.799954 eV f = 0.6903 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.706567 + 1B -> 2B = 0.706567 + + ------------------------------------------------------------- + Excitation n. 3: 11.824481 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.699095 + 1B -> 3B = -0.699095 + + ------------------------------------------------------------- + Excitation n. 4: 14.200012 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706881 + 1B -> 3B = -0.706881 + + ------------------------------------------------------------- + Excitation n. 5: 14.563086 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.569326 + 1A -> 6A = -0.415149 + 1B -> 5B = -0.308799 + 1B -> 6B = 0.633343 + + ------------------------------------------------------------- + Excitation n. 6: 14.563086 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.415149 + 1A -> 6A = 0.569326 + 1B -> 5B = -0.633343 + 1B -> 6B = -0.308799 + + ------------------------------------------------------------- + Excitation n. 7: 15.599692 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.303481 + 1A -> 4A = -0.630214 + 1B -> 2B = -0.303481 + 1B -> 4B = -0.630214 + + ------------------------------------------------------------- + Excitation n. 8: 17.942526 eV f = 0.7632 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.450029 + 1A -> 6A = 0.545309 + 1B -> 5B = 0.652925 + 1B -> 6B = 0.271250 + + ------------------------------------------------------------- + Excitation n. 9: 17.942526 eV f = 0.7632 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.545309 + 1A -> 6A = -0.450029 + 1B -> 5B = 0.271250 + 1B -> 6B = -0.652925 + + ------------------------------------------------------------- + Excitation n. 10: 18.517931 eV f = 0.1775 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.706357 + 1B -> 4B = 0.706357 + + ------------------------------------------------------------- + Excitation n. 11: 22.491967 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701386 + 1B -> 7B = -0.701386 + + ------------------------------------------------------------- + Excitation n. 12: 23.536303 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.680993 + 1A -> 9A = -0.185173 + 1B -> 8B = -0.705690 + + ------------------------------------------------------------- + Excitation n. 13: 23.536303 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.185173 + 1A -> 9A = -0.680993 + 1B -> 9B = 0.705690 + + ------------------------------------------------------------- + Excitation n. 14: 24.213755 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.705154 + 1B -> 7B = -0.705154 + + ------------------------------------------------------------- + Excitation n. 15: 24.737990 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.686726 + 1A -> 9A = -0.166963 + 1B -> 8B = 0.706266 + + ------------------------------------------------------------- + Excitation n. 16: 24.737990 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.166963 + 1A -> 9A = -0.686726 + 1B -> 9B = -0.706266 + + ------------------------------------------------------------- + Excitation n. 17: 32.351429 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.694375 + 1B -> 10B = -0.694375 + + ------------------------------------------------------------- + Excitation n. 18: 32.621846 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.699799 + 1B -> 11B = 0.699799 + + ------------------------------------------------------------- + Excitation n. 19: 33.403277 eV f = 0.0004 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.705950 + 1B -> 10B = -0.705950 + + ------------------------------------------------------------- + Excitation n. 20: 35.301501 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.705151 + 1B -> 11B = -0.705151 + +Thomas-Reiche-Kuhn sum rule = 2.394684 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 24.705 seconds + diff --git a/output/H2/CIS/h2_cis_quack_13.out b/output/H2/CIS/h2_cis_quack_13.out new file mode 100644 index 0000000..0a27f7b --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_13.out @@ -0,0 +1,2690 @@ +210 significant shell pairs computed in 0.000101 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.640885 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 2.0786987380 + + ------------------ + Nuclear repulsion energy = 0.4810701915 + ------------------ + + 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 = 1.112 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0365231397 | -0.6525601547 | 1.000000 | + | 2 | -1.0804995126 | -0.5776914973 | 0.018402 | + | 3 | -1.0824238542 | -0.5620026060 | 0.006285 | + | 4 | -1.0826400201 | -0.5582358233 | 0.004351 | + | 5 | -1.0827534812 | -0.5570140702 | 0.003766 | + | 6 | -1.0828443592 | -0.5564064220 | 0.003398 | + | 7 | -1.0829201754 | -0.5559895451 | 0.003101 | + | 8 | -1.0829838039 | -0.5556598813 | 0.002840 | + | 9 | -1.0830373586 | -0.5553863258 | 0.002606 | + | 10 | -1.0830825377 | -0.5551557882 | 0.002395 | + | 11 | -1.0831207247 | -0.5549604559 | 0.002202 | + | 12 | -1.0831530544 | -0.5547945783 | 0.002027 | + | 13 | -1.0831804634 | -0.5546535400 | 0.001867 | + | 14 | -1.0832037280 | -0.5545335204 | 0.001720 | + | 15 | -1.0832234947 | -0.5544313200 | 0.001586 | + | 16 | -1.0832403039 | -0.5543442464 | 0.001462 | + | 17 | -1.0832546084 | -0.5542700270 | 0.001349 | + | 18 | -1.0832667891 | -0.5542067397 | 0.001245 | + | 19 | -1.0832771668 | -0.5541527567 | 0.001149 | + | 20 | -1.0832860123 | -0.5541066972 | 0.001061 | + | 21 | -1.0832935549 | -0.5540673888 | 0.000980 | + | 22 | -1.0832999884 | -0.5540338351 | 0.000905 | + | 23 | -1.0833054776 | -0.5540051888 | 0.000836 | + | 24 | -1.0833101622 | -0.5539807283 | 0.000772 | + | 25 | -1.0833141609 | -0.5539598396 | 0.000713 | + | 26 | -1.0833175748 | -0.5539419990 | 0.000659 | + | 27 | -1.0833204898 | -0.5539267603 | 0.000609 | + | 28 | -1.0833229792 | -0.5539137432 | 0.000563 | + | 29 | -1.0833251052 | -0.5539026229 | 0.000520 | + | 30 | -1.0833269212 | -0.5538931225 | 0.000481 | + | 31 | -1.0833284725 | -0.5538850056 | 0.000444 | + | 32 | -1.0833297977 | -0.5538780705 | 0.000411 | + | 33 | -1.0833309298 | -0.5538721449 | 0.000379 | + | 34 | -1.0833318971 | -0.5538670817 | 0.000351 | + | 35 | -1.0833327236 | -0.5538627552 | 0.000324 | + | 36 | -1.0833334297 | -0.5538590583 | 0.000300 | + | 37 | -1.0833340331 | -0.5538558991 | 0.000277 | + | 38 | -1.0833345486 | -0.5538531995 | 0.000256 | + | 39 | -1.0833349892 | -0.5538508926 | 0.000237 | + | 40 | -1.0833353657 | -0.5538489212 | 0.000219 | + | 41 | -1.0833356874 | -0.5538472365 | 0.000202 | + | 42 | -1.0833359623 | -0.5538457968 | 0.000187 | + | 43 | -1.0833361972 | -0.5538445664 | 0.000173 | + | 44 | -1.0833363980 | -0.5538435150 | 0.000160 | + | 45 | -1.0833365695 | -0.5538426165 | 0.000148 | + | 46 | -1.0833367162 | -0.5538418486 | 0.000137 | + | 47 | -1.0833368415 | -0.5538411923 | 0.000126 | + | 48 | -1.0833369485 | -0.5538406315 | 0.000117 | + | 49 | -1.0833370400 | -0.5538401522 | 0.000108 | + | 50 | -1.0833371182 | -0.5538397426 | 0.000100 | + | 51 | -1.0833371851 | -0.5538393926 | 0.000092 | + | 52 | -1.0833372422 | -0.5538390934 | 0.000085 | + | 53 | -1.0833372910 | -0.5538388378 | 0.000079 | + | 54 | -1.0833373327 | -0.5538386193 | 0.000073 | + | 55 | -1.0833373684 | -0.5538384326 | 0.000067 | + | 56 | -1.0833373988 | -0.5538382730 | 0.000062 | + | 57 | -1.0833374249 | -0.5538381366 | 0.000058 | + | 58 | -1.0833374471 | -0.5538380201 | 0.000053 | + | 59 | -1.0833374661 | -0.5538379205 | 0.000049 | + | 60 | -1.0833374824 | -0.5538378354 | 0.000045 | + | 61 | -1.0833374963 | -0.5538377626 | 0.000042 | + | 62 | -1.0833375081 | -0.5538377004 | 0.000039 | + | 63 | -1.0833375183 | -0.5538376473 | 0.000036 | + | 64 | -1.0833375270 | -0.5538376019 | 0.000033 | + | 65 | -1.0833375344 | -0.5538375631 | 0.000031 | + | 66 | -1.0833375407 | -0.5538375299 | 0.000028 | + | 67 | -1.0833375461 | -0.5538375016 | 0.000026 | + | 68 | -1.0833375507 | -0.5538374774 | 0.000024 | + | 69 | -1.0833375547 | -0.5538374567 | 0.000022 | + | 70 | -1.0833375581 | -0.5538374390 | 0.000021 | + | 71 | -1.0833375609 | -0.5538374239 | 0.000019 | + | 72 | -1.0833375634 | -0.5538374109 | 0.000018 | + | 73 | -1.0833375655 | -0.5538373999 | 0.000016 | + | 74 | -1.0833375673 | -0.5538373905 | 0.000015 | + | 75 | -1.0833375689 | -0.5538373824 | 0.000014 | + | 76 | -1.0833375702 | -0.5538373755 | 0.000013 | + | 77 | -1.0833375713 | -0.5538373696 | 0.000012 | + | 78 | -1.0833375723 | -0.5538373646 | 0.000011 | + | 79 | -1.0833375731 | -0.5538373603 | 0.000010 | + | 80 | -1.0833375738 | -0.5538373566 | 0.000009 | + | 81 | -1.0833375744 | -0.5538373534 | 0.000009 | + | 82 | -1.0833375749 | -0.5538373508 | 0.000008 | + | 83 | -1.0833375753 | -0.5538373485 | 0.000007 | + | 84 | -1.0833375757 | -0.5538373465 | 0.000007 | + | 85 | -1.0833375760 | -0.5538373448 | 0.000006 | + | 86 | -1.0833375763 | -0.5538373434 | 0.000006 | + | 87 | -1.0833375765 | -0.5538373422 | 0.000005 | + | 88 | -1.0833375767 | -0.5538373411 | 0.000005 | + | 89 | -1.0833375769 | -0.5538373402 | 0.000005 | + | 90 | -1.0833375771 | -0.5538373395 | 0.000004 | + | 91 | -1.0833375772 | -0.5538373388 | 0.000004 | + | 92 | -1.0833375773 | -0.5538373383 | 0.000004 | + | 93 | -1.0833375774 | -0.5538373378 | 0.000003 | + | 94 | -1.0833375775 | -0.5538373374 | 0.000003 | + | 95 | -1.0833375775 | -0.5538373370 | 0.000003 | + | 96 | -1.0833375776 | -0.5538373367 | 0.000003 | + | 97 | -1.0833375776 | -0.5538373365 | 0.000002 | + | 98 | -1.0833375777 | -0.5538373363 | 0.000002 | + | 99 | -1.0833375777 | -0.5538373361 | 0.000002 | + | 100 | -1.0833375777 | -0.5538373359 | 0.000002 | + | 101 | -1.0833375778 | -0.5538373358 | 0.000002 | + | 102 | -1.0833375778 | -0.5538373357 | 0.000002 | + | 103 | -1.0833375778 | -0.5538373356 | 0.000002 | + | 104 | -1.0833375778 | -0.5538373355 | 0.000001 | + | 105 | -1.0833375778 | -0.5538373354 | 0.000001 | + | 106 | -1.0833375778 | -0.5538373353 | 0.000001 | + | 107 | -1.0833375779 | -0.5538373353 | 0.000001 | + | 108 | -1.0833375779 | -0.5538373352 | 0.000001 | + | 109 | -1.0833375779 | -0.5538373352 | 0.000001 | + | 110 | -1.0833375779 | -0.5538373352 | 0.000001 | + | 111 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 112 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 113 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 114 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 115 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 116 | -1.0833375779 | -0.5538373351 | 0.000001 | + | 117 | -1.0833375779 | -0.5538373350 | 0.000001 | + | 118 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 119 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 120 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 121 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 122 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 123 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 124 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 125 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 126 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 127 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 128 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 129 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 130 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 131 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 132 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 133 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 134 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 135 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 136 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 137 | -1.0833375779 | -0.5538373350 | 0.000000 | + | 138 | -1.0833375779 | -0.5538373350 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.1182451044 au + One-electron a energy: -1.0591225522 au + One-electron b energy: -1.0591225522 au + Kinetic energy: 0.8657414080 au + Kinetic a energy: 0.4328707040 au + Kinetic b energy: 0.4328707040 au + Potential energy: -2.9839865124 au + Potential a energy: -1.4919932562 au + Potential b energy: -1.4919932562 au + ------------------------------------------------- + Two-electron energy: 0.5538373350 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5538373350 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.1076746700 au + Hartree aa energy: 0.2769186675 au + Hartree ab energy: 0.5538373350 au + Hartree bb energy: 0.2769186675 au + Exchange energy: -0.5538373350 au + Exchange a energy: -0.2769186675 au + Exchange b energy: -0.2769186675 au + ------------------------------------------------- + Electronic energy: -1.5644077694 au + Nuclear repulsion: 0.4810701915 au + UHF energy: -1.0833375779 au + ------------------------------------------------- + UHF HOMO a energy: -13.749511 eV + UHF LUMO a energy: 2.560041 eV + UHF HOMOa-LUMOa gap: 16.309553 eV + ------------------------------------------------- + UHF HOMO b energy: -13.749511 eV + UHF LUMO b energy: 2.560041 eV + UHF HOMOb-LUMOb gap : 16.309553 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 0.69626721 -0.51521485 0.10229806 0.21462811 0.00000000 + 2 -0.02784803 -0.05944994 0.19778269 -0.30363374 0.00000000 + 3 -0.07273066 0.52610789 -1.73061338 1.95823446 0.00000000 + 4 -0.05744619 -1.54889554 1.13318449 -2.60403596 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.47264554 + 7 0.00590519 -0.02576265 -0.02185311 -0.12558990 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696552 + 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69795136 + 10 -0.00313690 0.10699264 0.06192120 0.41982664 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00870981 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.87169871 + 13 0.02559573 -0.05125876 -0.02805502 -0.45415961 0.00000000 + 14 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005148 + 17 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00515234 + 19 0.00189588 -0.00630778 0.01676947 -0.01840383 0.00000000 + 20 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008845 + 23 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00885229 + 25 0.00449484 -0.08425316 0.18240726 -0.31012131 0.00000000 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023 + 27 0.00000000 0.00000000 0.00000000 0.00000000 0.30660436 + 28 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00306352 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.68558820 + 33 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.31197917 + 35 0.00567197 -0.05292288 -0.03064732 -0.21987030 0.00000000 + 36 0.69626377 0.51521689 0.10229818 -0.21462828 0.00000000 + 37 -0.02784818 0.05945000 0.19778215 0.30363479 0.00000000 + 38 -0.07273121 -0.52611102 -1.73060841 -1.95824033 0.00000000 + 39 -0.05744666 1.54889785 1.13317518 2.60403881 0.00000000 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.47264507 + 42 -0.00590521 -0.02576278 0.02185339 -0.12558959 0.00000000 + 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696551 + 44 0.00000000 0.00000000 0.00000000 0.00000000 -1.69794973 + 45 0.00313691 0.10699302 -0.06192216 0.41982566 0.00000000 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00870979 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.87169726 + 48 -0.02559577 -0.05125922 0.02805579 -0.45415887 0.00000000 + 49 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005148 + 52 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000 + 53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00515235 + 54 0.00189589 0.00630781 0.01676942 0.01840389 0.00000000 + 55 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00008845 + 58 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00885231 + 60 0.00449484 0.08425346 0.18240654 0.31012198 0.00000000 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.30660407 + 63 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00306351 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.68558753 + 68 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.31197887 + 70 -0.00567198 -0.05292305 0.03064782 -0.21986986 0.00000000 + 6 7 8 9 10 + 1 0.00000000 0.16789000 0.00000000 0.00000000 -0.35996464 + 2 0.00000000 0.10563398 0.00000000 0.00000000 0.04787704 + 3 0.00000000 -1.14944151 0.00000000 0.00000000 -5.17605937 + 4 0.00000000 0.41567886 0.00000000 0.00000000 -1.03391921 + 5 -0.47264554 0.00000000 -0.13408027 -0.63454738 0.00000000 + 6 0.00472256 0.00000000 0.63454738 -0.13408027 0.00000000 + 7 0.00000000 0.63521322 0.00000000 0.00000000 -0.48865419 + 8 1.69795136 0.00000000 0.49206362 2.32873692 0.00000000 + 9 -0.01696552 0.00000000 -2.32873692 0.49206362 0.00000000 + 10 0.00000000 -2.26580472 0.00000000 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1.12087362 + 12 1.25758235 + 13 1.71587057 + 14 1.71587057 + 15 1.85241090 + 16 1.92048249 + 17 1.92048249 + 18 2.06990858 + 19 2.06990858 + 20 2.20919713 + 21 2.20919713 + 22 2.38561847 + 23 2.38561847 + 24 2.43791268 + 25 2.93289831 + 26 3.07415610 + 27 3.07415610 + 28 3.18408567 + 29 3.21132706 + 30 4.33469504 + 31 4.40475284 + 32 4.40475284 + 33 4.41817845 + 34 4.61846568 + 35 4.61846568 + 36 5.58100382 + 37 5.63664323 + 38 5.63664323 + 39 5.88790003 + 40 5.88790003 + 41 6.16522092 + 42 6.16522092 + 43 6.29657372 + 44 6.29657372 + 45 7.19186886 + 46 7.19186886 + 47 7.27176874 + 48 8.10350533 + 49 8.10350533 + 50 8.27949749 + 51 8.27949749 + 52 8.28238288 + 53 8.28238288 + 54 8.42223041 + 55 8.42223041 + 56 8.66239787 + 57 8.98967263 + 58 9.07947101 + 59 9.07947101 + 60 9.54404598 + 61 9.71297786 + 62 9.71297786 + 63 9.75518668 + 64 9.86423713 + 65 9.94905082 + 66 9.94905082 + 67 10.59460310 + 68 12.40482248 + 69 22.55429701 + 70 25.81276220 + + Total CPU time for UHF = 11.270 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.182 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.188168 | 5.120317 | + | 2 | 0.384166 | 10.453679 | + | 3 | 0.428353 | 11.656068 | + | 4 | 0.515400 | 14.024740 | + | 5 | 0.527053 | 14.341841 | + | 6 | 0.527053 | 14.341841 | + | 7 | 0.559280 | 15.218779 | + | 8 | 0.650655 | 17.705222 | + | 9 | 0.650655 | 17.705222 | + | 10 | 0.663344 | 18.050521 | + | 11 | 0.806551 | 21.947359 | + | 12 | 0.848401 | 23.086172 | + | 13 | 0.848401 | 23.086172 | + | 14 | 0.872383 | 23.738761 | + | 15 | 0.893871 | 24.323478 | + | 16 | 0.893871 | 24.323478 | + | 17 | 1.170925 | 31.862496 | + | 18 | 1.201320 | 32.689575 | + | 19 | 1.210856 | 32.949068 | + | 20 | 1.297354 | 35.302792 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.678575 2.817615 0.721620 + 3 0.000000 -0.000000 0.000004 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 -0.905826 0.979130 0.000000 1.779216 0.771770 + 9 -0.979130 -0.905826 -0.000000 1.779216 0.771770 + 10 -0.000000 -0.000000 0.603023 0.363637 0.160811 + 11 0.000000 -0.000000 -0.000002 0.000000 0.000000 + 12 0.000000 0.000001 -0.000000 0.000000 0.000000 + 13 0.000001 -0.000000 -0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 -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 0.000000 0.000000 0.000000 + 19 -0.000000 -0.000000 0.037590 0.001413 0.001141 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 5.120317 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.642147 + 1A -> 4A = 0.288554 + 1B -> 2B = -0.642147 + 1B -> 4B = -0.288554 + + ------------------------------------------------------------- + Excitation n. 2: 10.453679 eV f = 0.7216 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.706740 + 1B -> 2B = -0.706740 + + ------------------------------------------------------------- + Excitation n. 3: 11.656068 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.699404 + 1B -> 3B = -0.699404 + + ------------------------------------------------------------- + Excitation n. 4: 14.024740 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.706890 + 1B -> 3B = -0.706890 + + ------------------------------------------------------------- + Excitation n. 5: 14.341841 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.563018 + 1A -> 6A = -0.423913 + 1B -> 5B = 0.352777 + 1B -> 6B = -0.610114 + + ------------------------------------------------------------- + Excitation n. 6: 14.341841 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.423913 + 1A -> 6A = -0.563018 + 1B -> 5B = 0.610114 + 1B -> 6B = 0.352777 + + ------------------------------------------------------------- + Excitation n. 7: 15.218779 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.295476 + 1A -> 4A = 0.634420 + 1B -> 2B = 0.295476 + 1B -> 4B = -0.634420 + + ------------------------------------------------------------- + Excitation n. 8: 17.705222 eV f = 0.7718 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.514174 + 1A -> 6A = 0.485302 + 1B -> 5B = 0.543874 + 1B -> 6B = 0.451767 + + ------------------------------------------------------------- + Excitation n. 9: 17.705222 eV f = 0.7718 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.485302 + 1A -> 6A = 0.514174 + 1B -> 5B = 0.451767 + 1B -> 6B = -0.543874 + + ------------------------------------------------------------- + Excitation n. 10: 18.050521 eV f = 0.1608 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.706545 + 1B -> 4B = -0.706545 + + ------------------------------------------------------------- + Excitation n. 11: 21.947359 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701232 + 1B -> 7B = 0.701232 + + ------------------------------------------------------------- + Excitation n. 12: 23.086172 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.651927 + 1A -> 9A = -0.270284 + 1B -> 8B = 0.691669 + 1B -> 9B = -0.140198 + + ------------------------------------------------------------- + Excitation n. 13: 23.086172 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.270284 + 1A -> 9A = -0.651927 + 1B -> 8B = -0.140198 + 1B -> 9B = -0.691669 + + ------------------------------------------------------------- + Excitation n. 14: 23.738761 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.705290 + 1B -> 7B = -0.705290 + + ------------------------------------------------------------- + Excitation n. 15: 24.323478 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.619204 + 1A -> 9A = 0.340706 + 1B -> 8B = -0.542342 + 1B -> 9B = -0.453166 + + ------------------------------------------------------------- + Excitation n. 16: 24.323478 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.340706 + 1A -> 9A = 0.619204 + 1B -> 8B = 0.453166 + 1B -> 9B = -0.542342 + + ------------------------------------------------------------- + Excitation n. 17: 31.862496 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.695412 + 1B -> 10B = -0.695412 + + ------------------------------------------------------------- + Excitation n. 18: 32.689575 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.700063 + 1B -> 11B = -0.700063 + + ------------------------------------------------------------- + Excitation n. 19: 32.949068 eV f = 0.0011 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.705881 + 1B -> 10B = 0.705881 + + ------------------------------------------------------------- + Excitation n. 20: 35.302792 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.705268 + 1B -> 11B = -0.705268 + +Thomas-Reiche-Kuhn sum rule = 2.427113 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 27.573 seconds + diff --git a/output/H2/CIS/h2_cis_quack_14.out b/output/H2/CIS/h2_cis_quack_14.out new file mode 100644 index 0000000..51b5be3 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_14.out @@ -0,0 +1,2778 @@ +210 significant shell pairs computed in 0.000104 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.402770 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 2.1731850443 + + ------------------ + Nuclear repulsion energy = 0.4601540962 + ------------------ + + 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 = 1.151 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0285205842 | -0.6383196667 | 1.000000 | + | 2 | -1.0709032041 | -0.5663372028 | 0.016574 | + | 3 | -1.0727251133 | -0.5511793003 | 0.005080 | + | 4 | -1.0728676894 | -0.5476017733 | 0.002968 | + | 5 | -1.0729218659 | -0.5464931479 | 0.002582 | + | 6 | -1.0729657171 | -0.5459586910 | 0.002385 | + | 7 | -1.0730043781 | -0.5455844780 | 0.002237 | + | 8 | -1.0730387692 | -0.5452732627 | 0.002109 | + | 9 | -1.0730694545 | -0.5449992294 | 0.001993 | + | 10 | -1.0730968978 | -0.5447536673 | 0.001885 | + | 11 | -1.0731214932 | -0.5445323223 | 0.001785 | + | 12 | -1.0731435778 | -0.5443323088 | 0.001692 | + | 13 | -1.0731634419 | -0.5441513078 | 0.001606 | + | 14 | -1.0731813364 | -0.5439873332 | 0.001524 | + | 15 | -1.0731974791 | -0.5438386462 | 0.001448 | + | 16 | -1.0732120601 | -0.5437037110 | 0.001377 | + | 17 | -1.0732252457 | -0.5435811653 | 0.001309 | + | 18 | -1.0732371819 | -0.5434697972 | 0.001246 | + | 19 | -1.0732479973 | -0.5433685255 | 0.001186 | + | 20 | -1.0732578057 | -0.5432763840 | 0.001130 | + | 21 | -1.0732667079 | -0.5431925076 | 0.001076 | + | 22 | -1.0732747933 | -0.5431161197 | 0.001026 | + | 23 | -1.0732821418 | -0.5430465229 | 0.000978 | + | 24 | -1.0732888244 | -0.5429830893 | 0.000933 | + | 25 | -1.0732949048 | -0.5429252530 | 0.000890 | + | 26 | -1.0733004400 | -0.5428725035 | 0.000849 | + | 27 | -1.0733054811 | -0.5428243796 | 0.000810 | + | 28 | -1.0733100742 | -0.5427804640 | 0.000774 | + | 29 | -1.0733142606 | -0.5427403792 | 0.000739 | + | 30 | -1.0733180776 | -0.5427037830 | 0.000705 | + | 31 | -1.0733215590 | -0.5426703651 | 0.000674 | + | 32 | -1.0733247351 | -0.5426398438 | 0.000643 | + | 33 | -1.0733276335 | -0.5426119635 | 0.000615 | + | 34 | -1.0733302791 | -0.5425864917 | 0.000587 | + | 35 | -1.0733326945 | -0.5425632172 | 0.000561 | + | 36 | -1.0733349001 | -0.5425419477 | 0.000536 | + | 37 | -1.0733369145 | -0.5425225081 | 0.000512 | + | 38 | -1.0733387546 | -0.5425047393 | 0.000490 | + | 39 | -1.0733404357 | -0.5424884959 | 0.000468 | + | 40 | -1.0733419718 | -0.5424736458 | 0.000447 | + | 41 | -1.0733433756 | -0.5424600682 | 0.000428 | + | 42 | -1.0733446586 | -0.5424476534 | 0.000409 | + | 43 | -1.0733458314 | -0.5424363008 | 0.000391 | + | 44 | -1.0733469034 | -0.5424259190 | 0.000374 | + | 45 | -1.0733478836 | -0.5424164244 | 0.000357 | + | 46 | -1.0733487797 | -0.5424077407 | 0.000342 | + | 47 | -1.0733495990 | -0.5423997984 | 0.000327 | + | 48 | -1.0733503483 | -0.5423925338 | 0.000312 | + | 49 | -1.0733510335 | -0.5423858887 | 0.000299 | + | 50 | -1.0733516602 | -0.5423798103 | 0.000286 | + | 51 | -1.0733522333 | -0.5423742498 | 0.000273 | + | 52 | -1.0733527575 | -0.5423691632 | 0.000261 | + | 53 | -1.0733532369 | -0.5423645097 | 0.000250 | + | 54 | -1.0733536755 | -0.5423602526 | 0.000239 | + | 55 | -1.0733540767 | -0.5423563578 | 0.000229 | + | 56 | -1.0733544437 | -0.5423527945 | 0.000219 | + | 57 | -1.0733547794 | -0.5423495345 | 0.000209 | + | 58 | -1.0733550865 | -0.5423465517 | 0.000200 | + | 59 | -1.0733553675 | -0.5423438227 | 0.000191 | + | 60 | -1.0733556245 | -0.5423413258 | 0.000183 | + | 61 | -1.0733558597 | -0.5423390413 | 0.000175 | + | 62 | -1.0733560748 | -0.5423369509 | 0.000167 | + | 63 | -1.0733562717 | -0.5423350383 | 0.000160 | + | 64 | -1.0733564518 | -0.5423332883 | 0.000153 | + | 65 | -1.0733566166 | -0.5423316870 | 0.000147 | + | 66 | -1.0733567674 | -0.5423302217 | 0.000140 | + | 67 | -1.0733569053 | -0.5423288810 | 0.000134 | + | 68 | -1.0733570316 | -0.5423276543 | 0.000128 | + | 69 | -1.0733571471 | -0.5423265317 | 0.000123 | + | 70 | -1.0733572528 | -0.5423255046 | 0.000117 | + | 71 | -1.0733573495 | -0.5423245647 | 0.000112 | + | 72 | -1.0733574380 | -0.5423237046 | 0.000107 | + | 73 | -1.0733575189 | -0.5423229176 | 0.000103 | + | 74 | -1.0733575930 | -0.5423221975 | 0.000098 | + | 75 | -1.0733576608 | -0.5423215385 | 0.000094 | + | 76 | -1.0733577228 | -0.5423209355 | 0.000090 | + | 77 | -1.0733577796 | -0.5423203837 | 0.000086 | + | 78 | -1.0733578315 | -0.5423198787 | 0.000082 | + | 79 | -1.0733578791 | -0.5423194167 | 0.000079 | + | 80 | -1.0733579226 | -0.5423189939 | 0.000075 | + | 81 | -1.0733579624 | -0.5423186070 | 0.000072 | + | 82 | -1.0733579988 | -0.5423182530 | 0.000069 | + | 83 | -1.0733580321 | -0.5423179290 | 0.000066 | + | 84 | -1.0733580626 | -0.5423176325 | 0.000063 | + | 85 | -1.0733580905 | -0.5423173612 | 0.000060 | + | 86 | -1.0733581160 | -0.5423171130 | 0.000058 | + | 87 | -1.0733581394 | -0.5423168858 | 0.000055 | + | 88 | -1.0733581608 | -0.5423166779 | 0.000053 | + | 89 | -1.0733581803 | -0.5423164877 | 0.000050 | + | 90 | -1.0733581982 | -0.5423163136 | 0.000048 | + | 91 | -1.0733582146 | -0.5423161543 | 0.000046 | + | 92 | -1.0733582296 | -0.5423160085 | 0.000044 | + | 93 | -1.0733582433 | -0.5423158751 | 0.000042 | + | 94 | -1.0733582559 | -0.5423157531 | 0.000040 | + | 95 | -1.0733582674 | -0.5423156413 | 0.000039 | + | 96 | -1.0733582779 | -0.5423155391 | 0.000037 | + | 97 | -1.0733582875 | -0.5423154456 | 0.000035 | + | 98 | -1.0733582963 | -0.5423153600 | 0.000034 | + | 99 | -1.0733583044 | -0.5423152817 | 0.000032 | + | 100 | -1.0733583118 | -0.5423152100 | 0.000031 | + | 101 | -1.0733583185 | -0.5423151444 | 0.000030 | + | 102 | -1.0733583247 | -0.5423150844 | 0.000028 | + | 103 | -1.0733583303 | -0.5423150294 | 0.000027 | + | 104 | -1.0733583355 | -0.5423149792 | 0.000026 | + | 105 | -1.0733583402 | -0.5423149332 | 0.000025 | + | 106 | -1.0733583446 | -0.5423148911 | 0.000024 | + | 107 | -1.0733583485 | -0.5423148526 | 0.000023 | + | 108 | -1.0733583521 | -0.5423148173 | 0.000022 | + | 109 | -1.0733583555 | -0.5423147851 | 0.000021 | + | 110 | -1.0733583585 | -0.5423147555 | 0.000020 | + | 111 | -1.0733583613 | -0.5423147285 | 0.000019 | + | 112 | -1.0733583638 | -0.5423147038 | 0.000018 | + | 113 | -1.0733583661 | -0.5423146812 | 0.000017 | + | 114 | -1.0733583683 | -0.5423146605 | 0.000017 | + | 115 | -1.0733583702 | -0.5423146415 | 0.000016 | + | 116 | -1.0733583720 | -0.5423146242 | 0.000015 | + | 117 | -1.0733583736 | -0.5423146084 | 0.000015 | + | 118 | -1.0733583751 | -0.5423145938 | 0.000014 | + | 119 | -1.0733583765 | -0.5423145806 | 0.000013 | + | 120 | -1.0733583777 | -0.5423145684 | 0.000013 | + | 121 | -1.0733583789 | -0.5423145573 | 0.000012 | + | 122 | -1.0733583799 | -0.5423145471 | 0.000012 | + | 123 | -1.0733583809 | -0.5423145378 | 0.000011 | + | 124 | -1.0733583818 | -0.5423145293 | 0.000011 | + | 125 | -1.0733583826 | -0.5423145215 | 0.000010 | + | 126 | -1.0733583833 | -0.5423145143 | 0.000010 | + | 127 | -1.0733583840 | -0.5423145078 | 0.000009 | + | 128 | -1.0733583846 | -0.5423145018 | 0.000009 | + | 129 | -1.0733583852 | -0.5423144963 | 0.000009 | + | 130 | -1.0733583857 | -0.5423144913 | 0.000008 | + | 131 | -1.0733583861 | -0.5423144868 | 0.000008 | + | 132 | -1.0733583866 | -0.5423144826 | 0.000007 | + | 133 | -1.0733583870 | -0.5423144787 | 0.000007 | + | 134 | -1.0733583873 | -0.5423144752 | 0.000007 | + | 135 | -1.0733583877 | -0.5423144720 | 0.000007 | + | 136 | -1.0733583880 | -0.5423144691 | 0.000006 | + | 137 | -1.0733583882 | -0.5423144664 | 0.000006 | + | 138 | -1.0733583885 | -0.5423144639 | 0.000006 | + | 139 | -1.0733583887 | -0.5423144617 | 0.000005 | + | 140 | -1.0733583889 | -0.5423144596 | 0.000005 | + | 141 | -1.0733583891 | -0.5423144577 | 0.000005 | + | 142 | -1.0733583893 | -0.5423144560 | 0.000005 | + | 143 | -1.0733583895 | -0.5423144544 | 0.000005 | + | 144 | -1.0733583896 | -0.5423144530 | 0.000004 | + | 145 | -1.0733583897 | -0.5423144516 | 0.000004 | + | 146 | -1.0733583899 | -0.5423144504 | 0.000004 | + | 147 | -1.0733583900 | -0.5423144493 | 0.000004 | + | 148 | -1.0733583901 | -0.5423144483 | 0.000004 | + | 149 | -1.0733583902 | -0.5423144474 | 0.000004 | + | 150 | -1.0733583903 | -0.5423144465 | 0.000003 | + | 151 | -1.0733583904 | -0.5423144458 | 0.000003 | + | 152 | -1.0733583904 | -0.5423144451 | 0.000003 | + | 153 | -1.0733583905 | -0.5423144444 | 0.000003 | + | 154 | -1.0733583906 | -0.5423144438 | 0.000003 | + | 155 | -1.0733583906 | -0.5423144433 | 0.000003 | + | 156 | -1.0733583907 | -0.5423144428 | 0.000003 | + | 157 | -1.0733583907 | -0.5423144423 | 0.000002 | + | 158 | -1.0733583908 | -0.5423144419 | 0.000002 | + | 159 | -1.0733583908 | -0.5423144415 | 0.000002 | + | 160 | -1.0733583908 | -0.5423144412 | 0.000002 | + | 161 | -1.0733583909 | -0.5423144408 | 0.000002 | + | 162 | -1.0733583909 | -0.5423144405 | 0.000002 | + | 163 | -1.0733583909 | -0.5423144403 | 0.000002 | + | 164 | -1.0733583909 | -0.5423144400 | 0.000002 | + | 165 | -1.0733583910 | -0.5423144398 | 0.000002 | + | 166 | -1.0733583910 | -0.5423144396 | 0.000002 | + | 167 | -1.0733583910 | -0.5423144394 | 0.000002 | + | 168 | -1.0733583910 | -0.5423144392 | 0.000002 | + | 169 | -1.0733583910 | -0.5423144391 | 0.000001 | + | 170 | -1.0733583911 | -0.5423144389 | 0.000001 | + | 171 | -1.0733583911 | -0.5423144388 | 0.000001 | + | 172 | -1.0733583911 | -0.5423144387 | 0.000001 | + | 173 | -1.0733583911 | -0.5423144386 | 0.000001 | + | 174 | -1.0733583911 | -0.5423144385 | 0.000001 | + | 175 | -1.0733583911 | -0.5423144384 | 0.000001 | + | 176 | -1.0733583911 | -0.5423144383 | 0.000001 | + | 177 | -1.0733583911 | -0.5423144382 | 0.000001 | + | 178 | -1.0733583911 | -0.5423144382 | 0.000001 | + | 179 | -1.0733583911 | -0.5423144381 | 0.000001 | + | 180 | -1.0733583912 | -0.5423144380 | 0.000001 | + | 181 | -1.0733583912 | -0.5423144380 | 0.000001 | + | 182 | -1.0733583912 | -0.5423144379 | 0.000001 | + | 183 | -1.0733583912 | -0.5423144379 | 0.000001 | + | 184 | -1.0733583912 | -0.5423144378 | 0.000001 | + | 185 | -1.0733583912 | -0.5423144378 | 0.000001 | + | 186 | -1.0733583912 | -0.5423144378 | 0.000001 | + | 187 | -1.0733583912 | -0.5423144377 | 0.000001 | + | 188 | -1.0733583912 | -0.5423144377 | 0.000001 | + | 189 | -1.0733583912 | -0.5423144377 | 0.000001 | + | 190 | -1.0733583912 | -0.5423144377 | 0.000001 | + | 191 | -1.0733583912 | -0.5423144376 | 0.000001 | + | 192 | -1.0733583912 | -0.5423144376 | 0.000001 | + | 193 | -1.0733583912 | -0.5423144376 | 0.000001 | + | 194 | -1.0733583912 | -0.5423144376 | 0.000000 | + | 195 | -1.0733583912 | -0.5423144376 | 0.000000 | + | 196 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 197 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 198 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 199 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 200 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 201 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 202 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 203 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 204 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 205 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 206 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 207 | -1.0733583912 | -0.5423144375 | 0.000000 | + | 208 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 209 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 210 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 211 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 212 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 213 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 214 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 215 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 216 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 217 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 218 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 219 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 220 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 221 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 222 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 223 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 224 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 225 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 226 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 227 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 228 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 229 | -1.0733583912 | -0.5423144374 | 0.000000 | + | 230 | -1.0733583912 | -0.5423144374 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.0758269248 au + One-electron a energy: -1.0379134624 au + One-electron b energy: -1.0379134624 au + Kinetic energy: 0.8424259534 au + Kinetic a energy: 0.4212129767 au + Kinetic b energy: 0.4212129767 au + Potential energy: -2.9182528783 au + Potential a energy: -1.4591264391 au + Potential b energy: -1.4591264391 au + ------------------------------------------------- + Two-electron energy: 0.5423144374 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5423144374 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.0846288748 au + Hartree aa energy: 0.2711572187 au + Hartree ab energy: 0.5423144374 au + Hartree bb energy: 0.2711572187 au + Exchange energy: -0.5423144374 au + Exchange a energy: -0.2711572187 au + Exchange b energy: -0.2711572187 au + ------------------------------------------------- + Electronic energy: -1.5335124874 au + Nuclear repulsion: 0.4601540962 au + UHF energy: -1.0733583912 au + ------------------------------------------------- + UHF HOMO a energy: -13.485936 eV + UHF LUMO a energy: 2.338017 eV + UHF HOMOa-LUMOa gap: 15.823953 eV + ------------------------------------------------- + UHF HOMO b energy: -13.485936 eV + UHF LUMO b energy: 2.338017 eV + UHF HOMOb-LUMOb gap : 15.823953 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + 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0.00000000 + 62 1.10463865 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916 + 64 -1.10342583 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -1.31255184 0.00000000 0.00000000 0.00000000 0.00000000 + 67 2.47004712 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916 + 69 1.31399452 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -1.97323618 0.25485666 -0.07746980 1.92682981 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49559903 + 2 0.08592054 + 3 0.23200465 + 4 0.37662804 + 5 0.43858252 + 6 0.43858252 + 7 0.66694164 + 8 0.70133127 + 9 0.70133127 + 10 1.00685573 + 11 1.12985309 + 12 1.25065988 + 13 1.71920542 + 14 1.71920542 + 15 1.82769988 + 16 1.92300683 + 17 1.92300683 + 18 2.05123133 + 19 2.05123133 + 20 2.17223653 + 21 2.17223653 + 22 2.36149613 + 23 2.36149613 + 24 2.42454532 + 25 2.90830710 + 26 3.03451634 + 27 3.03451634 + 28 3.16749487 + 29 3.16919314 + 30 4.31180145 + 31 4.36252379 + 32 4.41531983 + 33 4.41531983 + 34 4.59734060 + 35 4.59734060 + 36 5.39557759 + 37 5.62549735 + 38 5.62549735 + 39 5.91735145 + 40 5.91735145 + 41 6.02043840 + 42 6.02043840 + 43 6.25408480 + 44 6.25408480 + 45 7.04498112 + 46 7.04498112 + 47 7.05397205 + 48 8.10466200 + 49 8.10466200 + 50 8.27232070 + 51 8.27232070 + 52 8.38366156 + 53 8.38366156 + 54 8.40700420 + 55 8.40700420 + 56 8.63698060 + 57 8.76306831 + 58 8.76306831 + 59 9.03278464 + 60 9.57339978 + 61 9.69265875 + 62 9.69265875 + 63 9.71832128 + 64 9.76693597 + 65 9.89146536 + 66 9.89146536 + 67 10.45734884 + 68 12.00003706 + 69 22.62600223 + 70 25.41113445 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49559903 + 2 0.08592054 + 3 0.23200465 + 4 0.37662804 + 5 0.43858252 + 6 0.43858252 + 7 0.66694164 + 8 0.70133127 + 9 0.70133127 + 10 1.00685573 + 11 1.12985309 + 12 1.25065988 + 13 1.71920542 + 14 1.71920542 + 15 1.82769988 + 16 1.92300683 + 17 1.92300683 + 18 2.05123133 + 19 2.05123133 + 20 2.17223653 + 21 2.17223653 + 22 2.36149613 + 23 2.36149613 + 24 2.42454532 + 25 2.90830710 + 26 3.03451634 + 27 3.03451634 + 28 3.16749487 + 29 3.16919314 + 30 4.31180145 + 31 4.36252379 + 32 4.41531983 + 33 4.41531983 + 34 4.59734060 + 35 4.59734060 + 36 5.39557759 + 37 5.62549735 + 38 5.62549735 + 39 5.91735145 + 40 5.91735145 + 41 6.02043840 + 42 6.02043840 + 43 6.25408480 + 44 6.25408480 + 45 7.04498112 + 46 7.04498112 + 47 7.05397205 + 48 8.10466200 + 49 8.10466200 + 50 8.27232070 + 51 8.27232070 + 52 8.38366156 + 53 8.38366156 + 54 8.40700420 + 55 8.40700420 + 56 8.63698060 + 57 8.76306831 + 58 8.76306831 + 59 9.03278464 + 60 9.57339978 + 61 9.69265875 + 62 9.69265875 + 63 9.71832128 + 64 9.76693597 + 65 9.89146536 + 66 9.89146536 + 67 10.45734884 + 68 12.00003706 + 69 22.62600223 + 70 25.41113445 + + Total CPU time for UHF = 18.665 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.509 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.167406 | 4.555336 | + | 2 | 0.372040 | 10.123738 | + | 3 | 0.422681 | 11.501747 | + | 4 | 0.509431 | 13.862324 | + | 5 | 0.519682 | 14.141257 | + | 6 | 0.519682 | 14.141257 | + | 7 | 0.546355 | 14.867079 | + | 8 | 0.642565 | 17.485084 | + | 9 | 0.642565 | 17.485084 | + | 10 | 0.647296 | 17.613834 | + | 11 | 0.787050 | 21.416723 | + | 12 | 0.832531 | 22.654322 | + | 13 | 0.832531 | 22.654322 | + | 14 | 0.855505 | 23.279468 | + | 15 | 0.879268 | 23.926114 | + | 16 | 0.879268 | 23.926114 | + | 17 | 1.153706 | 31.393943 | + | 18 | 1.194608 | 32.506935 | + | 19 | 1.204013 | 32.762854 | + | 20 | 1.297640 | 35.310595 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.741685 3.033468 0.752382 + 3 -0.000000 -0.000000 0.000007 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 -0.462789 1.267260 -0.000000 1.820121 0.779697 + 9 -1.267260 -0.462789 -0.000000 1.820121 0.779697 + 10 -0.000000 0.000000 0.579148 0.335413 0.144741 + 11 0.000000 0.000000 -0.000003 0.000000 0.000000 + 12 -0.000001 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 0.000001 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 -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 -0.052877 0.002796 0.002227 + 19 0.000000 0.000000 0.000002 0.000000 0.000000 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 4.555336 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.646132 + 1A -> 4A = -0.279929 + 1B -> 2B = -0.646132 + 1B -> 4B = -0.279929 + + ------------------------------------------------------------- + Excitation n. 2: 10.123738 eV f = 0.7524 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.706799 + 1B -> 2B = -0.706799 + + ------------------------------------------------------------- + Excitation n. 3: 11.501747 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.699688 + 1B -> 3B = -0.699688 + + ------------------------------------------------------------- + Excitation n. 4: 13.862324 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706898 + 1B -> 3B = 0.706898 + + ------------------------------------------------------------- + Excitation n. 5: 14.141257 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.704582 + 1B -> 5B = 0.687894 + 1B -> 6B = -0.153914 + + ------------------------------------------------------------- + Excitation n. 6: 14.141257 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.704582 + 1B -> 5B = 0.153914 + 1B -> 6B = 0.687894 + + ------------------------------------------------------------- + Excitation n. 7: 14.867079 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.286592 + 1A -> 4A = 0.638864 + 1B -> 2B = -0.286592 + 1B -> 4B = 0.638864 + + ------------------------------------------------------------- + Excitation n. 8: 17.485084 eV f = 0.7797 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.705871 + 1B -> 5B = -0.693920 + 1B -> 6B = 0.135542 + + ------------------------------------------------------------- + Excitation n. 9: 17.485084 eV f = 0.7797 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.705871 + 1B -> 5B = -0.135542 + 1B -> 6B = -0.693920 + + ------------------------------------------------------------- + Excitation n. 10: 17.613834 eV f = 0.1447 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.706616 + 1B -> 4B = 0.706616 + + ------------------------------------------------------------- + Excitation n. 11: 21.416723 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701080 + 1B -> 7B = 0.701080 + + ------------------------------------------------------------- + Excitation n. 12: 22.654322 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.144823 + 1A -> 9A = 0.690734 + 1B -> 8B = 0.532487 + 1B -> 9B = -0.463190 + + ------------------------------------------------------------- + Excitation n. 13: 22.654322 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.690734 + 1A -> 9A = -0.144823 + 1B -> 8B = -0.463190 + 1B -> 9B = -0.532487 + + ------------------------------------------------------------- + Excitation n. 14: 23.279468 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.705413 + 1B -> 7B = 0.705413 + + ------------------------------------------------------------- + Excitation n. 15: 23.926114 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.408505 + 1A -> 9A = 0.576751 + 1B -> 8B = -0.304418 + 1B -> 9B = 0.637846 + + ------------------------------------------------------------- + Excitation n. 16: 23.926114 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.576751 + 1A -> 9A = -0.408505 + 1B -> 8B = 0.637846 + 1B -> 9B = 0.304418 + + ------------------------------------------------------------- + Excitation n. 17: 31.393943 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.696484 + 1B -> 10B = 0.696484 + + ------------------------------------------------------------- + Excitation n. 18: 32.506935 eV f = 0.0022 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.705818 + 1B -> 10B = -0.705818 + + ------------------------------------------------------------- + Excitation n. 19: 32.762854 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.700294 + 1B -> 11B = 0.700294 + + ------------------------------------------------------------- + Excitation n. 20: 35.310595 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.705370 + 1B -> 11B = 0.705370 + +Thomas-Reiche-Kuhn sum rule = 2.458744 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 35.332 seconds + diff --git a/output/H2/CIS/h2_cis_quack_15.out b/output/H2/CIS/h2_cis_quack_15.out new file mode 100644 index 0000000..85be462 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_15.out @@ -0,0 +1,3345 @@ +210 significant shell pairs computed in 0.000103 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.447114 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 2.2676713505 + + ------------------ + Nuclear repulsion energy = 0.4409810089 + ------------------ + + 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 = 1.137 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0203225390 | -0.6247841229 | 1.000000 | + | 2 | -1.0612422356 | -0.5555969719 | 0.014995 | + | 3 | -1.0630009193 | -0.5410376800 | 0.003737 | + | 4 | -1.0630977942 | -0.5377431502 | 0.001437 | + | 5 | -1.0631110886 | -0.5368527449 | 0.001101 | + | 6 | -1.0631190691 | -0.5365031141 | 0.001017 | + | 7 | -1.0631262619 | -0.5362858194 | 0.000973 | + | 8 | -1.0631329893 | -0.5361067796 | 0.000940 | + | 9 | -1.0631393069 | -0.5359431174 | 0.000910 | + | 10 | -1.0631452492 | -0.5357888144 | 0.000883 | + | 11 | -1.0631508459 | -0.5356420059 | 0.000857 | + | 12 | -1.0631561241 | -0.5355018972 | 0.000832 | + | 13 | -1.0631611078 | -0.5353679933 | 0.000809 | + | 14 | -1.0631658190 | -0.5352398994 | 0.000787 | + | 15 | -1.0631702777 | -0.5351172679 | 0.000766 | + | 16 | -1.0631745018 | -0.5349997818 | 0.000745 | + | 17 | -1.0631785078 | -0.5348871491 | 0.000726 | + | 18 | -1.0631823107 | -0.5347790996 | 0.000707 | + | 19 | -1.0631859242 | -0.5346753828 | 0.000690 | + | 20 | -1.0631893609 | -0.5345757657 | 0.000673 | + | 21 | -1.0631926323 | -0.5344800317 | 0.000657 | + | 22 | -1.0631957488 | -0.5343879789 | 0.000641 | + | 23 | -1.0631987203 | -0.5342994192 | 0.000626 | + | 24 | -1.0632015557 | -0.5342141768 | 0.000612 | + | 25 | -1.0632042632 | -0.5341320872 | 0.000598 | + | 26 | -1.0632068504 | -0.5340529967 | 0.000584 | + | 27 | -1.0632093245 | -0.5339767612 | 0.000572 | + | 28 | -1.0632116918 | -0.5339032454 | 0.000559 | + | 29 | -1.0632139586 | -0.5338323224 | 0.000547 | + | 30 | -1.0632161303 | -0.5337638729 | 0.000536 | + | 31 | -1.0632182123 | -0.5336977846 | 0.000525 | + | 32 | -1.0632202094 | -0.5336339520 | 0.000514 | + | 33 | -1.0632221261 | -0.5335722755 | 0.000503 | + | 34 | -1.0632239667 | -0.5335126610 | 0.000493 | + | 35 | -1.0632257350 | -0.5334550200 | 0.000484 | + | 36 | -1.0632274349 | -0.5333992686 | 0.000474 | + | 37 | -1.0632290697 | -0.5333453276 | 0.000465 | + | 38 | -1.0632306426 | -0.5332931221 | 0.000456 | + | 39 | -1.0632321568 | -0.5332425810 | 0.000448 | + | 40 | -1.0632336150 | -0.5331936371 | 0.000439 | + | 41 | -1.0632350199 | -0.5331462265 | 0.000431 | + | 42 | -1.0632363741 | -0.5331002888 | 0.000423 | + | 43 | -1.0632376798 | -0.5330557663 | 0.000416 | + | 44 | -1.0632389393 | -0.5330126044 | 0.000408 | + | 45 | -1.0632401547 | -0.5329707512 | 0.000401 | + | 46 | -1.0632413280 | -0.5329301572 | 0.000394 | + | 47 | -1.0632424610 | -0.5328907754 | 0.000388 | + | 48 | -1.0632435555 | -0.5328525608 | 0.000381 | + | 49 | -1.0632446131 | -0.5328154707 | 0.000374 | + | 50 | -1.0632456355 | -0.5327794643 | 0.000368 | + | 51 | -1.0632466241 | -0.5327445028 | 0.000362 | + | 52 | -1.0632475803 | -0.5327105490 | 0.000356 | + | 53 | -1.0632485055 | -0.5326775673 | 0.000350 | + | 54 | -1.0632494009 | -0.5326455240 | 0.000345 | + | 55 | -1.0632502677 | -0.5326143864 | 0.000339 | + | 56 | -1.0632511071 | -0.5325841236 | 0.000334 | + | 57 | -1.0632519201 | -0.5325547060 | 0.000328 | + | 58 | -1.0632527078 | -0.5325261050 | 0.000323 | + | 59 | -1.0632534712 | -0.5324982933 | 0.000318 | + | 60 | -1.0632542111 | -0.5324712450 | 0.000313 | + | 61 | -1.0632549286 | -0.5324449348 | 0.000309 | + | 62 | -1.0632556243 | -0.5324193389 | 0.000304 | + | 63 | -1.0632562992 | -0.5323944341 | 0.000299 | + | 64 | -1.0632569540 | -0.5323701983 | 0.000295 | + | 65 | -1.0632575894 | -0.5323466102 | 0.000290 | + | 66 | -1.0632582061 | -0.5323236494 | 0.000286 | + | 67 | -1.0632588049 | -0.5323012963 | 0.000282 | + | 68 | -1.0632593862 | -0.5322795320 | 0.000278 | + | 69 | -1.0632599509 | -0.5322583382 | 0.000274 | + | 70 | -1.0632604993 | -0.5322376976 | 0.000270 | + | 71 | -1.0632610322 | -0.5322175933 | 0.000266 | + | 72 | -1.0632615500 | -0.5321980090 | 0.000262 | + | 73 | -1.0632620532 | -0.5321789293 | 0.000259 | + | 74 | -1.0632625424 | -0.5321603390 | 0.000255 | + | 75 | -1.0632630179 | -0.5321422236 | 0.000251 | + | 76 | -1.0632634803 | -0.5321245692 | 0.000248 | + | 77 | -1.0632639300 | -0.5321073623 | 0.000244 | + | 78 | -1.0632643675 | -0.5320905898 | 0.000241 | + | 79 | -1.0632647930 | -0.5320742393 | 0.000238 | + | 80 | -1.0632652069 | -0.5320582986 | 0.000235 | + | 81 | -1.0632656098 | -0.5320427560 | 0.000231 | + | 82 | -1.0632660018 | -0.5320276001 | 0.000228 | + | 83 | -1.0632663834 | -0.5320128202 | 0.000225 | + | 84 | -1.0632667549 | -0.5319984056 | 0.000222 | + | 85 | -1.0632671165 | -0.5319843462 | 0.000219 | + | 86 | -1.0632674687 | -0.5319706320 | 0.000216 | + | 87 | -1.0632678116 | -0.5319572536 | 0.000213 | + | 88 | -1.0632681456 | -0.5319442016 | 0.000211 | + | 89 | -1.0632684709 | -0.5319314673 | 0.000208 | + | 90 | -1.0632687878 | -0.5319190418 | 0.000205 | + | 91 | -1.0632690965 | -0.5319069170 | 0.000203 | + | 92 | -1.0632693974 | -0.5318950846 | 0.000200 | + | 93 | -1.0632696905 | -0.5318835369 | 0.000197 | + | 94 | -1.0632699762 | -0.5318722662 | 0.000195 | + | 95 | -1.0632702546 | -0.5318612652 | 0.000192 | + | 96 | -1.0632705261 | -0.5318505267 | 0.000190 | + | 97 | -1.0632707906 | -0.5318400438 | 0.000188 | + | 98 | -1.0632710486 | -0.5318298099 | 0.000185 | + | 99 | -1.0632713001 | -0.5318198184 | 0.000183 | + | 100 | -1.0632715454 | -0.5318100629 | 0.000181 | + | 101 | -1.0632717845 | -0.5318005375 | 0.000178 | + | 102 | -1.0632720178 | -0.5317912362 | 0.000176 | + | 103 | -1.0632722453 | -0.5317821531 | 0.000174 | + | 104 | -1.0632724672 | -0.5317732828 | 0.000172 | + | 105 | -1.0632726837 | -0.5317646197 | 0.000170 | + | 106 | -1.0632728948 | -0.5317561587 | 0.000168 | + | 107 | -1.0632731009 | -0.5317478946 | 0.000165 | + | 108 | -1.0632733019 | -0.5317398224 | 0.000163 | + | 109 | -1.0632734981 | -0.5317319374 | 0.000161 | + | 110 | -1.0632736895 | -0.5317242347 | 0.000160 | + | 111 | -1.0632738763 | -0.5317167100 | 0.000158 | + | 112 | -1.0632740587 | -0.5317093587 | 0.000156 | + | 113 | -1.0632742367 | -0.5317021765 | 0.000154 | + | 114 | -1.0632744104 | -0.5316951593 | 0.000152 | + | 115 | -1.0632745799 | -0.5316883030 | 0.000150 | + | 116 | -1.0632747455 | -0.5316816036 | 0.000148 | + | 117 | -1.0632749071 | -0.5316750573 | 0.000147 | + | 118 | -1.0632750649 | -0.5316686604 | 0.000145 | + | 119 | -1.0632752190 | -0.5316624091 | 0.000143 | + | 120 | -1.0632753694 | -0.5316563001 | 0.000141 | + | 121 | -1.0632755163 | -0.5316503298 | 0.000140 | + | 122 | -1.0632756598 | -0.5316444948 | 0.000138 | + | 123 | -1.0632757999 | -0.5316387920 | 0.000136 | + | 124 | -1.0632759367 | -0.5316332181 | 0.000135 | + | 125 | -1.0632760704 | -0.5316277701 | 0.000133 | + | 126 | -1.0632762009 | -0.5316224449 | 0.000132 | + | 127 | -1.0632763284 | -0.5316172396 | 0.000130 | + | 128 | -1.0632764530 | -0.5316121514 | 0.000129 | + | 129 | -1.0632765746 | -0.5316071774 | 0.000127 | + | 130 | -1.0632766935 | -0.5316023151 | 0.000126 | + | 131 | -1.0632768096 | -0.5315975617 | 0.000124 | + | 132 | -1.0632769231 | -0.5315929146 | 0.000123 | + | 133 | -1.0632770339 | -0.5315883714 | 0.000121 | + | 134 | -1.0632771423 | -0.5315839296 | 0.000120 | + | 135 | -1.0632772481 | -0.5315795869 | 0.000119 | + | 136 | -1.0632773515 | -0.5315753409 | 0.000117 | + | 137 | -1.0632774526 | -0.5315711894 | 0.000116 | + | 138 | -1.0632775513 | -0.5315671302 | 0.000115 | + | 139 | -1.0632776478 | -0.5315631612 | 0.000113 | + | 140 | -1.0632777421 | -0.5315592801 | 0.000112 | + | 141 | -1.0632778343 | -0.5315554851 | 0.000111 | + | 142 | -1.0632779244 | -0.5315517741 | 0.000109 | + | 143 | -1.0632780125 | -0.5315481452 | 0.000108 | + | 144 | -1.0632780985 | -0.5315445964 | 0.000107 | + | 145 | -1.0632781827 | -0.5315411261 | 0.000106 | + | 146 | -1.0632782649 | -0.5315377322 | 0.000105 | + | 147 | -1.0632783453 | -0.5315344132 | 0.000103 | + | 148 | -1.0632784239 | -0.5315311673 | 0.000102 | + | 149 | -1.0632785007 | -0.5315279927 | 0.000101 | + | 150 | -1.0632785758 | -0.5315248880 | 0.000100 | + | 151 | -1.0632786492 | -0.5315218515 | 0.000099 | + | 152 | -1.0632787210 | -0.5315188816 | 0.000098 | + | 153 | -1.0632787911 | -0.5315159768 | 0.000097 | + | 154 | -1.0632788597 | -0.5315131358 | 0.000096 | + | 155 | -1.0632789268 | -0.5315103569 | 0.000094 | + | 156 | -1.0632789924 | -0.5315076388 | 0.000093 | + | 157 | -1.0632790565 | -0.5315049802 | 0.000092 | + | 158 | -1.0632791192 | -0.5315023797 | 0.000091 | + | 159 | -1.0632791806 | -0.5314998360 | 0.000090 | + | 160 | -1.0632792405 | -0.5314973478 | 0.000089 | + | 161 | -1.0632792991 | -0.5314949139 | 0.000088 | + | 162 | -1.0632793565 | -0.5314925330 | 0.000087 | + | 163 | -1.0632794125 | -0.5314902040 | 0.000086 | + | 164 | -1.0632794674 | -0.5314879257 | 0.000085 | + | 165 | -1.0632795210 | -0.5314856970 | 0.000084 | + | 166 | -1.0632795734 | -0.5314835167 | 0.000083 | + | 167 | -1.0632796247 | -0.5314813838 | 0.000083 | + | 168 | -1.0632796749 | -0.5314792973 | 0.000082 | + | 169 | -1.0632797239 | -0.5314772560 | 0.000081 | + | 170 | -1.0632797719 | -0.5314752590 | 0.000080 | + | 171 | -1.0632798188 | -0.5314733054 | 0.000079 | + | 172 | -1.0632798647 | -0.5314713941 | 0.000078 | + | 173 | -1.0632799096 | -0.5314695242 | 0.000077 | + | 174 | -1.0632799535 | -0.5314676947 | 0.000076 | + | 175 | -1.0632799964 | -0.5314659049 | 0.000076 | + | 176 | -1.0632800384 | -0.5314641538 | 0.000075 | + | 177 | -1.0632800795 | -0.5314624406 | 0.000074 | + | 178 | -1.0632801197 | -0.5314607644 | 0.000073 | + | 179 | -1.0632801590 | -0.5314591244 | 0.000072 | + | 180 | -1.0632801974 | -0.5314575198 | 0.000071 | + | 181 | -1.0632802350 | -0.5314559498 | 0.000071 | + | 182 | -1.0632802718 | -0.5314544138 | 0.000070 | + | 183 | -1.0632803078 | -0.5314529108 | 0.000069 | + | 184 | -1.0632803430 | -0.5314514403 | 0.000068 | + | 185 | -1.0632803775 | -0.5314500014 | 0.000068 | + | 186 | -1.0632804112 | -0.5314485936 | 0.000067 | + | 187 | -1.0632804441 | -0.5314472161 | 0.000066 | + | 188 | -1.0632804764 | -0.5314458682 | 0.000065 | + | 189 | -1.0632805079 | -0.5314445493 | 0.000065 | + | 190 | -1.0632805388 | -0.5314432588 | 0.000064 | + | 191 | -1.0632805690 | -0.5314419961 | 0.000063 | + | 192 | -1.0632805985 | -0.5314407605 | 0.000063 | + | 193 | -1.0632806274 | 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---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.0356470325 au + One-electron a energy: -1.0178235162 au + One-electron b energy: -1.0178235162 au + Kinetic energy: 0.8213271488 au + Kinetic a energy: 0.4106635744 au + Kinetic b energy: 0.4106635744 au + Potential energy: -2.8569741813 au + Potential a energy: -1.4284870907 au + Potential b energy: -1.4284870907 au + ------------------------------------------------- + Two-electron energy: 0.5313840753 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5313840753 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.0627681509 au + Hartree aa energy: 0.2656920378 au + Hartree ab energy: 0.5313840753 au + Hartree bb energy: 0.2656920378 au + Exchange energy: -0.5313840756 au + Exchange a energy: -0.2656920378 au + Exchange b energy: -0.2656920378 au + ------------------------------------------------- + Electronic energy: -1.5042629572 au + Nuclear repulsion: 0.4409810089 au + UHF energy: -1.0632819483 au + ------------------------------------------------- + UHF HOMO a energy: -13.236691 eV + UHF LUMO a energy: 2.111540 eV + UHF HOMOa-LUMOa gap: 15.348232 eV + ------------------------------------------------- + UHF HOMO b energy: -13.236691 eV + UHF LUMO b energy: 2.111540 eV + UHF HOMOb-LUMOb gap : 15.348232 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 0.67308741 -0.55127115 -0.10429000 0.19947726 0.00000000 + 2 -0.02625076 -0.03883528 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0.00000000 + 67 -0.01704657 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181 + 69 -0.00849076 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -1.70553270 0.69952510 -0.07242667 1.68352437 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.48643944 + 2 0.07759768 + 3 0.23447388 + 4 0.36720435 + 5 0.43687274 + 6 0.43687274 + 7 0.65655834 + 8 0.69347713 + 9 0.69347713 + 10 0.99782264 + 11 1.13811589 + 12 1.24449794 + 13 1.72307488 + 14 1.72307488 + 15 1.80376024 + 16 1.92671386 + 17 1.92671386 + 18 2.03363956 + 19 2.03363956 + 20 2.13698804 + 21 2.13698804 + 22 2.33809331 + 23 2.33809331 + 24 2.41033418 + 25 2.87231922 + 26 2.99176209 + 27 2.99176209 + 28 3.13531442 + 29 3.15548505 + 30 4.20699509 + 31 4.38868739 + 32 4.42345967 + 33 4.42345967 + 34 4.58054066 + 35 4.58054066 + 36 5.24949412 + 37 5.63090800 + 38 5.63090800 + 39 5.89875056 + 40 5.89875056 + 41 5.94378396 + 42 5.94378396 + 43 6.21695665 + 44 6.21695665 + 45 6.84579401 + 46 6.90617385 + 47 6.90617385 + 48 8.10312719 + 49 8.10312719 + 50 8.26355427 + 51 8.26355427 + 52 8.38463303 + 53 8.38463303 + 54 8.42764802 + 55 8.42764802 + 56 8.49153917 + 57 8.49153917 + 58 8.64871291 + 59 9.06512792 + 60 9.52406083 + 61 9.66782665 + 62 9.67820919 + 63 9.67820919 + 64 9.76209128 + 65 9.85506199 + 66 9.85506199 + 67 10.31228986 + 68 11.62039823 + 69 22.67523597 + 70 24.98456059 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.48643944 + 2 0.07759768 + 3 0.23447388 + 4 0.36720435 + 5 0.43687274 + 6 0.43687274 + 7 0.65655834 + 8 0.69347713 + 9 0.69347713 + 10 0.99782264 + 11 1.13811589 + 12 1.24449794 + 13 1.72307488 + 14 1.72307488 + 15 1.80376024 + 16 1.92671386 + 17 1.92671386 + 18 2.03363956 + 19 2.03363956 + 20 2.13698804 + 21 2.13698804 + 22 2.33809331 + 23 2.33809331 + 24 2.41033418 + 25 2.87231922 + 26 2.99176209 + 27 2.99176209 + 28 3.13531442 + 29 3.15548505 + 30 4.20699509 + 31 4.38868739 + 32 4.42345967 + 33 4.42345967 + 34 4.58054066 + 35 4.58054066 + 36 5.24949412 + 37 5.63090800 + 38 5.63090800 + 39 5.89875056 + 40 5.89875056 + 41 5.94378396 + 42 5.94378396 + 43 6.21695665 + 44 6.21695665 + 45 6.84579401 + 46 6.90617385 + 47 6.90617385 + 48 8.10312719 + 49 8.10312719 + 50 8.26355427 + 51 8.26355427 + 52 8.38463303 + 53 8.38463303 + 54 8.42764802 + 55 8.42764802 + 56 8.49153917 + 57 8.49153917 + 58 8.64871291 + 59 9.06512792 + 60 9.52406083 + 61 9.66782665 + 62 9.67820919 + 63 9.67820919 + 64 9.76209128 + 65 9.85506199 + 66 9.85506199 + 67 10.31228986 + 68 11.62039823 + 69 22.67523597 + 70 24.98456059 + + Total CPU time for UHF = 67.949 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.584 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.147720 | 4.019653 | + | 2 | 0.360495 | 9.809581 | + | 3 | 0.417484 | 11.360311 | + | 4 | 0.503891 | 13.711572 | + | 5 | 0.513030 | 13.960265 | + | 6 | 0.513030 | 13.960265 | + | 7 | 0.534387 | 14.541398 | + | 8 | 0.632300 | 17.205768 | + | 9 | 0.635084 | 17.281508 | + | 10 | 0.635084 | 17.281508 | + | 11 | 0.767861 | 20.894556 | + | 12 | 0.817323 | 22.240500 | + | 13 | 0.817323 | 22.240500 | + | 14 | 0.838922 | 22.828217 | + | 15 | 0.865289 | 23.545707 | + | 16 | 0.865289 | 23.545707 | + | 17 | 1.136864 | 30.935654 | + | 18 | 1.178527 | 32.069343 | + | 19 | 1.206675 | 32.835291 | + | 20 | 1.297964 | 35.319404 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.804411 3.255897 0.782491 + 3 0.000000 -0.000000 0.000025 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 0.000000 0.000000 -0.554343 0.307296 0.129536 + 9 0.431444 1.293371 0.000000 1.858953 0.787060 + 10 -1.293371 0.431444 -0.000000 1.858953 0.787060 + 11 -0.000000 0.000000 -0.000014 0.000000 0.000000 + 12 -0.000003 0.000000 0.000000 0.000000 0.000000 + 13 -0.000000 -0.000003 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 -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 0.068597 0.004706 0.003697 + 19 -0.000000 -0.000000 0.000005 0.000000 0.000000 + 20 -0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 4.019653 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.650217 + 1A -> 4A = 0.270729 + 1B -> 2B = -0.650217 + 1B -> 4B = -0.270729 + + ------------------------------------------------------------- + Excitation n. 2: 9.809581 eV f = 0.7825 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.706754 + 1B -> 2B = -0.706754 + + ------------------------------------------------------------- + Excitation n. 3: 11.360311 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.699951 + 1B -> 3B = -0.699951 + + ------------------------------------------------------------- + Excitation n. 4: 13.711572 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706903 + 1B -> 3B = 0.706903 + + ------------------------------------------------------------- + Excitation n. 5: 13.960265 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.570903 + 1A -> 6A = -0.413693 + 1B -> 5B = -0.577382 + 1B -> 6B = 0.404603 + + ------------------------------------------------------------- + Excitation n. 6: 13.960265 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.413693 + 1A -> 6A = -0.570903 + 1B -> 5B = 0.404603 + 1B -> 6B = 0.577382 + + ------------------------------------------------------------- + Excitation n. 7: 14.541398 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.277134 + 1A -> 4A = 0.643367 + 1B -> 2B = 0.277134 + 1B -> 4B = -0.643367 + + ------------------------------------------------------------- + Excitation n. 8: 17.205768 eV f = 0.1295 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.706577 + 1B -> 4B = 0.706577 + + ------------------------------------------------------------- + Excitation n. 9: 17.281508 eV f = 0.7871 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.176311 + 1A -> 6A = -0.684700 + 1B -> 5B = 0.187130 + 1B -> 6B = -0.681823 + + ------------------------------------------------------------- + Excitation n. 10: 17.281508 eV f = 0.7871 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.684700 + 1A -> 6A = -0.176311 + 1B -> 5B = -0.681823 + 1B -> 6B = -0.187130 + + ------------------------------------------------------------- + Excitation n. 11: 20.894556 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.700937 + 1B -> 7B = -0.700937 + + ------------------------------------------------------------- + Excitation n. 12: 22.240500 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.693970 + 1A -> 9A = 0.128537 + 1B -> 8B = -0.354055 + 1B -> 9B = 0.610542 + + ------------------------------------------------------------- + Excitation n. 13: 22.240500 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.128537 + 1A -> 9A = 0.693970 + 1B -> 8B = 0.610542 + 1B -> 9B = 0.354055 + + ------------------------------------------------------------- + Excitation n. 14: 22.828217 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.705527 + 1B -> 7B = -0.705527 + + ------------------------------------------------------------- + Excitation n. 15: 23.545707 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.687510 + 1A -> 9A = -0.163927 + 1B -> 8B = 0.571901 + 1B -> 9B = -0.415298 + + ------------------------------------------------------------- + Excitation n. 16: 23.545707 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.163927 + 1A -> 9A = -0.687510 + 1B -> 8B = 0.415298 + 1B -> 9B = 0.571901 + + ------------------------------------------------------------- + Excitation n. 17: 30.935654 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.697515 + 1B -> 10B = -0.697515 + + ------------------------------------------------------------- + Excitation n. 18: 32.069343 eV f = 0.0037 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.705757 + 1B -> 10B = 0.705757 + + ------------------------------------------------------------- + Excitation n. 19: 32.835291 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.700494 + 1B -> 11B = 0.700494 + + ------------------------------------------------------------- + Excitation n. 20: 35.319404 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.705461 + 1B -> 11B = -0.705461 + +Thomas-Reiche-Kuhn sum rule = 2.489845 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 85.678 seconds + diff --git a/output/H2/CIS/h2_cis_quack_16.out b/output/H2/CIS/h2_cis_quack_16.out new file mode 100644 index 0000000..bd4a6fe --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_16.out @@ -0,0 +1,2786 @@ +210 significant shell pairs computed in 0.000091 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.570763 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 2.3621576568 + + ------------------ + Nuclear repulsion energy = 0.4233417685 + ------------------ + + 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 = 1.166 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0120304835 | -0.6119092088 | 1.000000 | + | 2 | -1.0516120717 | -0.5454336114 | 0.013721 | + | 3 | -1.0533551260 | -0.5315482773 | 0.003319 | + | 4 | -1.0534488694 | -0.5286514659 | 0.001157 | + | 5 | -1.0534584823 | -0.5281212884 | 0.000812 | + | 6 | -1.0534631140 | -0.5281221953 | 0.000755 | + | 7 | -1.0534673549 | -0.5282477585 | 0.000740 | + | 8 | -1.0534714919 | -0.5284037851 | 0.000736 | + | 9 | -1.0534755403 | -0.5285674556 | 0.000729 | + | 10 | -1.0534794973 | -0.5287329645 | 0.000721 | + | 11 | -1.0534833593 | -0.5288987051 | 0.000712 | + | 12 | -1.0534871232 | -0.5290641368 | 0.000703 | + | 13 | -1.0534907860 | -0.5292289972 | 0.000693 | + | 14 | -1.0534943451 | -0.5293930997 | 0.000683 | + | 15 | -1.0534977984 | -0.5295562807 | 0.000672 | + | 16 | -1.0535011443 | -0.5297183858 | 0.000662 | + | 17 | -1.0535043813 | -0.5298792661 | 0.000650 | + | 18 | -1.0535075085 | -0.5300387781 | 0.000639 | + | 19 | -1.0535105253 | -0.5301967836 | 0.000627 | + | 20 | -1.0535134316 | -0.5303531501 | 0.000616 | + | 21 | -1.0535162274 | -0.5305077509 | 0.000604 | + | 22 | -1.0535189134 | -0.5306604658 | 0.000591 | + | 23 | -1.0535214902 | -0.5308111814 | 0.000579 | + | 24 | -1.0535239590 | -0.5309597910 | 0.000567 | + | 25 | -1.0535263213 | -0.5311061951 | 0.000554 | + | 26 | -1.0535285785 | -0.5312503014 | 0.000541 | + | 27 | -1.0535307328 | -0.5313920250 | 0.000529 | + | 28 | -1.0535327860 | -0.5315312885 | 0.000516 | + | 29 | -1.0535347407 | -0.5316680221 | 0.000503 | + | 30 | -1.0535365992 | -0.5318021631 | 0.000491 | + | 31 | -1.0535383641 | -0.5319336565 | 0.000478 | + | 32 | -1.0535400382 | -0.5320624544 | 0.000465 | + | 33 | -1.0535416244 | -0.5321885162 | 0.000453 | + | 34 | -1.0535431256 | -0.5323118084 | 0.000440 | + | 35 | -1.0535445448 | -0.5324323040 | 0.000428 | + | 36 | -1.0535458850 | -0.5325499828 | 0.000416 | + | 37 | -1.0535471493 | -0.5326648310 | 0.000404 | + | 38 | -1.0535483407 | -0.5327768409 | 0.000392 | + | 39 | -1.0535494625 | -0.5328860106 | 0.000380 | + | 40 | -1.0535505175 | -0.5329923436 | 0.000369 | + | 41 | -1.0535515089 | -0.5330958489 | 0.000357 | + | 42 | -1.0535524396 | -0.5331965403 | 0.000346 | + | 43 | -1.0535533125 | -0.5332944363 | 0.000335 | + | 44 | -1.0535541306 | -0.5333895598 | 0.000324 | + | 45 | -1.0535548966 | -0.5334819376 | 0.000314 | + | 46 | -1.0535556132 | -0.5335716002 | 0.000303 | + | 47 | -1.0535562831 | -0.5336585816 | 0.000293 | + | 48 | -1.0535569089 | -0.5337429189 | 0.000283 | + | 49 | -1.0535574930 | -0.5338246520 | 0.000274 | + | 50 | -1.0535580379 | -0.5339038233 | 0.000264 | + | 51 | -1.0535585457 | -0.5339804774 | 0.000255 | + | 52 | -1.0535590187 | -0.5340546610 | 0.000246 | + | 53 | -1.0535594589 | -0.5341264225 | 0.000238 | + | 54 | -1.0535598685 | -0.5341958117 | 0.000229 | + | 55 | -1.0535602492 | -0.5342628798 | 0.000221 | + | 56 | -1.0535606030 | -0.5343276790 | 0.000213 | + | 57 | -1.0535609314 | -0.5343902621 | 0.000205 | + | 58 | -1.0535612363 | -0.5344506829 | 0.000197 | + | 59 | -1.0535615190 | -0.5345089954 | 0.000190 | + | 60 | -1.0535617812 | -0.5345652540 | 0.000183 | + | 61 | -1.0535620241 | -0.5346195130 | 0.000176 | + | 62 | -1.0535622490 | -0.5346718270 | 0.000170 | + | 63 | -1.0535624573 | -0.5347222502 | 0.000163 | + | 64 | -1.0535626499 | -0.5347708367 | 0.000157 | + | 65 | -1.0535628282 | -0.5348176399 | 0.000151 | + | 66 | -1.0535629929 | -0.5348627131 | 0.000145 | + | 67 | -1.0535631452 | -0.5349061086 | 0.000139 | + | 68 | -1.0535632859 | -0.5349478784 | 0.000134 | + | 69 | -1.0535634158 | -0.5349880736 | 0.000129 | + | 70 | -1.0535635357 | -0.5350267443 | 0.000124 | + | 71 | -1.0535636464 | -0.5350639400 | 0.000119 | + | 72 | -1.0535637485 | -0.5350997093 | 0.000114 | + | 73 | -1.0535638426 | -0.5351340995 | 0.000110 | + | 74 | -1.0535639294 | -0.5351671572 | 0.000105 | + | 75 | -1.0535640094 | -0.5351989279 | 0.000101 | + | 76 | -1.0535640831 | -0.5352294560 | 0.000097 | + | 77 | -1.0535641510 | -0.5352587849 | 0.000093 | + | 78 | -1.0535642136 | -0.5352869570 | 0.000089 | + | 79 | -1.0535642711 | -0.5353140132 | 0.000086 | + | 80 | -1.0535643241 | -0.5353399938 | 0.000082 | + | 81 | -1.0535643729 | -0.5353649377 | 0.000079 | + | 82 | -1.0535644177 | -0.5353888828 | 0.000076 | + | 83 | -1.0535644590 | -0.5354118659 | 0.000072 | + | 84 | -1.0535644970 | -0.5354339226 | 0.000070 | + | 85 | -1.0535645319 | -0.5354550876 | 0.000067 | + | 86 | -1.0535645639 | -0.5354753945 | 0.000064 | + | 87 | -1.0535645934 | -0.5354948756 | 0.000061 | + | 88 | -1.0535646205 | -0.5355135624 | 0.000059 | + | 89 | -1.0535646454 | -0.5355314854 | 0.000056 | + | 90 | -1.0535646683 | -0.5355486741 | 0.000054 | + | 91 | -1.0535646893 | -0.5355651567 | 0.000052 | + | 92 | -1.0535647086 | -0.5355809609 | 0.000050 | + | 93 | -1.0535647263 | -0.5355961130 | 0.000047 | + | 94 | -1.0535647426 | -0.5356106389 | 0.000045 | + | 95 | -1.0535647575 | -0.5356245631 | 0.000044 | + | 96 | -1.0535647712 | -0.5356379095 | 0.000042 | + | 97 | -1.0535647838 | -0.5356507010 | 0.000040 | + | 98 | -1.0535647954 | -0.5356629599 | 0.000038 | + | 99 | -1.0535648060 | -0.5356747075 | 0.000037 | + | 100 | -1.0535648157 | -0.5356859643 | 0.000035 | + | 101 | -1.0535648246 | -0.5356967501 | 0.000034 | + | 102 | -1.0535648328 | -0.5357070839 | 0.000032 | + | 103 | -1.0535648403 | -0.5357169842 | 0.000031 | + | 104 | -1.0535648472 | -0.5357264685 | 0.000030 | + | 105 | -1.0535648535 | -0.5357355539 | 0.000028 | + | 106 | -1.0535648593 | -0.5357442566 | 0.000027 | + | 107 | -1.0535648646 | -0.5357525923 | 0.000026 | + | 108 | -1.0535648694 | -0.5357605762 | 0.000025 | + | 109 | -1.0535648739 | -0.5357682227 | 0.000024 | + | 110 | -1.0535648780 | -0.5357755457 | 0.000023 | + | 111 | -1.0535648817 | -0.5357825587 | 0.000022 | + | 112 | -1.0535648852 | -0.5357892745 | 0.000021 | + | 113 | -1.0535648883 | -0.5357957054 | 0.000020 | + | 114 | -1.0535648912 | -0.5358018633 | 0.000019 | + | 115 | -1.0535648939 | -0.5358077595 | 0.000018 | + | 116 | -1.0535648963 | -0.5358134051 | 0.000018 | + | 117 | -1.0535648985 | -0.5358188104 | 0.000017 | + | 118 | -1.0535649005 | -0.5358239855 | 0.000016 | + | 119 | -1.0535649024 | -0.5358289402 | 0.000015 | + | 120 | -1.0535649041 | -0.5358336835 | 0.000015 | + | 121 | -1.0535649057 | -0.5358382245 | 0.000014 | + | 122 | -1.0535649071 | -0.5358425716 | 0.000014 | + | 123 | -1.0535649084 | -0.5358467331 | 0.000013 | + | 124 | -1.0535649096 | -0.5358507167 | 0.000012 | + | 125 | -1.0535649107 | -0.5358545299 | 0.000012 | + | 126 | -1.0535649118 | -0.5358581800 | 0.000011 | + | 127 | -1.0535649127 | -0.5358616739 | 0.000011 | + | 128 | -1.0535649135 | -0.5358650181 | 0.000010 | + | 129 | -1.0535649143 | -0.5358682191 | 0.000010 | + | 130 | -1.0535649150 | -0.5358712829 | 0.000010 | + | 131 | -1.0535649157 | -0.5358742153 | 0.000009 | + | 132 | -1.0535649163 | -0.5358770220 | 0.000009 | + | 133 | -1.0535649168 | -0.5358797082 | 0.000008 | + | 134 | -1.0535649173 | -0.5358822791 | 0.000008 | + | 135 | -1.0535649178 | -0.5358847397 | 0.000008 | + | 136 | -1.0535649182 | -0.5358870945 | 0.000007 | + | 137 | -1.0535649186 | -0.5358893482 | 0.000007 | + | 138 | -1.0535649189 | -0.5358915051 | 0.000007 | + | 139 | -1.0535649193 | -0.5358935692 | 0.000006 | + | 140 | -1.0535649195 | -0.5358955445 | 0.000006 | + | 141 | -1.0535649198 | -0.5358974349 | 0.000006 | + | 142 | -1.0535649201 | -0.5358992440 | 0.000006 | + | 143 | -1.0535649203 | -0.5359009752 | 0.000005 | + | 144 | -1.0535649205 | -0.5359026319 | 0.000005 | + | 145 | -1.0535649207 | -0.5359042173 | 0.000005 | + | 146 | -1.0535649209 | -0.5359057344 | 0.000005 | + | 147 | -1.0535649210 | -0.5359071862 | 0.000005 | + | 148 | -1.0535649212 | -0.5359085754 | 0.000004 | + | 149 | -1.0535649213 | -0.5359099048 | 0.000004 | + | 150 | -1.0535649214 | -0.5359111769 | 0.000004 | + | 151 | -1.0535649215 | -0.5359123942 | 0.000004 | + | 152 | -1.0535649216 | -0.5359135590 | 0.000004 | + | 153 | -1.0535649217 | -0.5359146736 | 0.000003 | + | 154 | -1.0535649218 | -0.5359157401 | 0.000003 | + | 155 | -1.0535649219 | -0.5359167607 | 0.000003 | + | 156 | -1.0535649220 | -0.5359177372 | 0.000003 | + | 157 | -1.0535649220 | -0.5359186716 | 0.000003 | + | 158 | -1.0535649221 | -0.5359195657 | 0.000003 | + | 159 | -1.0535649222 | -0.5359204212 | 0.000003 | + | 160 | -1.0535649222 | -0.5359212398 | 0.000003 | + | 161 | -1.0535649222 | -0.5359220231 | 0.000002 | + | 162 | -1.0535649223 | -0.5359227725 | 0.000002 | + | 163 | -1.0535649223 | -0.5359234897 | 0.000002 | + | 164 | -1.0535649224 | -0.5359241758 | 0.000002 | + | 165 | -1.0535649224 | -0.5359248324 | 0.000002 | + | 166 | -1.0535649224 | -0.5359254606 | 0.000002 | + | 167 | -1.0535649225 | -0.5359260616 | 0.000002 | + | 168 | -1.0535649225 | -0.5359266367 | 0.000002 | + | 169 | -1.0535649225 | -0.5359271870 | 0.000002 | + | 170 | -1.0535649225 | -0.5359277135 | 0.000002 | + | 171 | -1.0535649225 | -0.5359282173 | 0.000002 | + | 172 | -1.0535649226 | -0.5359286993 | 0.000001 | + | 173 | -1.0535649226 | -0.5359291605 | 0.000001 | + | 174 | -1.0535649226 | -0.5359296018 | 0.000001 | + | 175 | -1.0535649226 | -0.5359300240 | 0.000001 | + | 176 | -1.0535649226 | -0.5359304280 | 0.000001 | + | 177 | -1.0535649226 | -0.5359308145 | 0.000001 | + | 178 | -1.0535649226 | -0.5359311843 | 0.000001 | + | 179 | -1.0535649226 | -0.5359315381 | 0.000001 | + | 180 | -1.0535649227 | -0.5359318767 | 0.000001 | + | 181 | -1.0535649227 | -0.5359322006 | 0.000001 | + | 182 | -1.0535649227 | -0.5359325105 | 0.000001 | + | 183 | -1.0535649227 | -0.5359328070 | 0.000001 | + | 184 | -1.0535649227 | -0.5359330907 | 0.000001 | + | 185 | -1.0535649227 | -0.5359333622 | 0.000001 | + | 186 | -1.0535649227 | -0.5359336219 | 0.000001 | + | 187 | -1.0535649227 | -0.5359338704 | 0.000001 | + | 188 | -1.0535649227 | -0.5359341081 | 0.000001 | + | 189 | -1.0535649227 | -0.5359343356 | 0.000001 | + | 190 | -1.0535649227 | -0.5359345532 | 0.000001 | + | 191 | -1.0535649227 | -0.5359347614 | 0.000001 | + | 192 | -1.0535649227 | -0.5359349607 | 0.000001 | + | 193 | -1.0535649227 | -0.5359351513 | 0.000001 | + | 194 | -1.0535649227 | -0.5359353336 | 0.000001 | + | 195 | -1.0535649227 | -0.5359355081 | 0.000001 | + | 196 | -1.0535649227 | -0.5359356751 | 0.000001 | + | 197 | -1.0535649227 | -0.5359358348 | 0.000000 | + | 198 | -1.0535649227 | -0.5359359876 | 0.000000 | + | 199 | -1.0535649227 | -0.5359361338 | 0.000000 | + | 200 | -1.0535649227 | -0.5359362737 | 0.000000 | + | 201 | -1.0535649227 | -0.5359364076 | 0.000000 | + | 202 | -1.0535649227 | -0.5359365356 | 0.000000 | + | 203 | -1.0535649227 | -0.5359366581 | 0.000000 | + | 204 | -1.0535649227 | -0.5359367754 | 0.000000 | + | 205 | -1.0535649227 | -0.5359368875 | 0.000000 | + | 206 | -1.0535649227 | -0.5359369948 | 0.000000 | + | 207 | -1.0535649227 | -0.5359370975 | 0.000000 | + | 208 | -1.0535649227 | -0.5359371957 | 0.000000 | + | 209 | -1.0535649227 | -0.5359372897 | 0.000000 | + | 210 | -1.0535649227 | -0.5359373796 | 0.000000 | + | 211 | -1.0535649227 | -0.5359374656 | 0.000000 | + | 212 | -1.0535649227 | -0.5359375479 | 0.000000 | + | 213 | -1.0535649227 | -0.5359376267 | 0.000000 | + | 214 | -1.0535649227 | -0.5359377020 | 0.000000 | + | 215 | -1.0535649227 | -0.5359377741 | 0.000000 | + | 216 | -1.0535649227 | -0.5359378430 | 0.000000 | + | 217 | -1.0535649227 | -0.5359379090 | 0.000000 | + | 218 | -1.0535649227 | -0.5359379722 | 0.000000 | + | 219 | -1.0535649227 | -0.5359380326 | 0.000000 | + | 220 | -1.0535649227 | -0.5359380903 | 0.000000 | + | 221 | -1.0535649227 | -0.5359381456 | 0.000000 | + | 222 | -1.0535649227 | -0.5359381985 | 0.000000 | + | 223 | -1.0535649227 | -0.5359382491 | 0.000000 | + | 224 | -1.0535649227 | -0.5359382975 | 0.000000 | + | 225 | -1.0535649227 | -0.5359383439 | 0.000000 | + | 226 | -1.0535649227 | -0.5359383882 | 0.000000 | + | 227 | -1.0535649227 | -0.5359384306 | 0.000000 | + | 228 | -1.0535649227 | -0.5359384712 | 0.000000 | + | 229 | -1.0535649227 | -0.5359385100 | 0.000000 | + | 230 | -1.0535649227 | -0.5359385471 | 0.000000 | + | 231 | -1.0535649227 | -0.5359385826 | 0.000000 | + | 232 | -1.0535649227 | -0.5359386166 | 0.000000 | + | 233 | -1.0535649227 | -0.5359386492 | 0.000000 | + | 234 | -1.0535649227 | -0.5359386803 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.9832083081 au + One-electron a energy: -0.9916041541 au + One-electron b energy: -0.9916041541 au + Kinetic energy: 0.8284485259 au + Kinetic a energy: 0.4142242630 au + Kinetic b energy: 0.4142242630 au + Potential energy: -2.8116568341 au + Potential a energy: -1.4058284170 au + Potential b energy: -1.4058284170 au + ------------------------------------------------- + Two-electron energy: 0.5063016168 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.5063016168 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.0422402971 au + Hartree aa energy: 0.2679693401 au + Hartree ab energy: 0.5063016168 au + Hartree bb energy: 0.2679693401 au + Exchange energy: -0.5359386803 au + Exchange a energy: -0.2679693401 au + Exchange b energy: -0.2679693401 au + ------------------------------------------------- + Electronic energy: -1.4769066913 au + Nuclear repulsion: 0.4233417685 au + UHF energy: -1.0535649227 au + ------------------------------------------------- + UHF HOMO a energy: -13.205754 eV + UHF LUMO a energy: 2.018664 eV + UHF HOMOa-LUMOa gap: 15.224418 eV + ------------------------------------------------- + UHF HOMO b energy: -13.205754 eV + UHF LUMO b energy: 2.018664 eV + UHF HOMOb-LUMOb gap : 15.224418 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.181110 + (exact) : 0.000000 + : 0.098755 + ------------------------------------------------- + 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 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000 + 2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000 + 3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000 + 4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596 + 7 0.00519331 -0.02210496 -0.02633900 0.15056909 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 1.77074704 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.08109171 + 10 -0.00745571 0.10348024 0.08346125 -0.54362596 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94204364 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04314107 + 13 0.02372783 -0.00258251 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0.00000000 0.00000000 + 44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636 + 46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092 + 49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 + 53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917 + 55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 + 59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226 + 61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 + 64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 + 69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.48530252 + 2 0.07418453 + 3 0.23613473 + 4 0.36214258 + 5 0.43533360 + 6 0.43533360 + 7 0.64659301 + 8 0.68630974 + 9 0.68630974 + 10 0.98917397 + 11 1.14381475 + 12 1.24104751 + 13 1.72660250 + 14 1.72660250 + 15 1.78012411 + 16 1.93118329 + 17 1.93118329 + 18 2.01782094 + 19 2.01782094 + 20 2.10454862 + 21 2.10454862 + 22 2.31591148 + 23 2.31591148 + 24 2.39548411 + 25 2.82778251 + 26 2.94750998 + 27 2.94750998 + 28 3.11089418 + 29 3.14735865 + 30 4.10847119 + 31 4.41051154 + 32 4.42923731 + 33 4.42923731 + 34 4.56826563 + 35 4.56826563 + 36 5.13615542 + 37 5.65069428 + 38 5.65069428 + 39 5.80137235 + 40 5.80137235 + 41 5.96709744 + 42 5.96709744 + 43 6.18567066 + 44 6.18567066 + 45 6.65058182 + 46 6.77816203 + 47 6.77816203 + 48 8.10069130 + 49 8.10069130 + 50 8.15661660 + 51 8.15661660 + 52 8.25688742 + 53 8.25688742 + 54 8.35838423 + 55 8.35838423 + 56 8.53387004 + 57 8.53387004 + 58 8.67554239 + 59 9.08877548 + 60 9.40152070 + 61 9.67206248 + 62 9.67206248 + 63 9.70720902 + 64 9.74088271 + 65 9.82975308 + 66 9.82975308 + 67 10.17108323 + 68 11.28009403 + 69 22.68394105 + 70 24.58806439 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.48530252 + 2 0.07418453 + 3 0.23613473 + 4 0.36214258 + 5 0.43533360 + 6 0.43533360 + 7 0.64659301 + 8 0.68630974 + 9 0.68630974 + 10 0.98917397 + 11 1.14381475 + 12 1.24104751 + 13 1.72660250 + 14 1.72660250 + 15 1.78012411 + 16 1.93118329 + 17 1.93118329 + 18 2.01782094 + 19 2.01782094 + 20 2.10454862 + 21 2.10454862 + 22 2.31591148 + 23 2.31591148 + 24 2.39548411 + 25 2.82778251 + 26 2.94750998 + 27 2.94750998 + 28 3.11089418 + 29 3.14735865 + 30 4.10847119 + 31 4.41051154 + 32 4.42923731 + 33 4.42923731 + 34 4.56826563 + 35 4.56826563 + 36 5.13615542 + 37 5.65069428 + 38 5.65069428 + 39 5.80137235 + 40 5.80137235 + 41 5.96709744 + 42 5.96709744 + 43 6.18567066 + 44 6.18567066 + 45 6.65058182 + 46 6.77816203 + 47 6.77816203 + 48 8.10069130 + 49 8.10069130 + 50 8.15661660 + 51 8.15661660 + 52 8.25688742 + 53 8.25688742 + 54 8.35838423 + 55 8.35838423 + 56 8.53387004 + 57 8.53387004 + 58 8.67554239 + 59 9.08877548 + 60 9.40152070 + 61 9.67206248 + 62 9.67206248 + 63 9.70720902 + 64 9.74088271 + 65 9.82975308 + 66 9.82975308 + 67 10.17108323 + 68 11.28009403 + 69 22.68394105 + 70 24.58806439 + + Total CPU time for UHF = 20.204 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.924 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.156298 | 4.253093 | + | 2 | 0.350918 | 9.548952 | + | 3 | 0.421828 | 11.478522 | + | 4 | 0.496944 | 13.522546 | + | 5 | 0.514245 | 13.993315 | + | 6 | 0.514245 | 13.993315 | + | 7 | 0.540709 | 14.713434 | + | 8 | 0.624032 | 16.980765 | + | 9 | 0.630242 | 17.149749 | + | 10 | 0.630242 | 17.149749 | + | 11 | 0.758883 | 20.650253 | + | 12 | 0.814545 | 22.164899 | + | 13 | 0.814545 | 22.164899 | + | 14 | 0.827583 | 22.519692 | + | 15 | 0.859998 | 23.401731 | + | 16 | 0.859998 | 23.401731 | + | 17 | 1.130543 | 30.763646 | + | 18 | 1.169454 | 31.822455 | + | 19 | 1.215244 | 33.068461 | + | 20 | 1.290613 | 35.119364 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.790549 3.206066 0.750043 + 3 -0.000000 0.000000 -0.156840 0.024599 0.006918 + 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 0.000000 0.000000 0.000000 + 8 -0.000000 -0.000000 -0.494239 0.244272 0.101622 + 9 -1.329780 -0.314562 0.000000 1.867265 0.784552 + 10 -0.314562 1.329780 -0.000000 1.867265 0.784552 + 11 -0.000000 0.000000 -0.151143 0.022844 0.011557 + 12 0.033364 -0.000349 0.000000 0.001113 0.000605 + 13 -0.000349 -0.033364 0.000000 0.001113 0.000605 + 14 -0.000000 -0.000000 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 -0.075720 0.005734 0.004470 + 19 0.000000 0.000000 0.046368 0.002150 0.001742 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 4.253093 eV f = 0.0000 = 1.7972 + ------------------------------------------------------------- + 1A -> 2A = 0.654852 + 1A -> 4A = 0.259594 + 1B -> 2B = 0.654852 + 1B -> 4B = 0.259594 + + ------------------------------------------------------------- + Excitation n. 2: 9.548952 eV f = 0.7500 = 0.0506 + ------------------------------------------------------------- + 1A -> 2A = 0.691526 + 1A -> 3A = -0.142127 + 1B -> 2B = -0.691526 + 1B -> 3B = -0.142127 + + ------------------------------------------------------------- + Excitation n. 3: 11.478522 eV f = 0.0069 = 1.9016 + ------------------------------------------------------------- + 1A -> 2A = -0.145458 + 1A -> 3A = -0.685275 + 1B -> 2B = 0.145458 + 1B -> 3B = -0.685275 + + ------------------------------------------------------------- + Excitation n. 4: 13.522546 eV f = 0.0000 = 0.3926 + ------------------------------------------------------------- + 1A -> 3A = -0.674377 + 1A -> 4A = -0.187504 + 1B -> 3B = 0.674377 + 1B -> 4B = -0.187504 + + ------------------------------------------------------------- + Excitation n. 5: 13.993315 eV f = 0.0000 = 1.9368 + ------------------------------------------------------------- + 1A -> 5A = -0.392165 + 1A -> 6A = 0.585376 + 1B -> 6B = 0.699733 + + ------------------------------------------------------------- + Excitation n. 6: 13.993315 eV f = 0.0000 = 1.9368 + ------------------------------------------------------------- + 1A -> 5A = -0.585376 + 1A -> 6A = -0.392165 + 1B -> 5B = 0.699733 + + ------------------------------------------------------------- + Excitation n. 7: 14.713434 eV f = 0.0000 = 1.6088 + ------------------------------------------------------------- + 1A -> 2A = -0.249583 + 1A -> 3A = -0.211141 + 1A -> 4A = 0.621118 + 1B -> 2B = -0.249583 + 1B -> 3B = 0.211141 + 1B -> 4B = 0.621118 + + ------------------------------------------------------------- + Excitation n. 8: 16.980765 eV f = 0.1016 = 0.0593 + ------------------------------------------------------------- + 1A -> 4A = -0.705254 + 1B -> 4B = 0.705254 + + ------------------------------------------------------------- + Excitation n. 9: 17.149749 eV f = 0.7846 = 0.0774 + ------------------------------------------------------------- + 1A -> 5A = 0.692628 + 1A -> 6A = 0.130707 + 1B -> 5B = 0.676190 + 1B -> 6B = 0.198959 + + ------------------------------------------------------------- + Excitation n. 10: 17.149749 eV f = 0.7846 = 0.0774 + ------------------------------------------------------------- + 1A -> 5A = 0.130707 + 1A -> 6A = -0.692628 + 1B -> 5B = -0.198959 + 1B -> 6B = 0.676190 + + ------------------------------------------------------------- + Excitation n. 11: 20.650253 eV f = 0.0116 = 1.9312 + ------------------------------------------------------------- + 1A -> 7A = 0.699201 + 1B -> 7B = 0.699201 + + ------------------------------------------------------------- + Excitation n. 12: 22.164899 eV f = 0.0006 = 1.9221 + ------------------------------------------------------------- + 1A -> 8A = 0.701979 + 1B -> 8B = 0.703544 + + ------------------------------------------------------------- + Excitation n. 13: 22.164899 eV f = 0.0006 = 1.9221 + ------------------------------------------------------------- + 1A -> 9A = -0.701979 + 1B -> 9B = 0.703544 + + ------------------------------------------------------------- + Excitation n. 14: 22.519692 eV f = 0.0000 = 0.0641 + ------------------------------------------------------------- + 1A -> 7A = -0.704269 + 1B -> 7B = 0.704269 + + ------------------------------------------------------------- + Excitation n. 15: 23.401731 eV f = 0.0000 = 0.0634 + ------------------------------------------------------------- + 1A -> 8A = 0.705865 + 1B -> 8B = -0.703785 + + ------------------------------------------------------------- + Excitation n. 16: 23.401731 eV f = 0.0000 = 0.0634 + ------------------------------------------------------------- + 1A -> 9A = -0.705865 + 1B -> 9B = -0.703785 + + ------------------------------------------------------------- + Excitation n. 17: 30.763646 eV f = 0.0000 = 1.9302 + ------------------------------------------------------------- + 1A -> 10A = -0.696738 + 1B -> 10B = 0.696738 + + ------------------------------------------------------------- + Excitation n. 18: 31.822455 eV f = 0.0045 = 0.1132 + ------------------------------------------------------------- + 1A -> 10A = 0.699161 + 1B -> 10B = 0.699161 + + ------------------------------------------------------------- + Excitation n. 19: 33.068461 eV f = 0.0017 = 1.8519 + ------------------------------------------------------------- + 1A -> 11A = 0.694679 + 1B -> 11B = 0.694679 + + ------------------------------------------------------------- + Excitation n. 20: 35.119364 eV f = 0.0000 = 0.5148 + ------------------------------------------------------------- + 1A -> 11A = -0.656461 + 1A -> 12A = 0.251137 + 1B -> 11B = 0.656461 + 1B -> 12B = -0.251137 + +Thomas-Reiche-Kuhn sum rule = 2.446666 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 36.303 seconds + diff --git a/output/H2/CIS/h2_cis_quack_17.out b/output/H2/CIS/h2_cis_quack_17.out new file mode 100644 index 0000000..d239141 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_17.out @@ -0,0 +1,2689 @@ +210 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.428373 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 2.4566439631 + + ------------------ + Nuclear repulsion energy = 0.4070593928 + ------------------ + + 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 | -1.0037232466 | -0.5996547170 | 1.000000 | + | 2 | -1.0420860342 | -0.5358135366 | 0.014676 | + | 3 | -1.0438698610 | -0.5226856219 | 0.004716 | + | 4 | -1.0440202408 | -0.5203246752 | 0.003087 | + | 5 | -1.0440877457 | -0.5203402836 | 0.002886 | + | 6 | -1.0441519738 | -0.5209243527 | 0.002887 | + | 7 | -1.0442172248 | -0.5216710455 | 0.002924 | + | 8 | -1.0442833506 | -0.5224836771 | 0.002942 | + | 9 | -1.0443498817 | -0.5233364214 | 0.002947 | + | 10 | -1.0444163013 | -0.5242200380 | 0.002938 | + | 11 | -1.0444820770 | -0.5251289981 | 0.002918 | + | 12 | -1.0445466774 | -0.5260583586 | 0.002885 | + | 13 | -1.0446095890 | -0.5270030349 | 0.002841 | + | 14 | -1.0446703314 | -0.5279576901 | 0.002785 | + | 15 | -1.0447284726 | -0.5289167957 | 0.002719 | + | 16 | -1.0447836411 | -0.5298747428 | 0.002642 | + | 17 | -1.0448355359 | -0.5308259686 | 0.002556 | + | 18 | -1.0448839317 | -0.5317650825 | 0.002463 | + | 19 | -1.0449286819 | -0.5326869851 | 0.002363 | + | 20 | -1.0449697172 | -0.5335869723 | 0.002258 | + | 21 | -1.0450070405 | -0.5344608217 | 0.002148 | + | 22 | -1.0450407206 | -0.5353048568 | 0.002036 | + | 23 | -1.0450708819 | -0.5361159895 | 0.001923 | + | 24 | -1.0450976950 | -0.5368917398 | 0.001810 | + | 25 | -1.0451213651 | -0.5376302347 | 0.001697 | + | 26 | -1.0451421218 | -0.5383301885 | 0.001586 | + | 27 | -1.0451602093 | -0.5389908689 | 0.001478 | + | 28 | -1.0451758772 | -0.5396120500 | 0.001374 | + | 29 | -1.0451893733 | -0.5401939584 | 0.001273 | + | 30 | -1.0452009380 | -0.5407372139 | 0.001177 | + | 31 | -1.0452107992 | -0.5412427684 | 0.001085 | + | 32 | -1.0452191698 | -0.5417118460 | 0.000999 | + | 33 | -1.0452262451 | -0.5421458853 | 0.000917 | + | 34 | -1.0452322023 | -0.5425464861 | 0.000841 | + | 35 | -1.0452372000 | -0.5429153610 | 0.000769 | + | 36 | -1.0452413788 | -0.5432542932 | 0.000703 | + | 37 | -1.0452448624 | -0.5435650994 | 0.000641 | + | 38 | -1.0452477582 | -0.5438495988 | 0.000584 | + | 39 | -1.0452501593 | -0.5441095881 | 0.000531 | + | 40 | -1.0452521456 | -0.5443468206 | 0.000483 | + | 41 | -1.0452537853 | -0.5445629906 | 0.000439 | + | 42 | -1.0452551361 | -0.5447597215 | 0.000398 | + | 43 | -1.0452562471 | -0.5449385575 | 0.000361 | + | 44 | -1.0452571593 | -0.5451009583 | 0.000327 | + | 45 | -1.0452579072 | -0.5452482958 | 0.000296 | + | 46 | -1.0452585196 | -0.5453818533 | 0.000267 | + | 47 | -1.0452590204 | -0.5455028263 | 0.000242 | + | 48 | -1.0452594296 | -0.5456123241 | 0.000218 | + | 49 | -1.0452597635 | -0.5457113724 | 0.000197 | + | 50 | -1.0452600358 | -0.5458009174 | 0.000178 | + | 51 | -1.0452602577 | -0.5458818290 | 0.000161 | + | 52 | -1.0452604383 | -0.5459549055 | 0.000145 | + | 53 | -1.0452605853 | -0.5460208778 | 0.000131 | + | 54 | -1.0452607048 | -0.5460804139 | 0.000118 | + | 55 | -1.0452608019 | -0.5461341232 | 0.000106 | + | 56 | -1.0452608808 | -0.5461825611 | 0.000096 | + | 57 | -1.0452609449 | -0.5462262328 | 0.000086 | + | 58 | -1.0452609969 | -0.5462655972 | 0.000078 | + | 59 | -1.0452610391 | -0.5463010713 | 0.000070 | + | 60 | -1.0452610733 | -0.5463330329 | 0.000063 | + | 61 | -1.0452611011 | -0.5463618245 | 0.000057 | + | 62 | -1.0452611236 | -0.5463877562 | 0.000051 | + | 63 | -1.0452611418 | -0.5464111087 | 0.000046 | + | 64 | -1.0452611566 | -0.5464321356 | 0.000041 | + | 65 | -1.0452611685 | -0.5464510663 | 0.000037 | + | 66 | -1.0452611782 | -0.5464681078 | 0.000034 | + | 67 | -1.0452611861 | -0.5464834472 | 0.000030 | + | 68 | -1.0452611924 | -0.5464972532 | 0.000027 | + | 69 | -1.0452611976 | -0.5465096783 | 0.000024 | + | 70 | -1.0452612018 | -0.5465208596 | 0.000022 | + | 71 | -1.0452612051 | -0.5465309211 | 0.000020 | + | 72 | -1.0452612079 | -0.5465399743 | 0.000018 | + | 73 | -1.0452612101 | -0.5465481200 | 0.000016 | + | 74 | -1.0452612119 | -0.5465554486 | 0.000014 | + | 75 | -1.0452612133 | -0.5465620420 | 0.000013 | + | 76 | -1.0452612145 | -0.5465679736 | 0.000012 | + | 77 | -1.0452612154 | -0.5465733097 | 0.000010 | + | 78 | -1.0452612162 | -0.5465781099 | 0.000009 | + | 79 | -1.0452612168 | -0.5465824279 | 0.000008 | + | 80 | -1.0452612173 | -0.5465863121 | 0.000008 | + | 81 | -1.0452612177 | -0.5465898060 | 0.000007 | + | 82 | -1.0452612181 | -0.5465929486 | 0.000006 | + | 83 | -1.0452612183 | -0.5465957754 | 0.000006 | + | 84 | -1.0452612185 | -0.5465983179 | 0.000005 | + | 85 | -1.0452612187 | -0.5466006048 | 0.000004 | + | 86 | -1.0452612188 | -0.5466026617 | 0.000004 | + | 87 | -1.0452612190 | -0.5466045118 | 0.000004 | + | 88 | -1.0452612191 | -0.5466061757 | 0.000003 | + | 89 | -1.0452612191 | -0.5466076722 | 0.000003 | + | 90 | -1.0452612192 | -0.5466090182 | 0.000003 | + | 91 | -1.0452612192 | -0.5466102288 | 0.000002 | + | 92 | -1.0452612193 | -0.5466113176 | 0.000002 | + | 93 | -1.0452612193 | -0.5466122968 | 0.000002 | + | 94 | -1.0452612193 | -0.5466131775 | 0.000002 | + | 95 | -1.0452612194 | -0.5466139695 | 0.000002 | + | 96 | -1.0452612194 | -0.5466146819 | 0.000001 | + | 97 | -1.0452612194 | -0.5466153225 | 0.000001 | + | 98 | -1.0452612194 | -0.5466158987 | 0.000001 | + | 99 | -1.0452612194 | -0.5466164169 | 0.000001 | + | 100 | -1.0452612194 | -0.5466168829 | 0.000001 | + | 101 | -1.0452612194 | -0.5466173021 | 0.000001 | + | 102 | -1.0452612194 | -0.5466176790 | 0.000001 | + | 103 | -1.0452612194 | -0.5466180180 | 0.000001 | + | 104 | -1.0452612194 | -0.5466183229 | 0.000001 | + | 105 | -1.0452612194 | -0.5466185971 | 0.000001 | + | 106 | -1.0452612194 | -0.5466188437 | 0.000000 | + | 107 | -1.0452612194 | -0.5466190654 | 0.000000 | + | 108 | -1.0452612194 | -0.5466192649 | 0.000000 | + | 109 | -1.0452612194 | -0.5466194442 | 0.000000 | + | 110 | -1.0452612194 | -0.5466196055 | 0.000000 | + | 111 | -1.0452612194 | -0.5466197506 | 0.000000 | + | 112 | -1.0452612194 | -0.5466198811 | 0.000000 | + | 113 | -1.0452612194 | -0.5466199984 | 0.000000 | + | 114 | -1.0452612194 | -0.5466201039 | 0.000000 | + | 115 | -1.0452612194 | -0.5466201988 | 0.000000 | + | 116 | -1.0452612194 | -0.5466202842 | 0.000000 | + | 117 | -1.0452612194 | -0.5466203609 | 0.000000 | + | 118 | -1.0452612194 | -0.5466204300 | 0.000000 | + | 119 | -1.0452612194 | -0.5466204920 | 0.000000 | + | 120 | -1.0452612194 | -0.5466205479 | 0.000000 | + | 121 | -1.0452612194 | -0.5466205981 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.9296630120 au + One-electron a energy: -0.9648315060 au + One-electron b energy: -0.9648315060 au + Kinetic energy: 0.8470267978 au + Kinetic a energy: 0.4235133989 au + Kinetic b energy: 0.4235133989 au + Potential energy: -2.7766898098 au + Potential a energy: -1.3883449049 au + Potential b energy: -1.3883449049 au + ------------------------------------------------- + Two-electron energy: 0.4773423997 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.4773423997 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.0239629978 au + Hartree aa energy: 0.2733102990 au + Hartree ab energy: 0.4773423997 au + Hartree bb energy: 0.2733102990 au + Exchange energy: -0.5466205981 au + Exchange a energy: -0.2733102990 au + Exchange b energy: -0.2733102990 au + ------------------------------------------------- + Electronic energy: -1.4523206123 au + Nuclear repulsion: 0.4070593928 au + UHF energy: -1.0452612194 au + ------------------------------------------------- + UHF HOMO a energy: -13.265254 eV + UHF LUMO a energy: 1.988416 eV + UHF HOMOa-LUMOa gap: 15.253670 eV + ------------------------------------------------- + UHF HOMO b energy: -13.265254 eV + UHF LUMO b energy: 1.988416 eV + UHF HOMOb-LUMOb gap : 15.253670 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.380160 + (exact) : 0.000000 + : 0.226210 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + 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9.81030280 + 67 10.05360169 + 68 10.98997106 + 69 22.65695496 + 70 24.25461050 + + Total CPU time for UHF = 9.732 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.675 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.175710 | 4.781324 | + | 2 | 0.344285 | 9.368467 | + | 3 | 0.428326 | 11.655351 | + | 4 | 0.492477 | 13.400974 | + | 5 | 0.518769 | 14.116427 | + | 6 | 0.518769 | 14.116427 | + | 7 | 0.551693 | 15.012325 | + | 8 | 0.619972 | 16.870304 | + | 9 | 0.626840 | 17.057193 | + | 10 | 0.626840 | 17.057193 | + | 11 | 0.753905 | 20.514795 | + | 12 | 0.816950 | 22.230329 | + | 13 | 0.816950 | 22.230329 | + | 14 | 0.818348 | 22.268384 | + | 15 | 0.858484 | 23.360533 | + | 16 | 0.858484 | 23.360533 | + | 17 | 1.128245 | 30.701101 | + | 18 | 1.163563 | 31.662156 | + | 19 | 1.224848 | 33.329803 | + | 20 | 1.285132 | 34.970218 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.749972 3.062403 0.702892 + 3 0.000000 -0.000000 -0.129904 0.016875 0.004819 + 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 0.000000 0.000000 0.000000 + 8 -0.000000 -0.000000 -0.429220 0.184230 0.076145 + 9 0.431510 1.294155 -0.000000 1.861038 0.777716 + 10 1.294155 -0.431510 0.000000 1.861038 0.777716 + 11 -0.000000 -0.000000 0.244493 0.059777 0.030044 + 12 0.031636 0.045619 0.000000 0.003082 0.001678 + 13 -0.045619 0.031636 0.000000 0.003082 0.001678 + 14 0.000000 -0.000000 -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 0.082831 0.006861 0.005322 + 19 -0.000000 0.000000 -0.062799 0.003944 0.003220 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 4.781324 eV f = 0.0000 = 1.5378 + ------------------------------------------------------------- + 1A -> 2A = 0.659410 + 1A -> 4A = 0.247821 + 1B -> 2B = -0.659410 + 1B -> 4B = -0.247821 + + ------------------------------------------------------------- + Excitation n. 2: 9.368467 eV f = 0.7029 = 0.0765 + ------------------------------------------------------------- + 1A -> 2A = 0.682612 + 1A -> 3A = -0.175325 + 1B -> 2B = 0.682612 + 1B -> 3B = -0.175325 + + ------------------------------------------------------------- + Excitation n. 3: 11.655351 eV f = 0.0048 = 1.8032 + ------------------------------------------------------------- + 1A -> 2A = -0.180689 + 1A -> 3A = -0.677385 + 1B -> 2B = -0.180689 + 1B -> 3B = -0.677385 + + ------------------------------------------------------------- + Excitation n. 4: 13.400974 eV f = 0.0000 = 0.5982 + ------------------------------------------------------------- + 1A -> 2A = 0.101287 + 1A -> 3A = -0.667438 + 1A -> 4A = -0.204661 + 1B -> 2B = -0.101287 + 1B -> 3B = 0.667438 + 1B -> 4B = 0.204661 + + ------------------------------------------------------------- + Excitation n. 5: 14.116427 eV f = 0.0000 = 1.8509 + ------------------------------------------------------------- + 1A -> 5A = -0.685577 + 1A -> 6A = 0.159284 + 1B -> 5B = -0.290703 + 1B -> 6B = 0.640998 + + ------------------------------------------------------------- + Excitation n. 6: 14.116427 eV f = 0.0000 = 1.8509 + ------------------------------------------------------------- + 1A -> 5A = 0.159284 + 1A -> 6A = 0.685577 + 1B -> 5B = -0.640998 + 1B -> 6B = -0.290703 + + ------------------------------------------------------------- + Excitation n. 7: 15.012325 eV f = 0.0000 = 1.4037 + ------------------------------------------------------------- + 1A -> 2A = 0.232789 + 1A -> 3A = 0.231005 + 1A -> 4A = -0.621468 + 1B -> 2B = -0.232789 + 1B -> 3B = -0.231005 + 1B -> 4B = 0.621468 + + ------------------------------------------------------------- + Excitation n. 8: 16.870304 eV f = 0.0761 = 0.1454 + ------------------------------------------------------------- + 1A -> 4A = -0.703377 + 1B -> 4B = -0.703377 + + ------------------------------------------------------------- + Excitation n. 9: 17.057193 eV f = 0.7777 = 0.1780 + ------------------------------------------------------------- + 1A -> 5A = 0.207403 + 1A -> 6A = 0.670681 + 1B -> 5B = 0.616950 + 1B -> 6B = 0.334964 + + ------------------------------------------------------------- + Excitation n. 10: 17.057193 eV f = 0.7777 = 0.1780 + ------------------------------------------------------------- + 1A -> 5A = 0.670681 + 1A -> 6A = -0.207403 + 1B -> 5B = -0.334964 + 1B -> 6B = 0.616950 + + ------------------------------------------------------------- + Excitation n. 11: 20.514795 eV f = 0.0300 = 1.8400 + ------------------------------------------------------------- + 1A -> 7A = -0.697012 + 1B -> 7B = -0.697012 + + ------------------------------------------------------------- + Excitation n. 12: 22.230329 eV f = 0.0017 = 1.8211 + ------------------------------------------------------------- + 1A -> 8A = 0.345030 + 1A -> 9A = 0.610018 + 1B -> 8B = 0.673560 + 1B -> 9B = -0.193608 + + ------------------------------------------------------------- + Excitation n. 13: 22.230329 eV f = 0.0017 = 1.8211 + ------------------------------------------------------------- + 1A -> 8A = -0.610018 + 1A -> 9A = 0.345030 + 1B -> 8B = 0.193608 + 1B -> 9B = 0.673560 + + ------------------------------------------------------------- + Excitation n. 14: 22.268384 eV f = 0.0000 = 0.1486 + ------------------------------------------------------------- + 1A -> 7A = 0.702601 + 1B -> 7B = -0.702601 + + ------------------------------------------------------------- + Excitation n. 15: 23.360533 eV f = 0.0000 = 0.1496 + ------------------------------------------------------------- + 1A -> 8A = -0.285557 + 1A -> 9A = -0.644793 + 1B -> 8B = 0.693542 + 1B -> 9B = -0.127676 + + ------------------------------------------------------------- + Excitation n. 16: 23.360533 eV f = 0.0000 = 0.1496 + ------------------------------------------------------------- + 1A -> 8A = -0.644793 + 1A -> 9A = 0.285557 + 1B -> 8B = -0.127676 + 1B -> 9B = -0.693542 + + ------------------------------------------------------------- + Excitation n. 17: 30.701101 eV f = 0.0000 = 1.8396 + ------------------------------------------------------------- + 1A -> 10A = 0.695251 + 1B -> 10B = 0.695251 + + ------------------------------------------------------------- + Excitation n. 18: 31.662156 eV f = 0.0053 = 0.2120 + ------------------------------------------------------------- + 1A -> 10A = 0.695909 + 1A -> 11A = 0.107360 + 1B -> 10B = -0.695909 + 1B -> 11B = -0.107360 + + ------------------------------------------------------------- + Excitation n. 19: 33.329803 eV f = 0.0032 = 1.7012 + ------------------------------------------------------------- + 1A -> 10A = -0.104984 + 1A -> 11A = 0.692574 + 1B -> 10B = 0.104984 + 1B -> 11B = -0.692574 + + ------------------------------------------------------------- + Excitation n. 20: 34.970218 eV f = 0.0000 = 0.7504 + ------------------------------------------------------------- + 1A -> 11A = -0.646931 + 1A -> 12A = 0.271081 + 1B -> 11B = -0.646931 + 1B -> 12B = -0.271081 + +Thomas-Reiche-Kuhn sum rule = 2.381231 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 25.555 seconds + diff --git a/output/H2/CIS/h2_cis_quack_18.out b/output/H2/CIS/h2_cis_quack_18.out new file mode 100644 index 0000000..06e59c7 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_18.out @@ -0,0 +1,2643 @@ +210 significant shell pairs computed in 0.000118 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.424570 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 2.5511302694 + + ------------------ + Nuclear repulsion energy = 0.3919831190 + ------------------ + + 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 = 1.144 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9954617686 | -0.5879842662 | 1.000000 | + | 2 | -1.0327202109 | -0.5267063136 | 0.015695 | + | 3 | -1.0346104206 | -0.5144277509 | 0.006288 | + | 4 | -1.0348968544 | -0.5127664681 | 0.005315 | + | 5 | -1.0351137144 | -0.5135627362 | 0.005256 | + | 6 | -1.0353397164 | -0.5150396377 | 0.005428 | + | 7 | -1.0355769293 | -0.5167916525 | 0.005555 | + | 8 | -1.0358221037 | -0.5187147525 | 0.005625 | + | 9 | -1.0360709954 | -0.5207705966 | 0.005641 | + | 10 | -1.0363188630 | -0.5229324859 | 0.005600 | + | 11 | -1.0365607985 | -0.5251729724 | 0.005502 | + | 12 | -1.0367920871 | -0.5274617363 | 0.005348 | + | 13 | -1.0370085629 | -0.5297662974 | 0.005144 | + | 14 | -1.0372069077 | -0.5320536096 | 0.004895 | + | 15 | -1.0373848487 | -0.5342918717 | 0.004609 | + | 16 | -1.0375412311 | -0.5364522162 | 0.004297 | + | 17 | -1.0376759666 | -0.5385100599 | 0.003966 | + | 18 | -1.0377898817 | -0.5404459889 | 0.003628 | + | 19 | -1.0378845014 | -0.5422461417 | 0.003290 | + | 20 | -1.0379618110 | -0.5439021296 | 0.002961 | + | 21 | -1.0380240288 | -0.5454105857 | 0.002645 | + | 22 | -1.0380734166 | -0.5467724635 | 0.002348 | + | 23 | -1.0381121363 | -0.5479922036 | 0.002072 | + | 24 | -1.0381421570 | -0.5490768728 | 0.001819 | + | 25 | -1.0381652042 | -0.5500353521 | 0.001589 | + | 26 | -1.0381827444 | -0.5508776233 | 0.001383 | + | 27 | -1.0381959914 | -0.5516141776 | 0.001200 | + | 28 | -1.0382059294 | -0.5522555528 | 0.001037 | + | 29 | -1.0382133417 | -0.5528119907 | 0.000894 | + | 30 | -1.0382188422 | -0.5532931998 | 0.000769 | + | 31 | -1.0382229063 | -0.5537082047 | 0.000660 | + | 32 | -1.0382258978 | -0.5540652651 | 0.000566 | + | 33 | -1.0382280926 | -0.5543718453 | 0.000484 | + | 34 | -1.0382296985 | -0.5546346220 | 0.000414 | + | 35 | -1.0382308706 | -0.5548595167 | 0.000354 | + | 36 | -1.0382317244 | -0.5550517441 | 0.000302 | + | 37 | -1.0382323453 | -0.5552158698 | 0.000257 | + | 38 | -1.0382327961 | -0.5553558712 | 0.000219 | + | 39 | -1.0382331230 | -0.5554751993 | 0.000186 | + | 40 | -1.0382333598 | -0.5555768379 | 0.000159 | + | 41 | -1.0382335312 | -0.5556633594 | 0.000135 | + | 42 | -1.0382336551 | -0.5557369761 | 0.000115 | + | 43 | -1.0382337446 | -0.5557995866 | 0.000097 | + | 44 | -1.0382338093 | -0.5558528174 | 0.000083 | + | 45 | -1.0382338560 | -0.5558980602 | 0.000070 | + | 46 | -1.0382338897 | -0.5559365037 | 0.000060 | + | 47 | -1.0382339140 | -0.5559691626 | 0.000051 | + | 48 | -1.0382339315 | -0.5559969022 | 0.000043 | + | 49 | -1.0382339442 | -0.5560204599 | 0.000037 | + | 50 | -1.0382339533 | -0.5560404633 | 0.000031 | + | 51 | -1.0382339598 | -0.5560574468 | 0.000026 | + | 52 | -1.0382339646 | -0.5560718650 | 0.000022 | + | 53 | -1.0382339680 | -0.5560841042 | 0.000019 | + | 54 | -1.0382339704 | -0.5560944932 | 0.000016 | + | 55 | -1.0382339722 | -0.5561033110 | 0.000014 | + | 56 | -1.0382339735 | -0.5561107949 | 0.000012 | + | 57 | -1.0382339744 | -0.5561171465 | 0.000010 | + | 58 | -1.0382339751 | -0.5561225369 | 0.000008 | + | 59 | -1.0382339755 | -0.5561271113 | 0.000007 | + | 60 | -1.0382339759 | -0.5561309932 | 0.000006 | + | 61 | -1.0382339761 | -0.5561342874 | 0.000005 | + | 62 | -1.0382339763 | -0.5561370828 | 0.000004 | + | 63 | -1.0382339764 | -0.5561394548 | 0.000004 | + | 64 | -1.0382339765 | -0.5561414677 | 0.000003 | + | 65 | -1.0382339766 | -0.5561431756 | 0.000003 | + | 66 | -1.0382339766 | -0.5561446249 | 0.000002 | + | 67 | -1.0382339767 | -0.5561458547 | 0.000002 | + | 68 | -1.0382339767 | -0.5561468981 | 0.000002 | + | 69 | -1.0382339767 | -0.5561477836 | 0.000001 | + | 70 | -1.0382339767 | -0.5561485348 | 0.000001 | + | 71 | -1.0382339767 | -0.5561491723 | 0.000001 | + | 72 | -1.0382339767 | -0.5561497132 | 0.000001 | + | 73 | -1.0382339767 | -0.5561501722 | 0.000001 | + | 74 | -1.0382339767 | -0.5561505616 | 0.000001 | + | 75 | -1.0382339767 | -0.5561508920 | 0.000001 | + | 76 | -1.0382339767 | -0.5561511724 | 0.000000 | + | 77 | -1.0382339768 | -0.5561514103 | 0.000000 | + | 78 | -1.0382339768 | -0.5561516121 | 0.000000 | + | 79 | -1.0382339768 | -0.5561517834 | 0.000000 | + | 80 | -1.0382339768 | -0.5561519287 | 0.000000 | + | 81 | -1.0382339768 | -0.5561520520 | 0.000000 | + | 82 | -1.0382339768 | -0.5561521567 | 0.000000 | + | 83 | -1.0382339768 | -0.5561522454 | 0.000000 | + | 84 | -1.0382339768 | -0.5561523208 | 0.000000 | + | 85 | -1.0382339768 | -0.5561523847 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.8817344759 au + One-electron a energy: -0.9408672380 au + One-electron b energy: -0.9408672380 au + Kinetic energy: 0.8640592089 au + Kinetic a energy: 0.4320296044 au + Kinetic b energy: 0.4320296044 au + Potential energy: -2.7457936848 au + Potential a energy: -1.3728968424 au + Potential b energy: -1.3728968424 au + ------------------------------------------------- + Two-electron energy: 0.4515173802 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.4515173802 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.0076697648 au + Hartree aa energy: 0.2780761923 au + Hartree ab energy: 0.4515173802 au + Hartree bb energy: 0.2780761923 au + Exchange energy: -0.5561523847 au + Exchange a energy: -0.2780761923 au + Exchange b energy: -0.2780761923 au + ------------------------------------------------- + Electronic energy: -1.4302170958 au + Nuclear repulsion: 0.3919831190 au + UHF energy: -1.0382339768 au + ------------------------------------------------- + UHF HOMO a energy: -13.315887 eV + UHF LUMO a energy: 1.956878 eV + UHF HOMOa-LUMOa gap: 15.272765 eV + ------------------------------------------------- + UHF HOMO b energy: -13.315887 eV + UHF LUMO b energy: 1.956878 eV + UHF HOMOb-LUMOb gap : 15.272765 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.529867 + (exact) : 0.000000 + : 0.335123 + ------------------------------------------------- + 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 -0.38271046 -0.68991316 0.10063846 -0.15945178 0.00000000 + 2 0.02499824 -0.03146830 0.15206509 0.31202475 0.00000000 + 3 0.06712811 0.67086180 -1.28963485 -2.48105221 0.00000000 + 4 0.04583643 -1.25674166 0.45710557 2.50520203 0.00000000 + 5 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4.43385912 + 33 4.45108055 + 34 4.55290680 + 35 4.55290680 + 36 4.98557540 + 37 5.68605595 + 38 5.68605595 + 39 5.72129903 + 40 5.72129903 + 41 6.00456724 + 42 6.00456724 + 43 6.13915853 + 44 6.13915853 + 45 6.30599267 + 46 6.55906991 + 47 6.55906991 + 48 7.63940860 + 49 7.63940860 + 50 8.09489862 + 51 8.09489862 + 52 8.24465327 + 53 8.24465327 + 54 8.29718470 + 55 8.29718470 + 56 8.60311174 + 57 8.60311174 + 58 8.62733856 + 59 9.07771660 + 60 9.21333265 + 61 9.64221965 + 62 9.68045387 + 63 9.68045387 + 64 9.79409634 + 65 9.79409634 + 66 9.80610225 + 67 9.97659696 + 68 10.75374166 + 69 22.61256424 + 70 23.99460212 + + Total CPU time for UHF = 6.848 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.070 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.192823 | 5.246980 | + | 2 | 0.339290 | 9.232554 | + | 3 | 0.433238 | 11.788998 | + | 4 | 0.489542 | 13.321124 | + | 5 | 0.523082 | 14.233798 | + | 6 | 0.523082 | 14.233798 | + | 7 | 0.560672 | 15.256657 | + | 8 | 0.617214 | 16.795251 | + | 9 | 0.623835 | 16.975415 | + | 10 | 0.623835 | 16.975415 | + | 11 | 0.748250 | 20.360911 | + | 12 | 0.808864 | 22.010299 | + | 13 | 0.818869 | 22.282573 | + | 14 | 0.818869 | 22.282573 | + | 15 | 0.856843 | 23.315892 | + | 16 | 0.856843 | 23.315892 | + | 17 | 1.125070 | 30.614726 | + | 18 | 1.157349 | 31.493062 | + | 19 | 1.232751 | 33.544861 | + | 20 | 1.281864 | 34.881283 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.708877 2.920260 0.660544 + 3 0.000000 -0.000000 -0.071306 0.005085 0.001469 + 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 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.376897 0.142051 0.058451 + 9 -0.546711 -1.247162 0.000000 1.854306 0.771187 + 10 1.247162 -0.546711 -0.000000 1.854306 0.771187 + 11 -0.000000 -0.000000 -0.314423 0.098862 0.049316 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.001639 0.072498 -0.000000 0.005259 0.002871 + 14 -0.072498 -0.001639 -0.000000 0.005259 0.002871 + 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 -0.091362 0.008347 0.006440 + 19 0.000000 -0.000000 0.069691 0.004857 0.003992 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 5.246980 eV f = 0.0000 = 1.3187 + ------------------------------------------------------------- + 1A -> 2A = 0.663559 + 1A -> 4A = 0.236335 + 1B -> 2B = -0.663559 + 1B -> 4B = 0.236335 + + ------------------------------------------------------------- + Excitation n. 2: 9.232554 eV f = 0.6605 = 0.0862 + ------------------------------------------------------------- + 1A -> 2A = 0.679525 + 1A -> 3A = 0.181853 + 1B -> 2B = 0.679525 + 1B -> 3B = -0.181853 + + ------------------------------------------------------------- + Excitation n. 3: 11.788998 eV f = 0.0015 = 1.7211 + ------------------------------------------------------------- + 1A -> 2A = 0.188664 + 1A -> 3A = -0.675582 + 1B -> 2B = 0.188664 + 1B -> 3B = 0.675582 + + ------------------------------------------------------------- + Excitation n. 4: 13.321124 eV f = 0.0000 = 0.7027 + ------------------------------------------------------------- + 1A -> 2A = 0.100052 + 1A -> 3A = 0.669158 + 1A -> 4A = -0.198801 + 1B -> 2B = -0.100052 + 1B -> 3B = 0.669158 + 1B -> 4B = -0.198801 + + ------------------------------------------------------------- + Excitation n. 5: 14.233798 eV f = 0.0000 = 1.7728 + ------------------------------------------------------------- + 1A -> 5A = 0.276831 + 1A -> 6A = 0.646206 + 1B -> 5B = 0.685728 + 1B -> 6B = -0.154902 + + ------------------------------------------------------------- + Excitation n. 6: 14.233798 eV f = 0.0000 = 1.7728 + ------------------------------------------------------------- + 1A -> 5A = -0.646206 + 1A -> 6A = 0.276831 + 1B -> 5B = -0.154902 + 1B -> 6B = -0.685728 + + ------------------------------------------------------------- + Excitation n. 7: 15.256657 eV f = 0.0000 = 1.2983 + ------------------------------------------------------------- + 1A -> 2A = -0.220818 + 1A -> 3A = 0.224779 + 1A -> 4A = 0.628634 + 1B -> 2B = 0.220818 + 1B -> 3B = 0.224779 + 1B -> 4B = 0.628634 + + ------------------------------------------------------------- + Excitation n. 8: 16.795251 eV f = 0.0585 = 0.2292 + ------------------------------------------------------------- + 1A -> 4A = -0.701475 + 1B -> 4B = 0.701475 + + ------------------------------------------------------------- + Excitation n. 9: 16.975415 eV f = 0.7712 = 0.2655 + ------------------------------------------------------------- + 1A -> 5A = -0.361164 + 1A -> 6A = -0.599054 + 1B -> 5B = 0.697015 + + ------------------------------------------------------------- + Excitation n. 10: 16.975415 eV f = 0.7712 = 0.2655 + ------------------------------------------------------------- + 1A -> 5A = -0.599054 + 1A -> 6A = 0.361164 + 1B -> 6B = 0.697015 + + ------------------------------------------------------------- + Excitation n. 11: 20.360911 eV f = 0.0493 = 1.7584 + ------------------------------------------------------------- + 1A -> 7A = -0.695020 + 1B -> 7B = -0.695020 + + ------------------------------------------------------------- + Excitation n. 12: 22.010299 eV f = 0.0000 = 0.2230 + ------------------------------------------------------------- + 1A -> 7A = -0.701153 + 1B -> 7B = 0.701153 + + ------------------------------------------------------------- + Excitation n. 13: 22.282573 eV f = 0.0029 = 1.7332 + ------------------------------------------------------------- + 1A -> 8A = -0.697284 + 1B -> 8B = 0.698228 + + ------------------------------------------------------------- + Excitation n. 14: 22.282573 eV f = 0.0029 = 1.7332 + ------------------------------------------------------------- + 1A -> 9A = -0.697284 + 1B -> 9B = -0.698228 + + ------------------------------------------------------------- + Excitation n. 15: 23.315892 eV f = 0.0000 = 0.2280 + ------------------------------------------------------------- + 1A -> 8A = -0.698472 + 1B -> 8B = -0.701248 + + ------------------------------------------------------------- + Excitation n. 16: 23.315892 eV f = 0.0000 = 0.2280 + ------------------------------------------------------------- + 1A -> 9A = 0.698472 + 1B -> 9B = -0.701248 + + ------------------------------------------------------------- + Excitation n. 17: 30.614726 eV f = 0.0000 = 1.7611 + ------------------------------------------------------------- + 1A -> 10A = 0.693925 + 1B -> 10B = 0.693925 + + ------------------------------------------------------------- + Excitation n. 18: 31.493062 eV f = 0.0064 = 0.2838 + ------------------------------------------------------------- + 1A -> 10A = 0.694521 + 1A -> 11A = -0.109912 + 1B -> 10B = -0.694521 + 1B -> 11B = 0.109912 + + ------------------------------------------------------------- + Excitation n. 19: 33.544861 eV f = 0.0040 = 1.5800 + ------------------------------------------------------------- + 1A -> 10A = -0.106614 + 1A -> 11A = -0.692397 + 1B -> 10B = 0.106614 + 1B -> 11B = 0.692397 + + ------------------------------------------------------------- + Excitation n. 20: 34.881283 eV f = 0.0000 = 0.8597 + ------------------------------------------------------------- + 1A -> 11A = 0.649996 + 1A -> 12A = -0.261573 + 1B -> 11B = 0.649996 + 1B -> 12B = -0.261573 + +Thomas-Reiche-Kuhn sum rule = 2.328326 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 23.071 seconds + diff --git a/output/H2/CIS/h2_cis_quack_19.out b/output/H2/CIS/h2_cis_quack_19.out new file mode 100644 index 0000000..ebafc58 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_19.out @@ -0,0 +1,2631 @@ +210 significant shell pairs computed in 0.000102 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.725767 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 2.6456165756 + + ------------------ + Nuclear repulsion energy = 0.3779837219 + ------------------ + + 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 = 1.140 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9872927484 | -0.5768649731 | 1.000000 | + | 2 | -1.0235571903 | -0.5180842432 | 0.016768 | + | 3 | -1.0256289760 | -0.5067557651 | 0.008432 | + | 4 | -1.0261527502 | -0.5059854095 | 0.007739 | + | 5 | -1.0266449924 | -0.5078502851 | 0.007943 | + | 6 | -1.0271803087 | -0.5106101175 | 0.008319 | + | 7 | -1.0277520636 | -0.5138532888 | 0.008545 | + | 8 | -1.0283442178 | -0.5174475032 | 0.008623 | + | 9 | -1.0289368455 | -0.5213063575 | 0.008544 | + | 10 | -1.0295086459 | -0.5253383166 | 0.008306 | + | 11 | -1.0300397596 | -0.5294406043 | 0.007919 | + | 12 | -1.0305144301 | -0.5335058847 | 0.007406 | + | 13 | -1.0309228166 | -0.5374323751 | 0.006796 | + | 14 | -1.0312615385 | -0.5411332606 | 0.006126 | + | 15 | -1.0315329737 | -0.5445431422 | 0.005432 | + | 16 | -1.0317437162 | -0.5476206355 | 0.004744 | + | 17 | -1.0319027421 | -0.5503474135 | 0.004089 | + | 18 | -1.0320197579 | -0.5527247246 | 0.003483 | + | 19 | -1.0321039942 | -0.5547686457 | 0.002938 | + | 20 | -1.0321635028 | -0.5565051590 | 0.002456 | + | 21 | -1.0322048762 | -0.5579657786 | 0.002039 | + | 22 | -1.0322332577 | -0.5591840844 | 0.001683 | + | 23 | -1.0322525102 | -0.5601932347 | 0.001382 | + | 24 | -1.0322654498 | -0.5610243581 | 0.001130 | + | 25 | -1.0322740804 | -0.5617056484 | 0.000921 | + | 26 | -1.0322798012 | -0.5622619745 | 0.000749 | + | 27 | -1.0322835738 | -0.5627148376 | 0.000607 | + | 28 | -1.0322860514 | -0.5630825429 | 0.000491 | + | 29 | -1.0322876731 | -0.5633804889 | 0.000397 | + | 30 | -1.0322887317 | -0.5636215077 | 0.000321 | + | 31 | -1.0322894211 | -0.5638162134 | 0.000259 | + | 32 | -1.0322898694 | -0.5639733344 | 0.000208 | + | 33 | -1.0322901604 | -0.5641000146 | 0.000168 | + | 34 | -1.0322903491 | -0.5642020794 | 0.000135 | + | 35 | -1.0322904713 | -0.5642842651 | 0.000109 | + | 36 | -1.0322905505 | -0.5643504133 | 0.000087 | + | 37 | -1.0322906017 | -0.5644036338 | 0.000070 | + | 38 | -1.0322906348 | -0.5644464405 | 0.000057 | + | 39 | -1.0322906562 | -0.5644808628 | 0.000045 | + | 40 | -1.0322906700 | -0.5645085377 | 0.000037 | + | 41 | -1.0322906789 | -0.5645307844 | 0.000029 | + | 42 | -1.0322906847 | -0.5645486653 | 0.000024 | + | 43 | -1.0322906884 | -0.5645630357 | 0.000019 | + | 44 | -1.0322906908 | -0.5645745840 | 0.000015 | + | 45 | -1.0322906924 | -0.5645838638 | 0.000012 | + | 46 | -1.0322906934 | -0.5645913203 | 0.000010 | + | 47 | -1.0322906940 | -0.5645973114 | 0.000008 | + | 48 | -1.0322906945 | -0.5646021251 | 0.000006 | + | 49 | -1.0322906947 | -0.5646059926 | 0.000005 | + | 50 | -1.0322906949 | -0.5646090998 | 0.000004 | + | 51 | -1.0322906950 | -0.5646115962 | 0.000003 | + | 52 | -1.0322906951 | -0.5646136017 | 0.000003 | + | 53 | -1.0322906951 | -0.5646152130 | 0.000002 | + | 54 | -1.0322906952 | -0.5646165074 | 0.000002 | + | 55 | -1.0322906952 | -0.5646175473 | 0.000001 | + | 56 | -1.0322906952 | -0.5646183828 | 0.000001 | + | 57 | -1.0322906952 | -0.5646190539 | 0.000001 | + | 58 | -1.0322906952 | -0.5646195931 | 0.000001 | + | 59 | -1.0322906952 | -0.5646200263 | 0.000001 | + | 60 | -1.0322906952 | -0.5646203743 | 0.000000 | + | 61 | -1.0322906952 | -0.5646206538 | 0.000000 | + | 62 | -1.0322906952 | -0.5646208784 | 0.000000 | + | 63 | -1.0322906952 | -0.5646210588 | 0.000000 | + | 64 | -1.0322906952 | -0.5646212038 | 0.000000 | + | 65 | -1.0322906952 | -0.5646213202 | 0.000000 | + | 66 | -1.0322906952 | -0.5646214137 | 0.000000 | + | 67 | -1.0322906952 | -0.5646214889 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.8386813320 au + One-electron a energy: -0.9193406660 au + One-electron b energy: -0.9193406660 au + Kinetic energy: 0.8795474728 au + Kinetic a energy: 0.4397737364 au + Kinetic b energy: 0.4397737364 au + Potential energy: -2.7182288048 au + Potential a energy: -1.3591144024 au + Potential b energy: -1.3591144024 au + ------------------------------------------------- + Two-electron energy: 0.4284069149 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.4284069149 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.9930284038 au + Hartree aa energy: 0.2823107444 au + Hartree ab energy: 0.4284069149 au + Hartree bb energy: 0.2823107444 au + Exchange energy: -0.5646214889 au + Exchange a energy: -0.2823107444 au + Exchange b energy: -0.2823107444 au + ------------------------------------------------- + Electronic energy: -1.4102744171 au + Nuclear repulsion: 0.3779837219 au + UHF energy: -1.0322906952 au + ------------------------------------------------- + UHF HOMO a energy: -13.358987 eV + UHF LUMO a energy: 1.924619 eV + UHF HOMOa-LUMOa gap: 15.283606 eV + ------------------------------------------------- + UHF HOMO b energy: -13.358987 eV + UHF LUMO b energy: 1.924619 eV + UHF HOMOb-LUMOb gap : 15.283606 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.647167 + (exact) : 0.000000 + : 0.428289 + ------------------------------------------------- + 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 0.33482871 0.70523809 0.09713838 -0.14465488 0.00000000 + 2 -0.02314591 0.03049890 0.13937650 0.32169871 0.00000000 + 3 -0.06320966 -0.69581705 -1.19054602 -2.55610962 0.00000000 + 4 -0.04356164 1.22531690 0.34861710 2.47467551 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352413 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16113958 + 7 0.00460504 0.03003454 -0.08284037 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6.16028301 + 46 6.46844181 + 47 6.46844181 + 48 7.41304485 + 49 7.41304485 + 50 8.09204873 + 51 8.09204873 + 52 8.23786678 + 53 8.23786678 + 54 8.26404434 + 55 8.26404434 + 56 8.49291328 + 57 8.61410537 + 58 8.61410537 + 59 9.02227867 + 60 9.18760125 + 61 9.59619219 + 62 9.69003089 + 63 9.69003089 + 64 9.78072497 + 65 9.78072497 + 66 9.84519488 + 67 9.93834218 + 68 10.56571703 + 69 22.57280073 + 70 23.80117906 + + Total CPU time for UHF = 5.381 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.070 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.207957 | 5.658810 | + | 2 | 0.335440 | 9.127786 | + | 3 | 0.437130 | 11.894918 | + | 4 | 0.487388 | 13.262496 | + | 5 | 0.527203 | 14.345913 | + | 6 | 0.527203 | 14.345913 | + | 7 | 0.568464 | 15.468691 | + | 8 | 0.615495 | 16.748466 | + | 9 | 0.621174 | 16.903011 | + | 10 | 0.621174 | 16.903011 | + | 11 | 0.742173 | 20.195548 | + | 12 | 0.799325 | 21.750748 | + | 13 | 0.820405 | 22.324346 | + | 14 | 0.820405 | 22.324346 | + | 15 | 0.855123 | 23.269092 | + | 16 | 0.855123 | 23.269092 | + | 17 | 1.121209 | 30.509646 | + | 18 | 1.150835 | 31.315804 | + | 19 | 1.239209 | 33.720583 | + | 20 | 1.279580 | 34.819136 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.665375 2.773475 0.620223 + 3 0.000000 -0.000000 -0.008187 0.000067 0.000020 + 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 0.000000 0.000000 0.000000 + 8 -0.000000 -0.000000 0.335853 0.112798 0.046284 + 9 1.320648 0.321410 0.000000 1.847417 0.765045 + 10 0.321410 -1.320648 -0.000000 1.847417 0.765045 + 11 -0.000000 -0.000000 0.372500 0.138756 0.068654 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.055349 0.066390 0.000000 0.007471 0.004086 + 14 0.066390 -0.055349 -0.000000 0.007471 0.004086 + 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 -0.100165 0.010033 0.007698 + 19 -0.000000 0.000000 0.072669 0.005281 0.004363 + 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 5.658810 eV f = 0.0000 = 1.1336 + ------------------------------------------------------------- + 1A -> 2A = -0.667307 + 1A -> 4A = 0.225211 + 1B -> 2B = -0.667307 + 1B -> 4B = 0.225211 + + ------------------------------------------------------------- + Excitation n. 2: 9.127786 eV f = 0.6202 = 0.0916 + ------------------------------------------------------------- + 1A -> 2A = 0.678754 + 1A -> 3A = -0.179435 + 1B -> 2B = -0.678754 + 1B -> 3B = 0.179435 + + ------------------------------------------------------------- + Excitation n. 3: 11.894918 eV f = 0.0000 = 1.6455 + ------------------------------------------------------------- + 1A -> 2A = 0.187368 + 1A -> 3A = 0.676183 + 1B -> 2B = -0.187368 + 1B -> 3B = -0.676183 + + ------------------------------------------------------------- + Excitation n. 4: 13.262496 eV f = 0.0000 = 0.7696 + ------------------------------------------------------------- + 1A -> 3A = 0.672814 + 1A -> 4A = -0.187449 + 1B -> 3B = 0.672814 + 1B -> 4B = -0.187449 + + ------------------------------------------------------------- + Excitation n. 5: 14.345913 eV f = 0.0000 = 1.7016 + ------------------------------------------------------------- + 1A -> 5A = -0.702099 + 1B -> 5B = -0.692244 + 1B -> 6B = -0.117261 + + ------------------------------------------------------------- + Excitation n. 6: 14.345913 eV f = 0.0000 = 1.7016 + ------------------------------------------------------------- + 1A -> 6A = 0.702099 + 1B -> 5B = 0.117261 + 1B -> 6B = -0.692244 + + ------------------------------------------------------------- + Excitation n. 7: 15.468691 eV f = 0.0000 = 1.2291 + ------------------------------------------------------------- + 1A -> 2A = 0.210514 + 1A -> 3A = 0.212309 + 1A -> 4A = 0.636859 + 1B -> 2B = 0.210514 + 1B -> 3B = 0.212309 + 1B -> 4B = 0.636859 + + ------------------------------------------------------------- + Excitation n. 8: 16.748466 eV f = 0.0463 = 0.3095 + ------------------------------------------------------------- + 1A -> 4A = 0.699531 + 1B -> 4B = -0.699531 + + ------------------------------------------------------------- + Excitation n. 9: 16.903011 eV f = 0.7650 = 0.3424 + ------------------------------------------------------------- + 1A -> 5A = -0.690269 + 1A -> 8A = -0.115736 + 1B -> 5B = 0.696882 + 1B -> 8B = -0.112751 + + ------------------------------------------------------------- + Excitation n. 10: 16.903011 eV f = 0.7650 = 0.3424 + ------------------------------------------------------------- + 1A -> 6A = -0.690269 + 1A -> 9A = 0.115736 + 1B -> 6B = -0.696882 + 1B -> 9B = 0.112751 + + ------------------------------------------------------------- + Excitation n. 11: 20.195548 eV f = 0.0687 = 1.6847 + ------------------------------------------------------------- + 1A -> 7A = 0.693104 + 1B -> 7B = 0.693104 + + ------------------------------------------------------------- + Excitation n. 12: 21.750748 eV f = 0.0000 = 0.2888 + ------------------------------------------------------------- + 1A -> 7A = -0.699869 + 1B -> 7B = 0.699869 + + ------------------------------------------------------------- + Excitation n. 13: 22.324346 eV f = 0.0041 = 1.6559 + ------------------------------------------------------------- + 1A -> 5A = 0.102817 + 1A -> 8A = -0.512848 + 1A -> 9A = -0.470685 + 1B -> 8B = -0.439430 + 1B -> 9B = -0.539869 + + ------------------------------------------------------------- + Excitation n. 14: 22.324346 eV f = 0.0041 = 1.6559 + ------------------------------------------------------------- + 1A -> 6A = 0.102817 + 1A -> 8A = -0.470685 + 1A -> 9A = 0.512848 + 1B -> 8B = -0.539869 + 1B -> 9B = 0.439430 + + ------------------------------------------------------------- + Excitation n. 15: 23.269092 eV f = 0.0000 = 0.2994 + ------------------------------------------------------------- + 1A -> 8A = -0.703104 + 1B -> 8B = 0.695455 + 1B -> 9B = 0.103449 + + ------------------------------------------------------------- + Excitation n. 16: 23.269092 eV f = 0.0000 = 0.2994 + ------------------------------------------------------------- + 1A -> 9A = -0.703104 + 1B -> 8B = -0.103449 + 1B -> 9B = 0.695455 + + ------------------------------------------------------------- + Excitation n. 17: 30.509646 eV f = 0.0000 = 1.6927 + ------------------------------------------------------------- + 1A -> 10A = 0.692764 + 1B -> 10B = -0.692764 + + ------------------------------------------------------------- + Excitation n. 18: 31.315804 eV f = 0.0077 = 0.3436 + ------------------------------------------------------------- + 1A -> 10A = 0.693635 + 1A -> 11A = -0.109290 + 1B -> 10B = 0.693635 + 1B -> 11B = -0.109290 + + ------------------------------------------------------------- + Excitation n. 19: 33.720583 eV f = 0.0044 = 1.4768 + ------------------------------------------------------------- + 1A -> 10A = -0.105228 + 1A -> 11A = -0.692719 + 1B -> 10B = -0.105228 + 1B -> 11B = -0.692719 + + ------------------------------------------------------------- + Excitation n. 20: 34.819136 eV f = 0.0000 = 0.9215 + ------------------------------------------------------------- + 1A -> 11A = -0.656096 + 1A -> 12A = 0.244471 + 1B -> 11B = 0.656096 + 1B -> 12B = -0.244471 + +Thomas-Reiche-Kuhn sum rule = 2.285504 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 21.599 seconds + diff --git a/output/H2/CIS/h2_cis_quack_2.out b/output/H2/CIS/h2_cis_quack_2.out new file mode 100644 index 0000000..c40adb9 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_2.out @@ -0,0 +1,2580 @@ +210 significant shell pairs computed in 0.000249 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.504823 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 1.0393493690 + + ------------------ + Nuclear repulsion energy = 0.9621403830 + ------------------ + + 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 = 1.126 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0192011831 | -0.8744794175 | 1.000000 | + | 2 | -1.0915743426 | -0.7586518507 | 0.030781 | + | 3 | -1.0952350225 | -0.7397147195 | 0.014190 | + | 4 | -1.0960004669 | -0.7363028182 | 0.008150 | + | 5 | -1.0962656957 | -0.7356043407 | 0.004879 | + | 6 | -1.0963642624 | -0.7354420142 | 0.002965 | + | 7 | -1.0964012556 | -0.7354000306 | 0.001812 | + | 8 | -1.0964151627 | -0.7353881925 | 0.001110 | + | 9 | -1.0964203926 | -0.7353846127 | 0.000680 | + | 10 | -1.0964223595 | -0.7353834674 | 0.000417 | + | 11 | -1.0964230992 | -0.7353830843 | 0.000256 | + | 12 | -1.0964233774 | -0.7353829516 | 0.000157 | + | 13 | -1.0964234821 | -0.7353829045 | 0.000096 | + | 14 | -1.0964235214 | -0.7353828875 | 0.000059 | + | 15 | -1.0964235362 | -0.7353828813 | 0.000036 | + | 16 | -1.0964235418 | -0.7353828790 | 0.000022 | + | 17 | -1.0964235439 | -0.7353828781 | 0.000014 | + | 18 | -1.0964235447 | -0.7353828778 | 0.000008 | + | 19 | -1.0964235450 | -0.7353828777 | 0.000005 | + | 20 | -1.0964235451 | -0.7353828776 | 0.000003 | + | 21 | -1.0964235451 | -0.7353828776 | 0.000002 | + | 22 | -1.0964235451 | -0.7353828776 | 0.000001 | + | 23 | -1.0964235451 | -0.7353828776 | 0.000001 | + | 24 | -1.0964235451 | -0.7353828776 | 0.000000 | + | 25 | -1.0964235451 | -0.7353828776 | 0.000000 | + | 26 | -1.0964235452 | -0.7353828776 | 0.000000 | + | 27 | -1.0964235452 | -0.7353828776 | 0.000000 | + | 28 | -1.0964235452 | -0.7353828776 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.7939468058 au + One-electron a energy: -1.3969734029 au + One-electron b energy: -1.3969734029 au + Kinetic energy: 1.3715452518 au + Kinetic a energy: 0.6857726259 au + Kinetic b energy: 0.6857726259 au + Potential energy: -4.1654920575 au + Potential a energy: -2.0827460288 au + Potential b energy: -2.0827460288 au + ------------------------------------------------- + Two-electron energy: 0.7353828776 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.7353828776 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.4707657552 au + Hartree aa energy: 0.3676914388 au + Hartree ab energy: 0.7353828776 au + Hartree bb energy: 0.3676914388 au + Exchange energy: -0.7353828776 au + Exchange a energy: -0.3676914388 au + Exchange b energy: -0.3676914388 au + ------------------------------------------------- + Electronic energy: -2.0585639282 au + Nuclear repulsion: 0.9621403830 au + UHF energy: -1.0964235452 au + ------------------------------------------------- + UHF HOMO a energy: -18.002795 eV + UHF LUMO a energy: 4.396322 eV + UHF HOMOa-LUMOa gap: 22.399117 eV + ------------------------------------------------- + UHF HOMO b energy: -18.002795 eV + UHF LUMO b energy: 4.396322 eV + UHF HOMOb-LUMOb gap : 22.399117 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 -0.98239155 0.28710633 0.03433161 0.00000000 0.00000000 + 2 0.05522908 0.10290642 -0.04583720 0.00000000 0.00000000 + 3 0.24434382 -2.71034794 1.41540967 0.00000000 0.00000000 + 4 0.22165721 4.01464680 -1.09316214 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.45564964 -0.01484037 + 6 0.00000000 0.00000000 0.00000000 0.01484037 0.45564964 + 7 -0.00949231 -0.02716854 -0.05930825 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0.00000000 0.00000000 0.00000000 0.45564967 -0.01484038 + 41 0.00000000 0.00000000 0.00000000 0.01484038 0.45564967 + 42 0.00949230 -0.02716857 0.05930824 0.00000000 0.00000000 + 43 0.00000000 0.00000000 0.00000000 -1.63360220 0.05320594 + 44 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360220 + 45 0.00257564 -0.02567253 -0.21529452 0.00000000 0.00000000 + 46 0.00000000 0.00000000 0.00000000 0.80761560 -0.02630380 + 47 0.00000000 0.00000000 0.00000000 0.02630380 0.80761560 + 48 0.01200153 -0.40264050 0.15345362 0.00000000 0.00000000 + 49 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00152228 -0.00004958 + 52 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000 + 53 0.00000000 0.00000000 0.00000000 0.00004958 0.00152228 + 54 -0.00351533 0.00805256 -0.04241989 0.00000000 0.00000000 + 55 -0.00164511 -0.14575034 -0.18181682 0.00000000 0.00000000 + 56 0.00000000 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7.04540452 + 43 7.04540452 + 44 7.12610315 + 45 7.30678497 + 46 7.38939739 + 47 7.38939739 + 48 7.43272914 + 49 7.43272914 + 50 7.90849159 + 51 7.90849159 + 52 8.88948439 + 53 9.06034260 + 54 9.06034260 + 55 9.24039045 + 56 9.54767276 + 57 10.06653990 + 58 10.06653990 + 59 10.33616763 + 60 10.33616763 + 61 10.82279142 + 62 10.82279142 + 63 11.02255578 + 64 13.72993057 + 65 13.73788887 + 66 14.76680274 + 67 14.76680274 + 68 18.07353771 + 69 27.28774682 + 70 32.95735320 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.66159053 + 2 0.16156186 + 3 0.19889494 + 4 0.47470021 + 5 0.47470021 + 6 0.55179984 + 7 0.77805941 + 8 0.78901032 + 9 0.78901032 + 10 1.00915462 + 11 1.06505548 + 12 1.47280902 + 13 1.71025405 + 14 1.71025405 + 15 1.98610899 + 16 1.98610899 + 17 2.13585952 + 18 2.22165292 + 19 2.22165292 + 20 2.57348682 + 21 2.57348682 + 22 2.62630611 + 23 2.62630611 + 24 2.75228365 + 25 2.86208352 + 26 3.26896716 + 27 3.60254484 + 28 3.65751560 + 29 3.65751560 + 30 4.19387434 + 31 4.19387434 + 32 4.85943953 + 33 5.45007162 + 34 5.45007162 + 35 5.46594876 + 36 5.74630255 + 37 5.74630255 + 38 6.76950190 + 39 6.76950190 + 40 7.04470565 + 41 7.04470565 + 42 7.04540452 + 43 7.04540452 + 44 7.12610315 + 45 7.30678497 + 46 7.38939739 + 47 7.38939739 + 48 7.43272914 + 49 7.43272914 + 50 7.90849159 + 51 7.90849159 + 52 8.88948439 + 53 9.06034260 + 54 9.06034260 + 55 9.24039045 + 56 9.54767276 + 57 10.06653990 + 58 10.06653990 + 59 10.33616763 + 60 10.33616763 + 61 10.82279142 + 62 10.82279142 + 63 11.02255578 + 64 13.72993057 + 65 13.73788887 + 66 14.76680274 + 67 14.76680274 + 68 18.07353771 + 69 27.28774682 + 70 32.95735320 + + Total CPU time for UHF = 2.191 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.391 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.480688 | 13.080198 | + | 2 | 0.536865 | 14.608851 | + | 3 | 0.564207 | 15.352842 | + | 4 | 0.623699 | 16.971703 | + | 5 | 0.672444 | 18.298126 | + | 6 | 0.672444 | 18.298126 | + | 7 | 0.792072 | 21.553374 | + | 8 | 0.792072 | 21.553374 | + | 9 | 0.797543 | 21.702254 | + | 10 | 0.916882 | 24.949629 | + | 11 | 1.051642 | 28.616644 | + | 12 | 1.068604 | 29.078192 | + | 13 | 1.068604 | 29.078192 | + | 14 | 1.097104 | 29.853733 | + | 15 | 1.097104 | 29.853733 | + | 16 | 1.099758 | 29.925934 | + | 17 | 1.216038 | 33.090070 | + | 18 | 1.332220 | 36.251561 | + | 19 | 1.387029 | 37.742973 | + | 20 | 1.403250 | 38.184388 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.000001 0.000000 0.000000 + 3 0.000000 0.000000 -0.995287 0.990596 0.372600 + 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 1.093811 -0.047378 -0.000000 1.198668 0.632954 + 8 -0.047378 -1.093811 0.000000 1.198668 0.632954 + 9 0.000000 0.000000 -0.000000 0.000000 0.000000 + 10 -0.000000 -0.000000 -0.713849 0.509581 0.311483 + 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 0.000000 0.000000 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 -0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 -0.000000 -0.104942 0.011013 0.010303 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 13.080198 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.646044 + 1A -> 6A = -0.280176 + 1B -> 2B = -0.646044 + 1B -> 6B = 0.280176 + + ------------------------------------------------------------- + Excitation n. 2: 14.608851 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.693817 + 1A -> 10A = 0.110329 + 1B -> 3B = -0.693817 + 1B -> 10B = 0.110329 + + ------------------------------------------------------------- + Excitation n. 3: 15.352842 eV f = 0.3726 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.700999 + 1B -> 2B = -0.700999 + + ------------------------------------------------------------- + Excitation n. 4: 16.971703 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.706597 + 1B -> 3B = -0.706597 + + ------------------------------------------------------------- + Excitation n. 5: 18.298126 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.677650 + 1A -> 5A = -0.185020 + 1B -> 4B = -0.690264 + 1B -> 5B = -0.130297 + + ------------------------------------------------------------- + Excitation n. 6: 18.298126 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.185020 + 1A -> 5A = -0.677650 + 1B -> 4B = 0.130297 + 1B -> 5B = -0.690264 + + ------------------------------------------------------------- + Excitation n. 7: 21.553374 eV f = 0.6330 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.704854 + 1B -> 4B = 0.698323 + 1B -> 5B = -0.109696 + + ------------------------------------------------------------- + Excitation n. 8: 21.553374 eV f = 0.6330 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.704854 + 1B -> 4B = -0.109696 + 1B -> 5B = -0.698323 + + ------------------------------------------------------------- + Excitation n. 9: 21.702254 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.287335 + 1A -> 6A = 0.633509 + 1A -> 12A = 0.119127 + 1B -> 2B = -0.287335 + 1B -> 6B = -0.633509 + 1B -> 12B = 0.119127 + + ------------------------------------------------------------- + Excitation n. 10: 24.949629 eV f = 0.3115 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.700268 + 1B -> 6B = 0.700268 + + ------------------------------------------------------------- + Excitation n. 11: 28.616644 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.698486 + 1B -> 7B = 0.698486 + + ------------------------------------------------------------- + Excitation n. 12: 29.078192 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.700687 + 1B -> 8B = 0.648349 + 1B -> 9B = 0.278445 + + ------------------------------------------------------------- + Excitation n. 13: 29.078192 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.700687 + 1B -> 8B = -0.278445 + 1B -> 9B = 0.648349 + + ------------------------------------------------------------- + Excitation n. 14: 29.853733 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.649685 + 1A -> 9A = -0.277564 + 1B -> 8B = -0.701403 + + ------------------------------------------------------------- + Excitation n. 15: 29.853733 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.277564 + 1A -> 9A = 0.649685 + 1B -> 9B = -0.701403 + + ------------------------------------------------------------- + Excitation n. 16: 29.925934 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.700781 + 1B -> 7B = -0.700781 + + ------------------------------------------------------------- + Excitation n. 17: 33.090070 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.106838 + 1A -> 10A = -0.694591 + 1B -> 3B = -0.106838 + 1B -> 10B = -0.694591 + + ------------------------------------------------------------- + Excitation n. 18: 36.251561 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.700878 + 1B -> 10B = 0.700878 + + ------------------------------------------------------------- + Excitation n. 19: 37.742973 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.699504 + 1B -> 11B = 0.699504 + + ------------------------------------------------------------- + Excitation n. 20: 38.184388 eV f = 0.0103 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.706558 + 1B -> 11B = -0.706558 + +Thomas-Reiche-Kuhn sum rule = 1.960295 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.716 seconds + diff --git a/output/H2/CIS/h2_cis_quack_20.out b/output/H2/CIS/h2_cis_quack_20.out new file mode 100644 index 0000000..1294111 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_20.out @@ -0,0 +1,2625 @@ +210 significant shell pairs computed in 0.000103 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.354510 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 2.7401028819 + + ------------------ + Nuclear repulsion energy = 0.3649498005 + ------------------ + + 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 = 1.172 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9792515204 | -0.5662670790 | 1.000000 | + | 2 | -1.0146289477 | -0.5099220160 | 0.017890 | + | 3 | -1.0169674103 | -0.4996534590 | 0.010669 | + | 4 | -1.0178534591 | -0.4999939022 | 0.010342 | + | 5 | -1.0187844409 | -0.5032687203 | 0.010959 | + | 6 | -1.0198220661 | -0.5077736013 | 0.011478 | + | 7 | -1.0209327379 | -0.5130609589 | 0.011732 | + | 8 | -1.0220618712 | -0.5189074036 | 0.011656 | + | 9 | -1.0231466542 | -0.5250902102 | 0.011241 | + | 10 | -1.0241287947 | -0.5313583137 | 0.010515 | + | 11 | -1.0249664322 | -0.5374572422 | 0.009547 | + | 12 | -1.0256407044 | -0.5431651640 | 0.008427 | + | 13 | -1.0261550259 | -0.5483203974 | 0.007249 | + | 14 | -1.0265287964 | -0.5528321768 | 0.006097 | + | 15 | -1.0267891920 | -0.5566755032 | 0.005030 | + | 16 | -1.0269642097 | -0.5598761174 | 0.004084 | + | 17 | -1.0270783885 | -0.5624924313 | 0.003272 | + | 18 | -1.0271510873 | -0.5645992718 | 0.002593 | + | 19 | -1.0271964790 | -0.5662756864 | 0.002038 | + | 20 | -1.0272243837 | -0.5675970872 | 0.001592 | + | 21 | -1.0272413295 | -0.5686309919 | 0.001236 | + | 22 | -1.0272515223 | -0.5694353147 | 0.000956 | + | 23 | -1.0272576078 | -0.5700582556 | 0.000737 | + | 24 | -1.0272612201 | -0.5705390625 | 0.000567 | + | 25 | -1.0272633550 | -0.5709091849 | 0.000436 | + | 26 | -1.0272646123 | -0.5711935245 | 0.000334 | + | 27 | -1.0272653508 | -0.5714116227 | 0.000256 | + | 28 | -1.0272657838 | -0.5715787118 | 0.000196 | + | 29 | -1.0272660372 | -0.5717066049 | 0.000150 | + | 30 | -1.0272661854 | -0.5718044282 | 0.000114 | + | 31 | -1.0272662719 | -0.5718792116 | 0.000087 | + | 32 | -1.0272663225 | -0.5719363582 | 0.000067 | + | 33 | -1.0272663519 | -0.5719800139 | 0.000051 | + | 34 | -1.0272663691 | -0.5720133556 | 0.000039 | + | 35 | -1.0272663791 | -0.5720388153 | 0.000030 | + | 36 | -1.0272663850 | -0.5720582538 | 0.000023 | + | 37 | -1.0272663884 | -0.5720730934 | 0.000017 | + | 38 | -1.0272663904 | -0.5720844213 | 0.000013 | + | 39 | -1.0272663915 | -0.5720930679 | 0.000010 | + | 40 | -1.0272663922 | -0.5720996676 | 0.000008 | + | 41 | -1.0272663926 | -0.5721047048 | 0.000006 | + | 42 | -1.0272663928 | -0.5721085493 | 0.000004 | + | 43 | -1.0272663929 | -0.5721114834 | 0.000003 | + | 44 | -1.0272663930 | -0.5721137228 | 0.000003 | + | 45 | -1.0272663931 | -0.5721154318 | 0.000002 | + | 46 | -1.0272663931 | -0.5721167361 | 0.000002 | + | 47 | -1.0272663931 | -0.5721177314 | 0.000001 | + | 48 | -1.0272663931 | -0.5721184911 | 0.000001 | + | 49 | -1.0272663931 | -0.5721190708 | 0.000001 | + | 50 | -1.0272663931 | -0.5721195133 | 0.000001 | + | 51 | -1.0272663931 | -0.5721198509 | 0.000000 | + | 52 | -1.0272663931 | -0.5721201086 | 0.000000 | + | 53 | -1.0272663931 | -0.5721203052 | 0.000000 | + | 54 | -1.0272663931 | -0.5721204553 | 0.000000 | + | 55 | -1.0272663931 | -0.5721205699 | 0.000000 | + | 56 | -1.0272663931 | -0.5721206573 | 0.000000 | + | 57 | -1.0272663931 | -0.5721207240 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.7998677964 au + One-electron a energy: -0.8999338982 au + One-electron b energy: -0.8999338982 au + Kinetic energy: 0.8935394650 au + Kinetic a energy: 0.4467697325 au + Kinetic b energy: 0.4467697325 au + Potential energy: -2.6934072613 au + Potential a energy: -1.3467036307 au + Potential b energy: -1.3467036307 au + ------------------------------------------------- + Two-electron energy: 0.4076516028 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.4076516028 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.9797723267 au + Hartree aa energy: 0.2860603620 au + Hartree ab energy: 0.4076516028 au + Hartree bb energy: 0.2860603620 au + Exchange energy: -0.5721207240 au + Exchange a energy: -0.2860603620 au + Exchange b energy: -0.2860603620 au + ------------------------------------------------- + Electronic energy: -1.3922161936 au + Nuclear repulsion: 0.3649498005 au + UHF energy: -1.0272663931 au + ------------------------------------------------- + UHF HOMO a energy: -13.395683 eV + UHF LUMO a energy: 1.892103 eV + UHF HOMOa-LUMOa gap: 15.287786 eV + ------------------------------------------------- + UHF HOMO b energy: -13.395683 eV + UHF LUMO b energy: 1.892103 eV + UHF HOMOb-LUMOb gap : 15.287786 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.741342 + (exact) : 0.000000 + : 0.508068 + ------------------------------------------------- + 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 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000 + 2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000 + 3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000 + 4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400 + 7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982 + 9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228 + 10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162 + 13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000 + 14 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032724 + 17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000 + 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548 + 19 0.00099118 -0.00188404 0.01966671 0.01017219 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0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.82606212 0.40710836 0.36111191 -3.47389026 3.58624026 + 55 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 -1.86637703 0.01946811 -1.50090001 -3.27193508 3.84892118 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -3.89858448 -0.52205167 2.06377639 -0.08482223 1.04384614 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49228227 + 2 0.06953352 + 3 0.24084550 + 4 0.35295722 + 5 0.43254389 + 6 0.43254389 + 7 0.60627028 + 8 0.66036680 + 9 0.66036680 + 10 0.95335469 + 11 1.15590551 + 12 1.23877472 + 13 1.68970280 + 14 1.74701863 + 15 1.74701863 + 16 1.96166995 + 17 1.96166995 + 18 1.96337982 + 19 1.96337982 + 20 1.99884217 + 21 1.99884217 + 22 2.23975964 + 23 2.23975964 + 24 2.31270048 + 25 2.61105410 + 26 2.76586178 + 27 2.76586178 + 28 3.06562729 + 29 3.12782409 + 30 3.76781105 + 31 4.42662000 + 32 4.42662000 + 33 4.51648254 + 34 4.54350793 + 35 4.54350793 + 36 4.90074618 + 37 5.66887252 + 38 5.66887252 + 39 5.80973107 + 40 5.80973107 + 41 6.02973401 + 42 6.02973401 + 43 6.03683181 + 44 6.10977666 + 45 6.10977666 + 46 6.39014461 + 47 6.39014461 + 48 7.20786718 + 49 7.20786718 + 50 8.08978032 + 51 8.08978032 + 52 8.23073981 + 53 8.23073981 + 54 8.23075740 + 55 8.23075740 + 56 8.30122089 + 57 8.61250813 + 58 8.61250813 + 59 8.93431526 + 60 9.19323548 + 61 9.57777433 + 62 9.69967180 + 63 9.69967180 + 64 9.77036936 + 65 9.77036936 + 66 9.87251172 + 67 9.92716790 + 68 10.41309343 + 69 22.55519068 + 70 23.65783788 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49228227 + 2 0.06953352 + 3 0.24084550 + 4 0.35295722 + 5 0.43254389 + 6 0.43254389 + 7 0.60627028 + 8 0.66036680 + 9 0.66036680 + 10 0.95335469 + 11 1.15590551 + 12 1.23877472 + 13 1.68970280 + 14 1.74701863 + 15 1.74701863 + 16 1.96166995 + 17 1.96166995 + 18 1.96337982 + 19 1.96337982 + 20 1.99884217 + 21 1.99884217 + 22 2.23975964 + 23 2.23975964 + 24 2.31270048 + 25 2.61105410 + 26 2.76586178 + 27 2.76586178 + 28 3.06562729 + 29 3.12782409 + 30 3.76781105 + 31 4.42662000 + 32 4.42662000 + 33 4.51648254 + 34 4.54350793 + 35 4.54350793 + 36 4.90074618 + 37 5.66887252 + 38 5.66887252 + 39 5.80973107 + 40 5.80973107 + 41 6.02973401 + 42 6.02973401 + 43 6.03683181 + 44 6.10977666 + 45 6.10977666 + 46 6.39014461 + 47 6.39014461 + 48 7.20786718 + 49 7.20786718 + 50 8.08978032 + 51 8.08978032 + 52 8.23073981 + 53 8.23073981 + 54 8.23075740 + 55 8.23075740 + 56 8.30122089 + 57 8.61250813 + 58 8.61250813 + 59 8.93431526 + 60 9.19323548 + 61 9.57777433 + 62 9.69967180 + 63 9.69967180 + 64 9.77036936 + 65 9.77036936 + 66 9.87251172 + 67 9.92716790 + 68 10.41309343 + 69 22.55519068 + 70 23.65783788 + + Total CPU time for UHF = 4.822 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 19.224 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.221391 | 6.024345 | + | 2 | 0.332473 | 9.047057 | + | 3 | 0.440317 | 11.981630 | + | 4 | 0.485713 | 13.216911 | + | 5 | 0.531143 | 14.453138 | + | 6 | 0.531143 | 14.453138 | + | 7 | 0.575427 | 15.658169 | + | 8 | 0.614606 | 16.724284 | + | 9 | 0.618815 | 16.838816 | + | 10 | 0.618815 | 16.838816 | + | 11 | 0.735898 | 20.024811 | + | 12 | 0.789914 | 21.494666 | + | 13 | 0.821642 | 22.358017 | + | 14 | 0.821642 | 22.358017 | + | 15 | 0.853372 | 23.221424 | + | 16 | 0.853372 | 23.221424 | + | 17 | 1.116765 | 30.388724 | + | 18 | 1.144036 | 31.130800 | + | 19 | 1.244367 | 33.860939 | + | 20 | 1.277768 | 34.769826 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.619905 2.624092 0.581627 + 3 0.000000 -0.000000 0.052817 0.002790 0.000819 + 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 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.304664 0.092820 0.038032 + 9 -1.168212 0.689866 0.000000 1.840636 0.759342 + 10 -0.689866 -1.168212 0.000000 1.840636 0.759342 + 11 0.000000 0.000000 0.422586 0.178579 0.087611 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.088569 -0.041733 -0.000000 0.009586 0.005251 + 14 -0.041733 -0.088569 -0.000000 0.009586 0.005251 + 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 0.108880 0.011855 0.009042 + 19 -0.000000 -0.000000 -0.073659 0.005426 0.004501 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.024345 eV f = 0.0000 = 0.9774 + ------------------------------------------------------------- + 1A -> 2A = -0.670672 + 1A -> 4A = -0.214505 + 1B -> 2B = 0.670672 + 1B -> 4B = 0.214505 + + ------------------------------------------------------------- + Excitation n. 2: 9.047057 eV f = 0.5816 = 0.0960 + ------------------------------------------------------------- + 1A -> 2A = -0.679036 + 1A -> 3A = 0.173051 + 1B -> 2B = -0.679036 + 1B -> 3B = 0.173051 + + ------------------------------------------------------------- + Excitation n. 3: 11.981630 eV f = 0.0008 = 1.5747 + ------------------------------------------------------------- + 1A -> 2A = -0.181897 + 1A -> 3A = -0.677804 + 1B -> 2B = -0.181897 + 1B -> 3B = -0.677804 + + ------------------------------------------------------------- + Excitation n. 4: 13.216911 eV f = 0.0000 = 0.8172 + ------------------------------------------------------------- + 1A -> 3A = 0.676808 + 1A -> 4A = 0.174335 + 1B -> 3B = -0.676808 + 1B -> 4B = -0.174335 + + ------------------------------------------------------------- + Excitation n. 5: 14.453138 eV f = 0.0000 = 1.6365 + ------------------------------------------------------------- + 1A -> 5A = 0.700276 + 1B -> 5B = -0.696549 + + ------------------------------------------------------------- + Excitation n. 6: 14.453138 eV f = 0.0000 = 1.6365 + ------------------------------------------------------------- + 1A -> 6A = -0.700276 + 1B -> 6B = -0.696549 + + ------------------------------------------------------------- + Excitation n. 7: 15.658169 eV f = 0.0000 = 1.1784 + ------------------------------------------------------------- + 1A -> 2A = -0.201105 + 1A -> 3A = -0.197846 + 1A -> 4A = 0.644822 + 1B -> 2B = 0.201105 + 1B -> 3B = 0.197846 + 1B -> 4B = -0.644822 + + ------------------------------------------------------------- + Excitation n. 8: 16.724284 eV f = 0.0380 = 0.3852 + ------------------------------------------------------------- + 1A -> 4A = 0.697538 + 1B -> 4B = 0.697538 + + ------------------------------------------------------------- + Excitation n. 9: 16.838816 eV f = 0.7593 = 0.4106 + ------------------------------------------------------------- + 1A -> 5A = -0.259149 + 1A -> 6A = -0.644946 + 1A -> 8A = -0.109409 + 1B -> 5B = -0.150472 + 1B -> 6B = 0.678581 + 1B -> 9B = 0.124613 + + ------------------------------------------------------------- + Excitation n. 10: 16.838816 eV f = 0.7593 = 0.4106 + ------------------------------------------------------------- + 1A -> 5A = 0.644946 + 1A -> 6A = -0.259149 + 1A -> 9A = -0.109409 + 1B -> 5B = 0.678581 + 1B -> 6B = 0.150472 + 1B -> 8B = -0.124613 + + ------------------------------------------------------------- + Excitation n. 11: 20.024811 eV f = 0.0876 = 1.6175 + ------------------------------------------------------------- + 1A -> 7A = 0.691173 + 1B -> 7B = -0.691173 + + ------------------------------------------------------------- + Excitation n. 12: 21.494666 eV f = 0.0000 = 0.3474 + ------------------------------------------------------------- + 1A -> 7A = 0.698699 + 1B -> 7B = 0.698699 + + ------------------------------------------------------------- + Excitation n. 13: 22.358017 eV f = 0.0053 = 1.5874 + ------------------------------------------------------------- + 1A -> 6A = -0.123560 + 1A -> 8A = 0.622804 + 1A -> 9A = -0.306177 + 1B -> 6B = 0.127897 + 1B -> 8B = -0.102581 + 1B -> 9B = -0.686371 + + ------------------------------------------------------------- + Excitation n. 14: 22.358017 eV f = 0.0053 = 1.5874 + ------------------------------------------------------------- + 1A -> 5A = -0.123560 + 1A -> 8A = -0.306177 + 1A -> 9A = -0.622804 + 1B -> 5B = -0.127897 + 1B -> 8B = -0.686371 + 1B -> 9B = 0.102581 + + ------------------------------------------------------------- + Excitation n. 15: 23.221424 eV f = 0.0000 = 0.3646 + ------------------------------------------------------------- + 1A -> 8A = 0.698412 + 1B -> 8B = -0.279458 + 1B -> 9B = 0.643957 + + ------------------------------------------------------------- + Excitation n. 16: 23.221424 eV f = 0.0000 = 0.3646 + ------------------------------------------------------------- + 1A -> 9A = -0.698412 + 1B -> 8B = 0.643957 + 1B -> 9B = 0.279458 + + ------------------------------------------------------------- + Excitation n. 17: 30.388724 eV f = 0.0000 = 1.6324 + ------------------------------------------------------------- + 1A -> 10A = -0.691753 + 1B -> 10B = 0.691753 + + ------------------------------------------------------------- + Excitation n. 18: 31.130800 eV f = 0.0090 = 0.3958 + ------------------------------------------------------------- + 1A -> 10A = 0.692935 + 1A -> 11A = -0.107624 + 1B -> 10B = 0.692935 + 1B -> 11B = 0.107624 + + ------------------------------------------------------------- + Excitation n. 19: 33.860939 eV f = 0.0045 = 1.3892 + ------------------------------------------------------------- + 1A -> 10A = -0.102893 + 1A -> 11A = -0.693169 + 1B -> 10B = -0.102893 + 1B -> 11B = 0.693169 + + ------------------------------------------------------------- + Excitation n. 20: 34.769826 eV f = 0.0000 = 0.9583 + ------------------------------------------------------------- + 1A -> 11A = -0.662546 + 1A -> 12A = 0.225425 + 1B -> 11B = -0.662546 + 1B -> 12B = 0.225425 + +Thomas-Reiche-Kuhn sum rule = 2.250817 + + Total CPU time for CIS = 0.009 seconds + + Total CPU time for QuAcK = 25.229 seconds + diff --git a/output/H2/CIS/h2_cis_quack_21.out b/output/H2/CIS/h2_cis_quack_21.out new file mode 100644 index 0000000..a7cc0cf --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_21.out @@ -0,0 +1,2619 @@ +210 significant shell pairs computed in 0.000114 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 4.317561 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 2.8345891882 + + ------------------ + Nuclear repulsion energy = 0.3527848071 + ------------------ + + 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 = 1.165 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9713644114 | -0.5561635362 | 1.000000 | + | 2 | -1.0059591092 | -0.5021964695 | 0.019055 | + | 3 | -1.0086595145 | -0.4931070360 | 0.012989 | + | 4 | -1.0100575061 | -0.4948069436 | 0.013264 | + | 5 | -1.0116274995 | -0.4998816795 | 0.014248 | + | 6 | -1.0133963412 | -0.5066406970 | 0.014847 | + | 7 | -1.0152620409 | -0.5145203328 | 0.014904 | + | 8 | -1.0170821853 | -0.5230754390 | 0.014371 | + | 9 | -1.0187153608 | -0.5318059723 | 0.013286 | + | 10 | -1.0200620172 | -0.5402066572 | 0.011776 | + | 11 | -1.0210863825 | -0.5478625182 | 0.010038 | + | 12 | -1.0218107267 | -0.5545132452 | 0.008271 | + | 13 | -1.0222916084 | -0.5600620050 | 0.006622 | + | 14 | -1.0225945605 | -0.5645418234 | 0.005181 | + | 15 | -1.0227775393 | -0.5680660777 | 0.003981 | + | 16 | -1.0228844610 | -0.5707836601 | 0.003016 | + | 17 | -1.0229453700 | -0.5728476000 | 0.002261 | + | 18 | -1.0229794045 | -0.5743973341 | 0.001681 | + | 19 | -1.0229981490 | -0.5755511359 | 0.001243 | + | 20 | -1.0230083622 | -0.5764047854 | 0.000915 | + | 21 | -1.0230138829 | -0.5770334541 | 0.000671 | + | 22 | -1.0230168497 | -0.5774948694 | 0.000491 | + | 23 | -1.0230184371 | -0.5778326891 | 0.000359 | + | 24 | -1.0230192839 | -0.5780795719 | 0.000262 | + | 25 | -1.0230197345 | -0.5782597584 | 0.000191 | + | 26 | -1.0230199740 | -0.5783911401 | 0.000139 | + | 27 | -1.0230201010 | -0.5784868688 | 0.000101 | + | 28 | -1.0230201684 | -0.5785565841 | 0.000074 | + | 29 | -1.0230202041 | -0.5786073359 | 0.000054 | + | 30 | -1.0230202230 | -0.5786442725 | 0.000039 | + | 31 | -1.0230202330 | -0.5786711494 | 0.000028 | + | 32 | -1.0230202383 | -0.5786907034 | 0.000021 | + | 33 | -1.0230202411 | -0.5787049283 | 0.000015 | + | 34 | -1.0230202425 | -0.5787152756 | 0.000011 | + | 35 | -1.0230202433 | -0.5787228019 | 0.000008 | + | 36 | -1.0230202437 | -0.5787282762 | 0.000006 | + | 37 | -1.0230202440 | -0.5787322577 | 0.000004 | + | 38 | -1.0230202441 | -0.5787351534 | 0.000003 | + | 39 | -1.0230202441 | -0.5787372595 | 0.000002 | + | 40 | -1.0230202442 | -0.5787387912 | 0.000002 | + | 41 | -1.0230202442 | -0.5787399052 | 0.000001 | + | 42 | -1.0230202442 | -0.5787407154 | 0.000001 | + | 43 | -1.0230202442 | -0.5787413046 | 0.000001 | + | 44 | -1.0230202442 | -0.5787417331 | 0.000000 | + | 45 | -1.0230202442 | -0.5787420448 | 0.000000 | + | 46 | -1.0230202442 | -0.5787422714 | 0.000000 | + | 47 | -1.0230202442 | -0.5787424363 | 0.000000 | + | 48 | -1.0230202442 | -0.5787425561 | 0.000000 | + | 49 | -1.0230202442 | -0.5787426433 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.7647488711 au + One-electron a energy: -0.8823744356 au + One-electron b energy: -0.8823744356 au + Kinetic energy: 0.9061116754 au + Kinetic a energy: 0.4530558377 au + Kinetic b energy: 0.4530558377 au + Potential energy: -2.6708605465 au + Potential a energy: -1.3354302732 au + Potential b energy: -1.3354302732 au + ------------------------------------------------- + Two-electron energy: 0.3889438198 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.3889438198 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9676864631 au + Hartree aa energy: 0.2893713217 au + Hartree ab energy: 0.3889438198 au + Hartree bb energy: 0.2893713217 au + Exchange energy: -0.5787426433 au + Exchange a energy: -0.2893713217 au + Exchange b energy: -0.2893713217 au + ------------------------------------------------- + Electronic energy: -1.3758050513 au + Nuclear repulsion: 0.3527848071 au + UHF energy: -1.0230202442 au + 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+ 35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298 + 36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144 + 37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737 + 38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649 + 39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099 + 49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898 + 55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49343058 + 2 0.06834257 + 3 0.24185743 + 4 0.35150491 + 5 0.43252267 + 6 0.43252267 + 7 0.59658597 + 8 0.65424632 + 9 0.65424632 + 10 0.94395322 + 11 1.15710180 + 12 1.23953058 + 13 1.67338361 + 14 1.75382273 + 15 1.75382273 + 16 1.94994309 + 17 1.94994309 + 18 1.97149064 + 19 1.97149064 + 20 1.98003485 + 21 1.98003485 + 22 2.22370649 + 23 2.22370649 + 24 2.28754409 + 25 2.55568935 + 26 2.72138203 + 27 2.72138203 + 28 3.05923411 + 29 3.12491583 + 30 3.68741640 + 31 4.41948866 + 32 4.41948866 + 33 4.54009371 + 34 4.54009371 + 35 4.56162030 + 36 4.86797074 + 37 5.68778715 + 38 5.68778715 + 39 5.85319878 + 40 5.85319878 + 41 5.94098936 + 42 6.03822009 + 43 6.03822009 + 44 6.10018365 + 45 6.10018365 + 46 6.32359477 + 47 6.32359477 + 48 7.02339033 + 49 7.02339033 + 50 8.08211246 + 51 8.08838272 + 52 8.08838272 + 53 8.19819810 + 54 8.19819810 + 55 8.22348720 + 56 8.22348720 + 57 8.60084053 + 58 8.60084053 + 59 8.83052298 + 60 9.20984289 + 61 9.58241960 + 62 9.70717261 + 63 9.70717261 + 64 9.76328474 + 65 9.76328474 + 66 9.88809692 + 67 9.93216058 + 68 10.28373766 + 69 22.56802664 + 70 23.54681830 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49343058 + 2 0.06834257 + 3 0.24185743 + 4 0.35150491 + 5 0.43252267 + 6 0.43252267 + 7 0.59658597 + 8 0.65424632 + 9 0.65424632 + 10 0.94395322 + 11 1.15710180 + 12 1.23953058 + 13 1.67338361 + 14 1.75382273 + 15 1.75382273 + 16 1.94994309 + 17 1.94994309 + 18 1.97149064 + 19 1.97149064 + 20 1.98003485 + 21 1.98003485 + 22 2.22370649 + 23 2.22370649 + 24 2.28754409 + 25 2.55568935 + 26 2.72138203 + 27 2.72138203 + 28 3.05923411 + 29 3.12491583 + 30 3.68741640 + 31 4.41948866 + 32 4.41948866 + 33 4.54009371 + 34 4.54009371 + 35 4.56162030 + 36 4.86797074 + 37 5.68778715 + 38 5.68778715 + 39 5.85319878 + 40 5.85319878 + 41 5.94098936 + 42 6.03822009 + 43 6.03822009 + 44 6.10018365 + 45 6.10018365 + 46 6.32359477 + 47 6.32359477 + 48 7.02339033 + 49 7.02339033 + 50 8.08211246 + 51 8.08838272 + 52 8.08838272 + 53 8.19819810 + 54 8.19819810 + 55 8.22348720 + 56 8.22348720 + 57 8.60084053 + 58 8.60084053 + 59 8.83052298 + 60 9.20984289 + 61 9.58241960 + 62 9.70717261 + 63 9.70717261 + 64 9.76328474 + 65 9.76328474 + 66 9.88809692 + 67 9.93216058 + 68 10.28373766 + 69 22.56802664 + 70 23.54681830 + + Total CPU time for UHF = 4.005 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.564 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.233360 | 6.350039 | + | 2 | 0.330226 | 8.985915 | + | 3 | 0.442993 | 12.054453 | + | 4 | 0.484364 | 13.180221 | + | 5 | 0.534916 | 14.555797 | + | 6 | 0.534916 | 14.555797 | + | 7 | 0.581763 | 15.830584 | + | 8 | 0.614381 | 16.718160 | + | 9 | 0.616724 | 16.781924 | + | 10 | 0.616724 | 16.781924 | + | 11 | 0.729585 | 19.853006 | + | 12 | 0.780745 | 21.245165 | + | 13 | 0.822659 | 22.385701 | + | 14 | 0.822659 | 22.385701 | + | 15 | 0.851636 | 23.174184 | + | 16 | 0.851636 | 23.174184 | + | 17 | 1.111774 | 30.252916 | + | 18 | 1.136927 | 30.937346 | + | 19 | 1.248320 | 33.968518 | + | 20 | 1.276127 | 34.725187 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.573251 2.475119 0.544900 + 3 -0.000000 -0.000000 0.109603 0.012013 0.003548 + 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 -0.000000 0.000000 0.000000 + 8 0.000000 0.000000 -0.282028 0.079540 0.032579 + 9 1.325692 -0.276936 0.000000 1.834152 0.754111 + 10 -0.276936 -1.325692 -0.000000 1.834152 0.754111 + 11 -0.000000 -0.000000 0.466617 0.217731 0.105902 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.097876 0.043909 -0.000000 0.011508 0.006311 + 14 0.043909 0.097876 -0.000000 0.011508 0.006311 + 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 -0.117379 0.013778 0.010443 + 19 -0.000000 0.000000 0.073512 0.005404 0.004497 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.350039 eV f = 0.0000 = 0.8457 + ------------------------------------------------------------- + 1A -> 2A = 0.673678 + 1A -> 4A = 0.204250 + 1B -> 2B = 0.673678 + 1B -> 4B = -0.204250 + + ------------------------------------------------------------- + Excitation n. 2: 8.985915 eV f = 0.5449 = 0.1005 + ------------------------------------------------------------- + 1A -> 2A = 0.679819 + 1A -> 3A = -0.164723 + 1B -> 2B = -0.679819 + 1B -> 3B = -0.164723 + + ------------------------------------------------------------- + Excitation n. 3: 12.054453 eV f = 0.0035 = 1.5089 + ------------------------------------------------------------- + 1A -> 2A = 0.174351 + 1A -> 3A = 0.679822 + 1B -> 2B = -0.174351 + 1B -> 3B = 0.679822 + + ------------------------------------------------------------- + Excitation n. 4: 13.180221 eV f = 0.0000 = 0.8530 + ------------------------------------------------------------- + 1A -> 3A = -0.680621 + 1A -> 4A = -0.160743 + 1B -> 3B = 0.680621 + 1B -> 4B = 0.160743 + + ------------------------------------------------------------- + Excitation n. 5: 14.555797 eV f = 0.0000 = 1.5772 + ------------------------------------------------------------- + 1A -> 6A = 0.694830 + 1B -> 5B = -0.503421 + 1B -> 6B = 0.486512 + + ------------------------------------------------------------- + Excitation n. 6: 14.555797 eV f = 0.0000 = 1.5772 + ------------------------------------------------------------- + 1A -> 5A = -0.694830 + 1B -> 5B = 0.486512 + 1B -> 6B = 0.503421 + + ------------------------------------------------------------- + Excitation n. 7: 15.830584 eV f = 0.0000 = 1.1388 + ------------------------------------------------------------- + 1A -> 2A = -0.192336 + 1A -> 3A = -0.182844 + 1A -> 4A = 0.652123 + 1B -> 2B = -0.192336 + 1B -> 3B = 0.182844 + 1B -> 4B = -0.652123 + + ------------------------------------------------------------- + Excitation n. 8: 16.718160 eV f = 0.0326 = 0.4558 + ------------------------------------------------------------- + 1A -> 4A = 0.695471 + 1B -> 4B = 0.695471 + + ------------------------------------------------------------- + Excitation n. 9: 16.781924 eV f = 0.7541 = 0.4715 + ------------------------------------------------------------- + 1A -> 5A = 0.365128 + 1A -> 6A = 0.589039 + 1A -> 9A = -0.119518 + 1B -> 5B = 0.690174 + 1B -> 8B = 0.134296 + + ------------------------------------------------------------- + Excitation n. 10: 16.781924 eV f = 0.7541 = 0.4715 + ------------------------------------------------------------- + 1A -> 5A = 0.589039 + 1A -> 6A = -0.365128 + 1A -> 8A = 0.119518 + 1B -> 6B = 0.690174 + 1B -> 9B = -0.134296 + + ------------------------------------------------------------- + Excitation n. 11: 19.853006 eV f = 0.1059 = 1.5557 + ------------------------------------------------------------- + 1A -> 7A = -0.689148 + 1B -> 7B = 0.689148 + + ------------------------------------------------------------- + Excitation n. 12: 21.245165 eV f = 0.0000 = 0.3997 + ------------------------------------------------------------- + 1A -> 7A = 0.697600 + 1A -> 10A = -0.100537 + 1B -> 7B = 0.697600 + 1B -> 10B = -0.100537 + + ------------------------------------------------------------- + Excitation n. 13: 22.385701 eV f = 0.0063 = 1.5264 + ------------------------------------------------------------- + 1A -> 8A = -0.470735 + 1A -> 9A = 0.507214 + 1B -> 5B = 0.138240 + 1B -> 8B = -0.617330 + 1B -> 9B = 0.312666 + + ------------------------------------------------------------- + Excitation n. 14: 22.385701 eV f = 0.0063 = 1.5264 + ------------------------------------------------------------- + 1A -> 8A = -0.507214 + 1A -> 9A = -0.470735 + 1B -> 6B = 0.138240 + 1B -> 8B = 0.312666 + 1B -> 9B = 0.617330 + + ------------------------------------------------------------- + Excitation n. 15: 23.174184 eV f = 0.0000 = 0.4241 + ------------------------------------------------------------- + 1A -> 8A = -0.297188 + 1A -> 9A = 0.634667 + 1B -> 8B = 0.692002 + 1B -> 9B = -0.110709 + + ------------------------------------------------------------- + Excitation n. 16: 23.174184 eV f = 0.0000 = 0.4241 + ------------------------------------------------------------- + 1A -> 8A = -0.634667 + 1A -> 9A = -0.297188 + 1B -> 8B = -0.110709 + 1B -> 9B = -0.692002 + + ------------------------------------------------------------- + Excitation n. 17: 30.252916 eV f = 0.0000 = 1.5790 + ------------------------------------------------------------- + 1A -> 10A = -0.690871 + 1B -> 10B = -0.690871 + + ------------------------------------------------------------- + Excitation n. 18: 30.937346 eV f = 0.0104 = 0.4426 + ------------------------------------------------------------- + 1A -> 10A = -0.692334 + 1A -> 11A = -0.105530 + 1B -> 10B = 0.692334 + 1B -> 11B = -0.105530 + + ------------------------------------------------------------- + Excitation n. 19: 33.968518 eV f = 0.0045 = 1.3163 + ------------------------------------------------------------- + 1A -> 10A = 0.100170 + 1A -> 11A = -0.693607 + 1B -> 10B = -0.100170 + 1B -> 11B = -0.693607 + + ------------------------------------------------------------- + Excitation n. 20: 34.725187 eV f = 0.0000 = 0.9797 + ------------------------------------------------------------- + 1A -> 11A = -0.668270 + 1A -> 12A = 0.207164 + 1B -> 11B = 0.668270 + 1B -> 12B = 0.207164 + +Thomas-Reiche-Kuhn sum rule = 2.222713 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 21.742 seconds + diff --git a/output/H2/CIS/h2_cis_quack_22.out b/output/H2/CIS/h2_cis_quack_22.out new file mode 100644 index 0000000..7e01256 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_22.out @@ -0,0 +1,2616 @@ +210 significant shell pairs computed in 0.000098 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.488372 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 2.9290754945 + + ------------------ + Nuclear repulsion energy = 0.3414046520 + ------------------ + + 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 = 1.128 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9636507219 | -0.5465295892 | 1.000000 | + | 2 | -0.9975647535 | -0.4948864472 | 0.020258 | + | 3 | -1.0007326953 | -0.4871048887 | 0.015384 | + | 4 | -1.0028171409 | -0.4904406178 | 0.016424 | + | 5 | -1.0052584419 | -0.4977425563 | 0.017716 | + | 6 | -1.0080017500 | -0.5072675707 | 0.018276 | + | 7 | -1.0108017357 | -0.5181789887 | 0.017874 | + | 8 | -1.0133638488 | -0.5296152000 | 0.016507 | + | 9 | -1.0154583805 | -0.5406715842 | 0.014407 | + | 10 | -1.0169958457 | -0.5506056726 | 0.011945 | + | 11 | -1.0180212168 | -0.5589878611 | 0.009497 | + | 12 | -1.0186522755 | -0.5657095365 | 0.007287 | + | 13 | -1.0190165626 | -0.5708913985 | 0.005441 | + | 14 | -1.0192167679 | -0.5747701367 | 0.003980 | + | 15 | -1.0193228380 | -0.5776115757 | 0.002869 | + | 16 | -1.0193775506 | -0.5796611184 | 0.002046 | + | 17 | -1.0194052337 | -0.5811232536 | 0.001448 | + | 18 | -1.0194190498 | -0.5821582428 | 0.001019 | + | 19 | -1.0194258786 | -0.5828868717 | 0.000714 | + | 20 | -1.0194292309 | -0.5833978604 | 0.000500 | + | 21 | -1.0194308687 | -0.5837552581 | 0.000349 | + | 22 | -1.0194316662 | -0.5840047636 | 0.000243 | + | 23 | -1.0194320536 | -0.5841787205 | 0.000169 | + | 24 | -1.0194322415 | -0.5842998945 | 0.000118 | + | 25 | -1.0194323325 | -0.5843842479 | 0.000082 | + | 26 | -1.0194323766 | -0.5844429433 | 0.000057 | + | 27 | -1.0194323979 | -0.5844837728 | 0.000040 | + | 28 | -1.0194324082 | -0.5845121684 | 0.000028 | + | 29 | -1.0194324132 | -0.5845319136 | 0.000019 | + | 30 | -1.0194324156 | -0.5845456424 | 0.000013 | + | 31 | -1.0194324168 | -0.5845551872 | 0.000009 | + | 32 | -1.0194324174 | -0.5845618229 | 0.000006 | + | 33 | -1.0194324176 | -0.5845664359 | 0.000004 | + | 34 | -1.0194324178 | -0.5845696427 | 0.000003 | + | 35 | -1.0194324178 | -0.5845718719 | 0.000002 | + | 36 | -1.0194324179 | -0.5845734216 | 0.000002 | + | 37 | -1.0194324179 | -0.5845744988 | 0.000001 | + | 38 | -1.0194324179 | -0.5845752476 | 0.000001 | + | 39 | -1.0194324179 | -0.5845757682 | 0.000001 | + | 40 | -1.0194324179 | -0.5845761300 | 0.000000 | + | 41 | -1.0194324179 | -0.5845763815 | 0.000000 | + | 42 | -1.0194324179 | -0.5845765564 | 0.000000 | + | 43 | -1.0194324179 | -0.5845766779 | 0.000000 | + | 44 | -1.0194324179 | -0.5845767624 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.7328569078 au + One-electron a energy: -0.8664284539 au + One-electron b energy: -0.8664284539 au + Kinetic energy: 0.9173581053 au + Kinetic a energy: 0.4586790526 au + Kinetic b energy: 0.4586790526 au + Potential energy: -2.6502150131 au + Potential a energy: -1.3251075065 au + Potential b energy: -1.3251075065 au + ------------------------------------------------- + Two-electron energy: 0.3720198379 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.3720198379 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9565966003 au + Hartree aa energy: 0.2922883812 au + Hartree ab energy: 0.3720198379 au + Hartree bb energy: 0.2922883812 au + Exchange energy: -0.5845767624 au + Exchange a energy: -0.2922883812 au + Exchange b energy: -0.2922883812 au + ------------------------------------------------- + Electronic energy: -1.3608370699 au + Nuclear repulsion: 0.3414046520 au + UHF energy: -1.0194324179 au + ------------------------------------------------- + UHF HOMO a energy: -13.453543 eV + UHF LUMO a energy: 1.827687 eV + UHF HOMOa-LUMOa gap: 15.281230 eV + ------------------------------------------------- + UHF HOMO b energy: -13.453543 eV + UHF LUMO b energy: 1.827687 eV + UHF HOMOb-LUMOb gap : 15.281230 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.881616 + (exact) : 0.000000 + : 0.635119 + ------------------------------------------------- + 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 0.95081430 0.31647727 -0.09627634 -0.13890957 0.00000000 + 2 -0.00954933 0.01731768 -0.24170341 0.10802823 0.00000000 + 3 -0.01223739 -0.13470239 2.40957702 -1.03874089 0.00000000 + 4 0.00025386 0.62638583 -2.03981858 1.51724887 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.49989817 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.18615006 + 7 0.00173412 0.01410518 0.01974800 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-1.44595899 15.57336069 -15.43676432 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 -2.10455443 0.01196393 0.34686513 -0.11098531 0.61529259 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 45 10.22806047 -0.97921220 0.85260433 0.36363590 -2.20739510 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 -0.66573423 0.07491103 -0.77000362 0.01633092 0.24971060 + 49 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.33093043 -0.03990560 -0.09732379 -3.56026400 3.57501199 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.66822896 -0.29604660 -0.67009754 -3.48947901 3.54505488 + 55 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 -0.38588972 0.17743950 0.15759962 -3.31304051 3.40290577 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 -1.20315637 -0.02610417 1.43090025 -3.27105027 3.80167341 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -2.53763276 0.31632544 -0.10128562 -0.11503773 0.48340392 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -4.97821583 0.82600453 -1.28305563 -0.19708006 0.84231203 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49440859 + 2 0.06716627 + 3 0.24279687 + 4 0.35032358 + 5 0.43271269 + 6 0.43271269 + 7 0.58724512 + 8 0.64827696 + 9 0.64827696 + 10 0.93427351 + 11 1.15757671 + 12 1.24043827 + 13 1.66072163 + 14 1.76158540 + 15 1.76158540 + 16 1.93621634 + 17 1.93621634 + 18 1.96488814 + 19 1.96488814 + 20 1.98162550 + 21 1.98162550 + 22 2.20883438 + 23 2.20883438 + 24 2.26077118 + 25 2.50319251 + 26 2.67784234 + 27 2.67784234 + 28 3.05368037 + 29 3.12245831 + 30 3.60796245 + 31 4.41160494 + 32 4.41160494 + 33 4.53751079 + 34 4.53751079 + 35 4.60555264 + 36 4.83633927 + 37 5.71819872 + 38 5.71819872 + 39 5.87888780 + 40 5.89340273 + 41 5.89340273 + 42 6.04436767 + 43 6.04436767 + 44 6.09334665 + 45 6.09334665 + 46 6.26798101 + 47 6.26798101 + 48 6.85912056 + 49 6.85912056 + 50 7.85499781 + 51 8.08801548 + 52 8.08801548 + 53 8.16721740 + 54 8.16721740 + 55 8.21622371 + 56 8.21622371 + 57 8.58151857 + 58 8.58151857 + 59 8.72638861 + 60 9.22638518 + 61 9.59788725 + 62 9.71140244 + 63 9.71140244 + 64 9.75927241 + 65 9.75927241 + 66 9.89410110 + 67 9.94265550 + 68 10.17296119 + 69 22.60818691 + 70 23.45456523 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49440859 + 2 0.06716627 + 3 0.24279687 + 4 0.35032358 + 5 0.43271269 + 6 0.43271269 + 7 0.58724512 + 8 0.64827696 + 9 0.64827696 + 10 0.93427351 + 11 1.15757671 + 12 1.24043827 + 13 1.66072163 + 14 1.76158540 + 15 1.76158540 + 16 1.93621634 + 17 1.93621634 + 18 1.96488814 + 19 1.96488814 + 20 1.98162550 + 21 1.98162550 + 22 2.20883438 + 23 2.20883438 + 24 2.26077118 + 25 2.50319251 + 26 2.67784234 + 27 2.67784234 + 28 3.05368037 + 29 3.12245831 + 30 3.60796245 + 31 4.41160494 + 32 4.41160494 + 33 4.53751079 + 34 4.53751079 + 35 4.60555264 + 36 4.83633927 + 37 5.71819872 + 38 5.71819872 + 39 5.87888780 + 40 5.89340273 + 41 5.89340273 + 42 6.04436767 + 43 6.04436767 + 44 6.09334665 + 45 6.09334665 + 46 6.26798101 + 47 6.26798101 + 48 6.85912056 + 49 6.85912056 + 50 7.85499781 + 51 8.08801548 + 52 8.08801548 + 53 8.16721740 + 54 8.16721740 + 55 8.21622371 + 56 8.21622371 + 57 8.58151857 + 58 8.58151857 + 59 8.72638861 + 60 9.22638518 + 61 9.59788725 + 62 9.71140244 + 63 9.71140244 + 64 9.75927241 + 65 9.75927241 + 66 9.89410110 + 67 9.94265550 + 68 10.17296119 + 69 22.60818691 + 70 23.45456523 + + Total CPU time for UHF = 3.468 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.746 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.244068 | 6.641436 | + | 2 | 0.328584 | 8.941227 | + | 3 | 0.445290 | 12.116950 | + | 4 | 0.483254 | 13.150008 | + | 5 | 0.538533 | 14.654216 | + | 6 | 0.538533 | 14.654216 | + | 7 | 0.587603 | 15.989498 | + | 8 | 0.614685 | 16.726424 | + | 9 | 0.614877 | 16.731652 | + | 10 | 0.614877 | 16.731652 | + | 11 | 0.723302 | 19.682037 | + | 12 | 0.771834 | 21.002681 | + | 13 | 0.823526 | 22.409284 | + | 14 | 0.823526 | 22.409284 | + | 15 | 0.849961 | 23.128623 | + | 16 | 0.849961 | 23.128623 | + | 17 | 1.106250 | 30.102589 | + | 18 | 1.129477 | 30.734637 | + | 19 | 1.251168 | 34.046024 | + | 20 | 1.274475 | 34.680219 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.526138 2.329098 0.510203 + 3 0.000000 0.000000 -0.161549 0.026098 0.007748 + 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 0.000000 0.000000 0.000000 + 8 0.000000 -0.000000 -0.266857 0.071213 0.029182 + 9 0.931982 0.979542 -0.000000 1.828093 0.749368 + 10 -0.979542 0.931982 -0.000000 1.828093 0.749368 + 11 -0.000000 0.000000 0.505726 0.255759 0.123327 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.114657 -0.005102 0.000000 0.013172 0.007232 + 14 -0.005102 -0.114657 -0.000000 0.013172 0.007232 + 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 0.125619 0.015780 0.011882 + 19 -0.000000 -0.000000 0.072601 0.005271 0.004397 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.641436 eV f = 0.0000 = 0.7346 + ------------------------------------------------------------- + 1A -> 2A = -0.676352 + 1A -> 4A = 0.194468 + 1B -> 2B = 0.676352 + 1B -> 4B = 0.194468 + + ------------------------------------------------------------- + Excitation n. 2: 8.941227 eV f = 0.5102 = 0.1053 + ------------------------------------------------------------- + 1A -> 2A = 0.680838 + 1A -> 3A = -0.155439 + 1B -> 2B = 0.680838 + 1B -> 3B = 0.155439 + + ------------------------------------------------------------- + Excitation n. 3: 12.116950 eV f = 0.0077 = 1.4483 + ------------------------------------------------------------- + 1A -> 2A = -0.165765 + 1A -> 3A = -0.681931 + 1B -> 2B = -0.165765 + 1B -> 3B = 0.681931 + + ------------------------------------------------------------- + Excitation n. 4: 13.150008 eV f = 0.0000 = 0.8809 + ------------------------------------------------------------- + 1A -> 3A = 0.684069 + 1A -> 4A = -0.147240 + 1B -> 3B = 0.684069 + 1B -> 4B = -0.147240 + + ------------------------------------------------------------- + Excitation n. 5: 14.654216 eV f = 0.0000 = 1.5228 + ------------------------------------------------------------- + 1A -> 5A = -0.666968 + 1A -> 6A = -0.209112 + 1B -> 5B = 0.649601 + 1B -> 6B = -0.258056 + + ------------------------------------------------------------- + Excitation n. 6: 14.654216 eV f = 0.0000 = 1.5228 + ------------------------------------------------------------- + 1A -> 5A = 0.209112 + 1A -> 6A = -0.666968 + 1B -> 5B = -0.258056 + 1B -> 6B = -0.649601 + + ------------------------------------------------------------- + Excitation n. 7: 15.989498 eV f = 0.0000 = 1.1067 + ------------------------------------------------------------- + 1A -> 2A = 0.184113 + 1A -> 3A = 0.167935 + 1A -> 4A = 0.658641 + 1B -> 2B = -0.184113 + 1B -> 3B = 0.167935 + 1B -> 4B = 0.658641 + + ------------------------------------------------------------- + Excitation n. 8: 16.726424 eV f = 0.0292 = 0.5209 + ------------------------------------------------------------- + 1A -> 4A = -0.693285 + 1B -> 4B = 0.693285 + + ------------------------------------------------------------- + Excitation n. 9: 16.731652 eV f = 0.7494 = 0.5260 + ------------------------------------------------------------- + 1A -> 5A = 0.621121 + 1A -> 6A = 0.302956 + 1A -> 8A = 0.109352 + 1B -> 5B = 0.596912 + 1B -> 6B = -0.348237 + 1B -> 8B = 0.131139 + + ------------------------------------------------------------- + Excitation n. 10: 16.731652 eV f = 0.7494 = 0.5260 + ------------------------------------------------------------- + 1A -> 5A = -0.302956 + 1A -> 6A = 0.621121 + 1A -> 9A = -0.109352 + 1B -> 5B = -0.348237 + 1B -> 6B = -0.596912 + 1B -> 9B = -0.131139 + + ------------------------------------------------------------- + Excitation n. 11: 19.682037 eV f = 0.1233 = 1.4984 + ------------------------------------------------------------- + 1A -> 7A = 0.686946 + 1B -> 7B = 0.686946 + + ------------------------------------------------------------- + Excitation n. 12: 21.002681 eV f = 0.0000 = 0.4466 + ------------------------------------------------------------- + 1A -> 7A = 0.696531 + 1A -> 10A = 0.105881 + 1B -> 7B = -0.696531 + 1B -> 10B = 0.105881 + + ------------------------------------------------------------- + Excitation n. 13: 22.409284 eV f = 0.0072 = 1.4718 + ------------------------------------------------------------- + 1A -> 5A = -0.136851 + 1A -> 8A = 0.685482 + 1B -> 5B = -0.140780 + 1B -> 8B = 0.160186 + 1B -> 9B = 0.671226 + + ------------------------------------------------------------- + Excitation n. 14: 22.409284 eV f = 0.0072 = 1.4718 + ------------------------------------------------------------- + 1A -> 6A = 0.136851 + 1A -> 9A = 0.685482 + 1B -> 6B = -0.140780 + 1B -> 8B = -0.671226 + 1B -> 9B = 0.160186 + + ------------------------------------------------------------- + Excitation n. 15: 23.128623 eV f = 0.0000 = 0.4786 + ------------------------------------------------------------- + 1A -> 8A = -0.310019 + 1A -> 9A = 0.627124 + 1B -> 8B = 0.695386 + + ------------------------------------------------------------- + Excitation n. 16: 23.128623 eV f = 0.0000 = 0.4786 + ------------------------------------------------------------- + 1A -> 8A = -0.627124 + 1A -> 9A = -0.310019 + 1B -> 9B = 0.695386 + + ------------------------------------------------------------- + Excitation n. 17: 30.102589 eV f = 0.0000 = 1.5312 + ------------------------------------------------------------- + 1A -> 7A = 0.100715 + 1A -> 10A = -0.690093 + 1B -> 7B = -0.100715 + 1B -> 10B = -0.690093 + + ------------------------------------------------------------- + Excitation n. 18: 30.734637 eV f = 0.0119 = 0.4849 + ------------------------------------------------------------- + 1A -> 10A = 0.691792 + 1A -> 11A = -0.103263 + 1B -> 10B = -0.691792 + 1B -> 11B = -0.103263 + + ------------------------------------------------------------- + Excitation n. 19: 34.046024 eV f = 0.0044 = 1.2573 + ------------------------------------------------------------- + 1A -> 11A = 0.693961 + 1B -> 11B = 0.693961 + + ------------------------------------------------------------- + Excitation n. 20: 34.680219 eV f = 0.0000 = 0.9912 + ------------------------------------------------------------- + 1A -> 11A = 0.672877 + 1A -> 12A = 0.191237 + 1B -> 11B = -0.672877 + 1B -> 12B = 0.191237 + +Thomas-Reiche-Kuhn sum rule = 2.199938 + + Total CPU time for CIS = 0.011 seconds + + Total CPU time for QuAcK = 20.354 seconds + diff --git a/output/H2/CIS/h2_cis_quack_23.out b/output/H2/CIS/h2_cis_quack_23.out new file mode 100644 index 0000000..f2275af --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_23.out @@ -0,0 +1,2620 @@ +210 significant shell pairs computed in 0.000137 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 4.037578 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 3.0235618007 + + ------------------ + Nuclear repulsion energy = 0.3307357567 + ------------------ + + 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 = 1.187 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9561243335 | -0.5373424486 | 1.000000 | + | 2 | -0.9894578446 | -0.4879726993 | 0.021494 | + | 3 | -0.9932092844 | -0.4816373586 | 0.017843 | + | 4 | -0.9961783713 | -0.4869102333 | 0.019743 | + | 5 | -0.9997449413 | -0.4968850552 | 0.021266 | + | 6 | -1.0036873950 | -0.5096297993 | 0.021535 | + | 7 | -1.0075100871 | -0.5237941377 | 0.020302 | + | 8 | -1.0107231745 | -0.5379027549 | 0.017787 | + | 9 | -1.0130713991 | -0.5506492009 | 0.014565 | + | 10 | -1.0145862631 | -0.5612528805 | 0.011270 | + | 11 | -1.0154680530 | -0.5695190239 | 0.008343 | + | 12 | -1.0159421066 | -0.5756591355 | 0.005977 | + | 13 | -1.0161824371 | -0.5800654988 | 0.004184 | + | 14 | -1.0162992801 | -0.5831527538 | 0.002883 | + | 15 | -1.0163544505 | -0.5852805787 | 0.001966 | + | 16 | -1.0163799829 | -0.5867309006 | 0.001330 | + | 17 | -1.0163916389 | -0.5877120449 | 0.000895 | + | 18 | -1.0163969111 | -0.5883724517 | 0.000601 | + | 19 | -1.0163992811 | -0.5888154711 | 0.000402 | + | 20 | -1.0164003421 | -0.5891119900 | 0.000269 | + | 21 | -1.0164008158 | -0.5893101547 | 0.000179 | + | 22 | -1.0164010268 | -0.5894424555 | 0.000120 | + | 23 | -1.0164011207 | -0.5895307242 | 0.000080 | + | 24 | -1.0164011625 | -0.5895895890 | 0.000053 | + | 25 | -1.0164011811 | -0.5896288333 | 0.000035 | + | 26 | -1.0164011893 | -0.5896549915 | 0.000024 | + | 27 | -1.0164011930 | -0.5896724250 | 0.000016 | + | 28 | -1.0164011946 | -0.5896840427 | 0.000010 | + | 29 | -1.0164011953 | -0.5896917844 | 0.000007 | + | 30 | -1.0164011956 | -0.5896969429 | 0.000005 | + | 31 | -1.0164011958 | -0.5897003802 | 0.000003 | + | 32 | -1.0164011959 | -0.5897026704 | 0.000002 | + | 33 | -1.0164011959 | -0.5897041964 | 0.000001 | + | 34 | -1.0164011959 | -0.5897052132 | 0.000001 | + | 35 | -1.0164011959 | -0.5897058907 | 0.000001 | + | 36 | -1.0164011959 | -0.5897063421 | 0.000000 | + | 37 | -1.0164011959 | -0.5897066428 | 0.000000 | + | 38 | -1.0164011959 | -0.5897068432 | 0.000000 | + | 39 | -1.0164011959 | -0.5897069767 | 0.000000 | + | 40 | -1.0164011959 | -0.5897070657 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.7037908062 au + One-electron a energy: -0.8518954031 au + One-electron b energy: -0.8518954031 au + Kinetic energy: 0.9273806296 au + Kinetic a energy: 0.4636903148 au + Kinetic b energy: 0.4636903148 au + Potential energy: -2.6311714357 au + Potential a energy: -1.3155857179 au + Potential b energy: -1.3155857179 au + ------------------------------------------------- + Two-electron energy: 0.3566538536 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.3566538536 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9463609193 au + Hartree aa energy: 0.2948535328 au + Hartree ab energy: 0.3566538536 au + Hartree bb energy: 0.2948535328 au + Exchange energy: -0.5897070657 au + Exchange a energy: -0.2948535328 au + Exchange b energy: -0.2948535328 au + ------------------------------------------------- + Electronic energy: -1.3471369526 au + Nuclear repulsion: 0.3307357567 au + UHF energy: -1.0164011959 au + ------------------------------------------------- + UHF HOMO a energy: -13.476208 eV + UHF LUMO a energy: 1.796301 eV + UHF HOMOa-LUMOa gap: 15.272509 eV + ------------------------------------------------- + UHF HOMO b energy: -13.476208 eV + UHF LUMO b energy: 1.796301 eV + UHF HOMOb-LUMOb gap : 15.272509 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.934424 + (exact) : 0.000000 + : 0.685499 + ------------------------------------------------- + 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 -0.96046086 -0.30069247 0.09530464 0.13343987 0.00000000 + 2 0.00887449 -0.01575181 0.24438438 -0.09988623 0.00000000 + 3 0.01070949 0.11337191 -2.44777931 0.95263450 0.00000000 + 4 -0.00032412 -0.57065601 2.07558472 -1.42034598 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.21099292 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49623894 + 7 -0.00140618 -0.01299145 -0.02077659 -0.15422071 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.75973976 + 9 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 + 23 0.09225746 0.28092107 0.29312678 -3.28006604 -3.42840041 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.53539567 0.42534089 1.52289069 -3.22080654 -3.79682998 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 28 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 33 -1.73457814 -1.95005721 -0.37403061 0.10360072 0.45537548 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 -3.45818724 -4.22319571 0.16557239 0.23338488 0.74823433 + 36 -4.32271555 4.69366553 -7.27187313 -55.19986080 55.45205433 + 37 0.79063548 -1.05182813 1.68113047 26.71795366 -26.72460405 + 38 2.87960481 -2.89015982 4.38361510 32.37341814 -33.14746821 + 39 1.32503486 -1.24086590 1.80867721 15.62426593 -15.38039654 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 -1.94628729 0.57677440 -0.61476305 -0.11158323 0.56706785 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 45 9.98298718 -3.69502877 0.80677249 0.41869574 -1.98709204 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 -0.81312774 0.21355646 0.52504158 0.00730100 0.22567577 + 49 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.38084103 -0.42419226 0.77964954 -3.50958084 3.52271229 + 55 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 -0.71664943 0.27602489 -1.44534878 -3.27422237 3.75111309 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -5.03249675 2.12988108 0.31561732 -0.24411772 0.74506591 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49524152 + 2 0.06601284 + 3 0.24366577 + 4 0.34938289 + 5 0.43309862 + 6 0.43309862 + 7 0.57815612 + 8 0.64246995 + 9 0.64246995 + 10 0.92429135 + 11 1.15741139 + 12 1.24133616 + 13 1.65085321 + 14 1.77062987 + 15 1.77062987 + 16 1.92285427 + 17 1.92285427 + 18 1.95279555 + 19 1.95279555 + 20 1.99179874 + 21 1.99179874 + 22 2.19513906 + 23 2.19513906 + 24 2.23247268 + 25 2.45469683 + 26 2.63539603 + 27 2.63539603 + 28 3.04889977 + 29 3.12019852 + 30 3.52992226 + 31 4.40426652 + 32 4.40426652 + 33 4.53579687 + 34 4.53579687 + 35 4.63521242 + 36 4.80525961 + 37 5.75528685 + 38 5.75528685 + 39 5.85441320 + 40 5.92911436 + 41 5.92911436 + 42 6.04852031 + 43 6.04852031 + 44 6.08880320 + 45 6.08880320 + 46 6.22232234 + 47 6.22232234 + 48 6.71453381 + 49 6.71453381 + 50 7.63090594 + 51 8.08870504 + 52 8.08870504 + 53 8.13851425 + 54 8.13851425 + 55 8.20912283 + 56 8.20912283 + 57 8.55674863 + 58 8.55674863 + 59 8.62998337 + 60 9.23670383 + 61 9.61464667 + 62 9.71254823 + 63 9.71254823 + 64 9.75743517 + 65 9.75743517 + 66 9.88023962 + 67 9.95687435 + 68 10.08693576 + 69 22.66198342 + 70 23.37355128 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49524152 + 2 0.06601284 + 3 0.24366577 + 4 0.34938289 + 5 0.43309862 + 6 0.43309862 + 7 0.57815612 + 8 0.64246995 + 9 0.64246995 + 10 0.92429135 + 11 1.15741139 + 12 1.24133616 + 13 1.65085321 + 14 1.77062987 + 15 1.77062987 + 16 1.92285427 + 17 1.92285427 + 18 1.95279555 + 19 1.95279555 + 20 1.99179874 + 21 1.99179874 + 22 2.19513906 + 23 2.19513906 + 24 2.23247268 + 25 2.45469683 + 26 2.63539603 + 27 2.63539603 + 28 3.04889977 + 29 3.12019852 + 30 3.52992226 + 31 4.40426652 + 32 4.40426652 + 33 4.53579687 + 34 4.53579687 + 35 4.63521242 + 36 4.80525961 + 37 5.75528685 + 38 5.75528685 + 39 5.85441320 + 40 5.92911436 + 41 5.92911436 + 42 6.04852031 + 43 6.04852031 + 44 6.08880320 + 45 6.08880320 + 46 6.22232234 + 47 6.22232234 + 48 6.71453381 + 49 6.71453381 + 50 7.63090594 + 51 8.08870504 + 52 8.08870504 + 53 8.13851425 + 54 8.13851425 + 55 8.20912283 + 56 8.20912283 + 57 8.55674863 + 58 8.55674863 + 59 8.62998337 + 60 9.23670383 + 61 9.61464667 + 62 9.71254823 + 63 9.71254823 + 64 9.75743517 + 65 9.75743517 + 66 9.88023962 + 67 9.95687435 + 68 10.08693576 + 69 22.66198342 + 70 23.37355128 + + Total CPU time for UHF = 3.258 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.595 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.253690 | 6.903258 | + | 2 | 0.327458 | 8.910579 | + | 3 | 0.447298 | 12.171607 | + | 4 | 0.482325 | 13.124732 | + | 5 | 0.542005 | 14.748705 | + | 6 | 0.542005 | 14.748705 | + | 7 | 0.593040 | 16.137434 | + | 8 | 0.613253 | 16.687455 | + | 9 | 0.613253 | 16.687455 | + | 10 | 0.615407 | 16.746079 | + | 11 | 0.717043 | 19.511744 | + | 12 | 0.763115 | 20.765409 | + | 13 | 0.824302 | 22.430394 | + | 14 | 0.824302 | 22.430394 | + | 15 | 0.848389 | 23.085853 | + | 16 | 0.848389 | 23.085853 | + | 17 | 1.100226 | 29.938677 | + | 18 | 1.121694 | 30.522860 | + | 19 | 1.253056 | 34.097395 | + | 20 | 1.272726 | 34.632640 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.479156 2.187904 0.477631 + 3 0.000000 -0.000000 -0.208618 0.043522 0.012978 + 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 0.000000 0.000000 0.000000 + 8 -0.599443 1.209629 0.000000 1.822534 0.745116 + 9 -1.209629 -0.599443 -0.000000 1.822534 0.745116 + 10 0.000000 0.000000 -0.258330 0.066735 0.027379 + 11 0.000000 -0.000000 0.540592 0.292240 0.139699 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 0.057185 0.106163 0.000000 0.014541 0.007991 + 14 -0.106163 0.057185 0.000000 0.014541 0.007991 + 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 0.133595 0.017848 0.013346 + 19 -0.000000 0.000000 -0.071094 0.005054 0.004222 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 6.903258 eV f = 0.0000 = 0.6410 + ------------------------------------------------------------- + 1A -> 2A = 0.678722 + 1A -> 4A = -0.185170 + 1B -> 2B = -0.678722 + 1B -> 4B = 0.185170 + + ------------------------------------------------------------- + Excitation n. 2: 8.910579 eV f = 0.4776 = 0.1104 + ------------------------------------------------------------- + 1A -> 2A = -0.681952 + 1A -> 3A = 0.145741 + 1B -> 2B = -0.681952 + 1B -> 3B = -0.145741 + + ------------------------------------------------------------- + Excitation n. 3: 12.171607 eV f = 0.0130 = 1.3932 + ------------------------------------------------------------- + 1A -> 2A = -0.156712 + 1A -> 3A = -0.683975 + 1B -> 2B = -0.156712 + 1B -> 3B = 0.683975 + + ------------------------------------------------------------- + Excitation n. 4: 13.124732 eV f = 0.0000 = 0.9032 + ------------------------------------------------------------- + 1A -> 3A = -0.687095 + 1A -> 4A = 0.134122 + 1B -> 3B = -0.687095 + 1B -> 4B = -0.134122 + + ------------------------------------------------------------- + Excitation n. 5: 14.748705 eV f = 0.0000 = 1.4731 + ------------------------------------------------------------- + 1A -> 5A = 0.130891 + 1A -> 6A = 0.685420 + 1A -> 8A = -0.105056 + 1B -> 5B = 0.417376 + 1B -> 6B = 0.559223 + 1B -> 8B = 0.106473 + + ------------------------------------------------------------- + Excitation n. 6: 14.748705 eV f = 0.0000 = 1.4731 + ------------------------------------------------------------- + 1A -> 5A = -0.685420 + 1A -> 6A = 0.130891 + 1A -> 9A = 0.105056 + 1B -> 5B = -0.559223 + 1B -> 6B = 0.417376 + 1B -> 9B = -0.106473 + + ------------------------------------------------------------- + Excitation n. 7: 16.137434 eV f = 0.0000 = 1.0799 + ------------------------------------------------------------- + 1A -> 2A = -0.176397 + 1A -> 3A = -0.153439 + 1A -> 4A = -0.664356 + 1B -> 2B = 0.176397 + 1B -> 3B = -0.153439 + 1B -> 4B = 0.664356 + + ------------------------------------------------------------- + Excitation n. 8: 16.687455 eV f = 0.7451 = 0.5750 + ------------------------------------------------------------- + 1A -> 5A = 0.688007 + 1A -> 9A = -0.149698 + 1B -> 5B = -0.601289 + 1B -> 6B = 0.336755 + 1B -> 9B = -0.154870 + + ------------------------------------------------------------- + Excitation n. 9: 16.687455 eV f = 0.7451 = 0.5750 + ------------------------------------------------------------- + 1A -> 6A = -0.688007 + 1A -> 8A = 0.149698 + 1B -> 5B = 0.336755 + 1B -> 6B = 0.601289 + 1B -> 8B = 0.154870 + + ------------------------------------------------------------- + Excitation n. 10: 16.746079 eV f = 0.0274 = 0.5805 + ------------------------------------------------------------- + 1A -> 4A = -0.690898 + 1A -> 7A = -0.100097 + 1B -> 4B = -0.690898 + 1B -> 7B = 0.100097 + + ------------------------------------------------------------- + Excitation n. 11: 19.511744 eV f = 0.1397 = 1.4449 + ------------------------------------------------------------- + 1A -> 4A = -0.109418 + 1A -> 7A = 0.684467 + 1B -> 4B = -0.109418 + 1B -> 7B = -0.684467 + + ------------------------------------------------------------- + Excitation n. 12: 20.765409 eV f = 0.0000 = 0.4888 + ------------------------------------------------------------- + 1A -> 7A = 0.695462 + 1A -> 10A = -0.110577 + 1B -> 7B = 0.695462 + 1B -> 10B = 0.110577 + + ------------------------------------------------------------- + Excitation n. 13: 22.430394 eV f = 0.0080 = 1.4227 + ------------------------------------------------------------- + 1A -> 6A = -0.122693 + 1A -> 8A = -0.652776 + 1A -> 9A = -0.218014 + 1B -> 5B = 0.141906 + 1B -> 8B = -0.611849 + 1B -> 9B = -0.315099 + + ------------------------------------------------------------- + Excitation n. 14: 22.430394 eV f = 0.0080 = 1.4227 + ------------------------------------------------------------- + 1A -> 5A = -0.122693 + 1A -> 8A = 0.218014 + 1A -> 9A = -0.652776 + 1B -> 6B = -0.141906 + 1B -> 8B = 0.315099 + 1B -> 9B = -0.611849 + + ------------------------------------------------------------- + Excitation n. 15: 23.085853 eV f = 0.0000 = 0.5283 + ------------------------------------------------------------- + 1A -> 6A = 0.103338 + 1A -> 8A = 0.694159 + 1B -> 8B = -0.697595 + + ------------------------------------------------------------- + Excitation n. 16: 23.085853 eV f = 0.0000 = 0.5283 + ------------------------------------------------------------- + 1A -> 5A = -0.103338 + 1A -> 9A = -0.694159 + 1B -> 9B = 0.697595 + + ------------------------------------------------------------- + Excitation n. 17: 29.938677 eV f = 0.0000 = 1.4882 + ------------------------------------------------------------- + 1A -> 7A = -0.105022 + 1A -> 10A = -0.689396 + 1B -> 7B = -0.105022 + 1B -> 10B = 0.689396 + + ------------------------------------------------------------- + Excitation n. 18: 30.522860 eV f = 0.0133 = 0.5236 + ------------------------------------------------------------- + 1A -> 10A = -0.691287 + 1A -> 11A = 0.100970 + 1B -> 10B = -0.691287 + 1B -> 11B = -0.100970 + + ------------------------------------------------------------- + Excitation n. 19: 34.097395 eV f = 0.0042 = 1.2103 + ------------------------------------------------------------- + 1A -> 11A = 0.694185 + 1B -> 11B = -0.694185 + + ------------------------------------------------------------- + Excitation n. 20: 34.632640 eV f = 0.0000 = 0.9963 + ------------------------------------------------------------- + 1A -> 11A = -0.676353 + 1A -> 12A = 0.178312 + 1B -> 11B = -0.676353 + 1B -> 12B = 0.178312 + +Thomas-Reiche-Kuhn sum rule = 2.181469 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 20.048 seconds + diff --git a/output/H2/CIS/h2_cis_quack_24.out b/output/H2/CIS/h2_cis_quack_24.out new file mode 100644 index 0000000..dae3abf --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_24.out @@ -0,0 +1,2611 @@ +210 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.578838 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 3.1180481070 + + ------------------ + Nuclear repulsion energy = 0.3207134610 + ------------------ + + 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 = 1.198 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9487948801 | -0.5285811262 | 1.000000 | + | 2 | -0.9816463451 | -0.4814377331 | 0.022760 | + | 3 | -0.9861074984 | -0.4766963867 | 0.020400 | + | 4 | -0.9901803707 | -0.4842280751 | 0.023179 | + | 5 | -0.9951317463 | -0.4973134217 | 0.024786 | + | 6 | -1.0004403713 | -0.5136050399 | 0.024427 | + | 7 | -1.0052454055 | -0.5309477711 | 0.021985 | + | 8 | -1.0088931462 | -0.5471619084 | 0.018131 | + | 9 | -1.0112494523 | -0.5607472988 | 0.013881 | + | 10 | -1.0125813069 | -0.5711996697 | 0.010036 | + | 11 | -1.0132613647 | -0.5787615956 | 0.006964 | + | 12 | -1.0135842133 | -0.5840064504 | 0.004698 | + | 13 | -1.0137299877 | -0.5875436080 | 0.003112 | + | 14 | -1.0137936337 | -0.5898857031 | 0.002036 | + | 15 | -1.0138208134 | -0.5914181333 | 0.001322 | + | 16 | -1.0138322539 | -0.5924131096 | 0.000854 | + | 17 | -1.0138370245 | -0.5930559289 | 0.000550 | + | 18 | -1.0138390019 | -0.5934699071 | 0.000353 | + | 19 | -1.0138398183 | -0.5937359639 | 0.000227 | + | 20 | -1.0138401545 | -0.5939067289 | 0.000145 | + | 21 | -1.0138402928 | -0.5940162394 | 0.000093 | + | 22 | -1.0138403496 | -0.5940864297 | 0.000060 | + | 23 | -1.0138403729 | -0.5941314023 | 0.000038 | + | 24 | -1.0138403825 | -0.5941602109 | 0.000025 | + | 25 | -1.0138403864 | -0.5941786625 | 0.000016 | + | 26 | -1.0138403880 | -0.5941904795 | 0.000010 | + | 27 | -1.0138403887 | -0.5941980470 | 0.000006 | + | 28 | -1.0138403889 | -0.5942028930 | 0.000004 | + | 29 | -1.0138403890 | -0.5942059962 | 0.000003 | + | 30 | -1.0138403891 | -0.5942079833 | 0.000002 | + | 31 | -1.0138403891 | -0.5942092557 | 0.000001 | + | 32 | -1.0138403891 | -0.5942100705 | 0.000001 | + | 33 | -1.0138403891 | -0.5942105922 | 0.000000 | + | 34 | -1.0138403891 | -0.5942109263 | 0.000000 | + | 35 | -1.0138403891 | -0.5942111402 | 0.000000 | + | 36 | -1.0138403891 | -0.5942112772 | 0.000000 | + | 37 | -1.0138403891 | -0.5942113649 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.6772059779 au + One-electron a energy: -0.8386029890 au + One-electron b energy: -0.8386029890 au + Kinetic energy: 0.9362839008 au + Kinetic a energy: 0.4681419504 au + Kinetic b energy: 0.4681419504 au + Potential energy: -2.6134898787 au + Potential a energy: -1.3067449393 au + Potential b energy: -1.3067449393 au + ------------------------------------------------- + Two-electron energy: 0.3426521278 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.3426521278 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9368634926 au + Hartree aa energy: 0.2971056824 au + Hartree ab energy: 0.3426521278 au + Hartree bb energy: 0.2971056824 au + Exchange energy: -0.5942113649 au + Exchange a energy: -0.2971056824 au + Exchange b energy: -0.2971056824 au + ------------------------------------------------- + Electronic energy: -1.3345538501 au + Nuclear repulsion: 0.3207134610 au + UHF energy: -1.0138403891 au + ------------------------------------------------- + UHF HOMO a energy: -13.495510 eV + UHF LUMO a energy: 1.765710 eV + UHF HOMOa-LUMOa gap: 15.261220 eV + ------------------------------------------------- + UHF HOMO b energy: -13.495510 eV + UHF LUMO b energy: 1.765710 eV + UHF 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0.00000000 + 25 -0.11297404 -0.03880766 -1.47002968 3.21153583 -3.74991817 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 28 1.84331057 1.65738462 1.10492329 -0.09033808 0.42135603 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 33 1.84331057 1.65738462 1.10492329 -0.09033808 0.42135603 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 3.89390443 3.81542237 1.55707541 -0.25556829 0.66041110 + 36 0.67374192 -5.06903094 7.36843430 55.34597237 55.23778928 + 37 -0.02292351 1.07008739 -1.64954003 -26.79314638 -26.63014412 + 38 -0.51849138 3.13943261 -4.55872622 -32.46562080 -32.98547951 + 39 -0.39018848 1.34903984 -1.90251491 -15.66379903 -15.32763484 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 1.63582044 -1.00446882 0.84765046 0.10325321 0.51407416 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 45 -8.92292662 5.78739223 -2.38641600 -0.43268520 -1.76791714 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.85456055 -0.33907846 -0.24270413 -0.00306501 0.20789548 + 49 -0.10693879 0.14166100 -0.20387877 3.58419758 3.54802899 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 52 -0.10693879 0.14166100 -0.20387877 3.58419758 3.54802899 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 -0.07179921 0.49871520 -0.77244414 3.53302687 3.50189595 + 55 0.04284688 -0.23211919 0.24882262 3.34076377 3.36447014 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.04284688 -0.23211919 0.24882262 3.34076377 3.36447014 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.21282646 -0.45144690 1.33564550 3.27686291 3.69327782 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 2.18062618 -1.47190353 0.68829943 0.09774661 0.41979710 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 2.18062618 -1.47190353 0.68829943 0.09774661 0.41979710 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 4.65160127 -3.15406536 0.62186670 0.26725816 0.65608638 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49595083 + 2 0.06488865 + 3 0.24447137 + 4 0.34865606 + 5 0.43366778 + 6 0.43366778 + 7 0.56918231 + 8 0.63683422 + 9 0.63683422 + 10 0.91406421 + 11 1.15674679 + 12 1.24213640 + 13 1.64256660 + 14 1.78118789 + 15 1.78118789 + 16 1.91073255 + 17 1.91073255 + 18 1.94290182 + 19 1.94290182 + 20 2.00176238 + 21 2.00176238 + 22 2.18261643 + 23 2.18261643 + 24 2.20308645 + 25 2.41054771 + 26 2.59416663 + 27 2.59416663 + 28 3.04494584 + 29 3.11776495 + 30 3.45385235 + 31 4.39847858 + 32 4.39847858 + 33 4.53486663 + 34 4.53486663 + 35 4.64078982 + 36 4.77631037 + 37 5.79518657 + 38 5.79518657 + 39 5.86443145 + 40 5.95971571 + 41 5.95971571 + 42 6.05108279 + 43 6.05108279 + 44 6.08606419 + 45 6.08606419 + 46 6.18553010 + 47 6.18553010 + 48 6.58901404 + 49 6.58901404 + 50 7.41603514 + 51 8.09036043 + 52 8.09036043 + 53 8.11274633 + 54 8.11274633 + 55 8.20232172 + 56 8.20232172 + 57 8.52844497 + 58 8.52844497 + 59 8.54380839 + 60 9.23575473 + 61 9.62762185 + 62 9.71142514 + 63 9.71142514 + 64 9.75677787 + 65 9.75677787 + 66 9.83779518 + 67 9.97200691 + 68 10.03547377 + 69 22.70965415 + 70 23.30142718 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49595083 + 2 0.06488865 + 3 0.24447137 + 4 0.34865606 + 5 0.43366778 + 6 0.43366778 + 7 0.56918231 + 8 0.63683422 + 9 0.63683422 + 10 0.91406421 + 11 1.15674679 + 12 1.24213640 + 13 1.64256660 + 14 1.78118789 + 15 1.78118789 + 16 1.91073255 + 17 1.91073255 + 18 1.94290182 + 19 1.94290182 + 20 2.00176238 + 21 2.00176238 + 22 2.18261643 + 23 2.18261643 + 24 2.20308645 + 25 2.41054771 + 26 2.59416663 + 27 2.59416663 + 28 3.04494584 + 29 3.11776495 + 30 3.45385235 + 31 4.39847858 + 32 4.39847858 + 33 4.53486663 + 34 4.53486663 + 35 4.64078982 + 36 4.77631037 + 37 5.79518657 + 38 5.79518657 + 39 5.86443145 + 40 5.95971571 + 41 5.95971571 + 42 6.05108279 + 43 6.05108279 + 44 6.08606419 + 45 6.08606419 + 46 6.18553010 + 47 6.18553010 + 48 6.58901404 + 49 6.58901404 + 50 7.41603514 + 51 8.09036043 + 52 8.09036043 + 53 8.11274633 + 54 8.11274633 + 55 8.20232172 + 56 8.20232172 + 57 8.52844497 + 58 8.52844497 + 59 8.54380839 + 60 9.23575473 + 61 9.62762185 + 62 9.71142514 + 63 9.71142514 + 64 9.75677787 + 65 9.75677787 + 66 9.83779518 + 67 9.97200691 + 68 10.03547377 + 69 22.70965415 + 70 23.30142718 + + Total CPU time for UHF = 3.120 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.368 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.262373 | 7.139534 | + | 2 | 0.326775 | 8.892010 | + | 3 | 0.449086 | 12.220249 | + | 4 | 0.481540 | 13.103384 | + | 5 | 0.545343 | 14.839540 | + | 6 | 0.545343 | 14.839540 | + | 7 | 0.598143 | 16.276304 | + | 8 | 0.611834 | 16.648844 | + | 9 | 0.611834 | 16.648844 | + | 10 | 0.616457 | 16.774647 | + | 11 | 0.710775 | 19.341171 | + | 12 | 0.754495 | 20.530864 | + | 13 | 0.825036 | 22.450378 | + | 14 | 0.825036 | 22.450378 | + | 15 | 0.846954 | 23.046786 | + | 16 | 0.846954 | 23.046786 | + | 17 | 1.093782 | 29.763337 | + | 18 | 1.113643 | 30.303758 | + | 19 | 1.254173 | 34.127797 | + | 20 | 1.270879 | 34.582384 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.432763 2.052808 0.447205 + 3 0.000000 -0.000000 0.251025 0.063014 0.018866 + 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 0.000000 0.000000 0.000000 + 8 1.177785 -0.656001 0.000000 1.817515 0.741345 + 9 0.656001 1.177785 0.000000 1.817515 0.741345 + 10 0.000000 0.000000 -0.255918 0.065494 0.026916 + 11 0.000000 0.000000 0.571594 0.326719 0.154816 + 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.124592 0.008342 -0.000000 0.015593 0.008576 + 14 -0.008342 -0.124592 0.000000 0.015593 0.008576 + 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 0.141336 0.019976 0.014831 + 19 0.000000 -0.000000 -0.069113 0.004777 0.003994 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.139534 eV f = 0.0000 = 0.5623 + ------------------------------------------------------------- + 1A -> 2A = 0.680816 + 1A -> 4A = 0.176354 + 1B -> 2B = 0.680816 + 1B -> 4B = 0.176354 + + ------------------------------------------------------------- + Excitation n. 2: 8.892010 eV f = 0.4472 = 0.1158 + ------------------------------------------------------------- + 1A -> 2A = -0.683082 + 1A -> 3A = -0.135936 + 1B -> 2B = 0.683082 + 1B -> 3B = 0.135936 + + ------------------------------------------------------------- + Excitation n. 3: 12.220249 eV f = 0.0189 = 1.3436 + ------------------------------------------------------------- + 1A -> 2A = -0.147521 + 1A -> 3A = 0.685876 + 1B -> 2B = 0.147521 + 1B -> 3B = -0.685876 + + ------------------------------------------------------------- + Excitation n. 4: 13.103384 eV f = 0.0000 = 0.9212 + ------------------------------------------------------------- + 1A -> 3A = -0.689699 + 1A -> 4A = 0.121552 + 1B -> 3B = -0.689699 + 1B -> 4B = 0.121552 + + ------------------------------------------------------------- + Excitation n. 5: 14.839540 eV f = 0.0000 = 1.4276 + ------------------------------------------------------------- + 1A -> 5A = -0.649063 + 1A -> 6A = 0.252839 + 1B -> 5B = -0.612820 + 1B -> 6B = 0.331152 + + ------------------------------------------------------------- + Excitation n. 6: 14.839540 eV f = 0.0000 = 1.4276 + ------------------------------------------------------------- + 1A -> 5A = 0.252839 + 1A -> 6A = 0.649063 + 1B -> 5B = -0.331152 + 1B -> 6B = -0.612820 + + ------------------------------------------------------------- + Excitation n. 7: 16.276304 eV f = 0.0000 = 1.0573 + ------------------------------------------------------------- + 1A -> 2A = 0.169168 + 1A -> 3A = -0.139521 + 1A -> 4A = -0.669291 + 1B -> 2B = 0.169168 + 1B -> 3B = -0.139521 + 1B -> 4B = -0.669291 + + ------------------------------------------------------------- + Excitation n. 8: 16.648844 eV f = 0.7413 = 0.6191 + ------------------------------------------------------------- + 1A -> 5A = -0.512964 + 1A -> 6A = 0.457470 + 1A -> 8A = 0.140749 + 1B -> 5B = 0.680730 + 1B -> 8B = 0.151644 + + ------------------------------------------------------------- + Excitation n. 9: 16.648844 eV f = 0.7413 = 0.6191 + ------------------------------------------------------------- + 1A -> 5A = 0.457470 + 1A -> 6A = 0.512964 + 1A -> 9A = 0.140749 + 1B -> 6B = 0.680730 + 1B -> 9B = -0.151644 + + ------------------------------------------------------------- + Excitation n. 10: 16.774647 eV f = 0.0269 = 0.6349 + ------------------------------------------------------------- + 1A -> 4A = -0.688180 + 1A -> 7A = 0.111826 + 1B -> 4B = 0.688180 + 1B -> 7B = -0.111826 + + ------------------------------------------------------------- + Excitation n. 11: 19.341171 eV f = 0.1548 = 1.3945 + ------------------------------------------------------------- + 1A -> 4A = -0.122171 + 1A -> 7A = -0.681583 + 1A -> 10A = -0.102178 + 1B -> 4B = 0.122171 + 1B -> 7B = 0.681583 + 1B -> 10B = -0.102178 + + ------------------------------------------------------------- + Excitation n. 12: 20.530864 eV f = 0.0000 = 0.5267 + ------------------------------------------------------------- + 1A -> 7A = -0.694365 + 1A -> 10A = -0.114795 + 1B -> 7B = -0.694365 + 1B -> 10B = 0.114795 + + ------------------------------------------------------------- + Excitation n. 13: 22.450378 eV f = 0.0086 = 1.3786 + ------------------------------------------------------------- + 1A -> 6A = 0.151834 + 1A -> 8A = -0.683011 + 1B -> 5B = 0.157431 + 1B -> 8B = -0.685638 + + ------------------------------------------------------------- + Excitation n. 14: 22.450378 eV f = 0.0086 = 1.3786 + ------------------------------------------------------------- + 1A -> 5A = 0.151834 + 1A -> 9A = -0.683011 + 1B -> 6B = 0.157431 + 1B -> 9B = 0.685638 + + ------------------------------------------------------------- + Excitation n. 15: 23.046786 eV f = 0.0000 = 0.5739 + ------------------------------------------------------------- + 1A -> 6A = -0.113047 + 1A -> 8A = 0.691171 + 1B -> 8B = -0.670511 + 1B -> 9B = 0.190166 + + ------------------------------------------------------------- + Excitation n. 16: 23.046786 eV f = 0.0000 = 0.5739 + ------------------------------------------------------------- + 1A -> 5A = -0.113047 + 1A -> 9A = 0.691171 + 1B -> 8B = 0.190166 + 1B -> 9B = 0.670511 + + ------------------------------------------------------------- + Excitation n. 17: 29.763337 eV f = 0.0000 = 1.4494 + ------------------------------------------------------------- + 1A -> 7A = -0.108898 + 1A -> 10A = 0.688765 + 1B -> 7B = -0.108898 + 1B -> 10B = -0.688765 + + ------------------------------------------------------------- + Excitation n. 18: 30.303758 eV f = 0.0148 = 0.5591 + ------------------------------------------------------------- + 1A -> 10A = -0.690802 + 1B -> 10B = -0.690802 + + ------------------------------------------------------------- + Excitation n. 19: 34.127797 eV f = 0.0040 = 1.1733 + ------------------------------------------------------------- + 1A -> 11A = 0.694258 + 1B -> 11B = 0.694258 + + ------------------------------------------------------------- + Excitation n. 20: 34.582384 eV f = 0.0000 = 0.9976 + ------------------------------------------------------------- + 1A -> 11A = 0.678875 + 1A -> 12A = -0.168350 + 1B -> 11B = -0.678875 + 1B -> 12B = 0.168350 + +Thomas-Reiche-Kuhn sum rule = 2.166469 + + Total CPU time for CIS = 0.008 seconds + + Total CPU time for QuAcK = 19.696 seconds + diff --git a/output/H2/CIS/h2_cis_quack_25.out b/output/H2/CIS/h2_cis_quack_25.out new file mode 100644 index 0000000..d7f9cfc --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_25.out @@ -0,0 +1,2622 @@ +210 significant shell pairs computed in 0.000127 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.436712 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 3.2125344133 + + ------------------ + Nuclear repulsion energy = 0.3112807122 + ------------------ + + 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 = 1.190 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9416685198 | -0.5202263872 | 1.000000 | + | 2 | -0.9741350611 | -0.4752655828 | 0.024051 | + | 3 | -0.9794421019 | -0.4722750540 | 0.023347 | + | 4 | -0.9848543943 | -0.4824008821 | 0.026682 | + | 5 | -0.9914347255 | -0.4989940004 | 0.028150 | + | 6 | -0.9981828944 | -0.5189719321 | 0.026777 | + | 7 | -1.0037975409 | -0.5391109825 | 0.022832 | + | 8 | -1.0076027001 | -0.5566406764 | 0.017652 | + | 9 | -1.0097669661 | -0.5702386290 | 0.012643 | + | 10 | -1.0108435513 | -0.5799552296 | 0.008579 | + | 11 | -1.0113307774 | -0.5865299862 | 0.005617 | + | 12 | -1.0115377675 | -0.5908266856 | 0.003595 | + | 13 | -1.0116221764 | -0.5935740538 | 0.002268 | + | 14 | -1.0116557143 | -0.5953070509 | 0.001419 | + | 15 | -1.0116688241 | -0.5963910043 | 0.000883 | + | 16 | -1.0116738968 | -0.5970654467 | 0.000547 | + | 17 | -1.0116758472 | -0.5974837248 | 0.000339 | + | 18 | -1.0116765942 | -0.5977426108 | 0.000209 | + | 19 | -1.0116768796 | -0.5979026434 | 0.000129 | + | 20 | -1.0116769885 | -0.5980014925 | 0.000080 | + | 21 | -1.0116770300 | -0.5980625205 | 0.000049 | + | 22 | -1.0116770458 | -0.5981001871 | 0.000030 | + | 23 | -1.0116770518 | -0.5981234308 | 0.000019 | + | 24 | -1.0116770541 | -0.5981377726 | 0.000012 | + | 25 | -1.0116770550 | -0.5981466212 | 0.000007 | + | 26 | -1.0116770553 | -0.5981520803 | 0.000004 | + | 27 | -1.0116770554 | -0.5981554483 | 0.000003 | + | 28 | -1.0116770555 | -0.5981575261 | 0.000002 | + | 29 | -1.0116770555 | -0.5981588079 | 0.000001 | + | 30 | -1.0116770555 | -0.5981595986 | 0.000001 | + | 31 | -1.0116770555 | -0.5981600865 | 0.000000 | + | 32 | -1.0116770555 | -0.5981603874 | 0.000000 | + | 33 | -1.0116770555 | -0.5981605731 | 0.000000 | + | 34 | -1.0116770555 | -0.5981606876 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.6528060686 au + One-electron a energy: -0.8264030343 au + One-electron b energy: -0.8264030343 au + Kinetic energy: 0.9441710194 au + Kinetic a energy: 0.4720855097 au + Kinetic b energy: 0.4720855097 au + Potential energy: -2.5969770880 au + Potential a energy: -1.2984885440 au + Potential b energy: -1.2984885440 au + ------------------------------------------------- + Two-electron energy: 0.3298483009 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.3298483009 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9280089886 au + Hartree aa energy: 0.2990803438 au + Hartree ab energy: 0.3298483009 au + Hartree bb energy: 0.2990803438 au + Exchange energy: -0.5981606876 au + Exchange a energy: -0.2990803438 au + Exchange b energy: -0.2990803438 au + ------------------------------------------------- + Electronic energy: -1.3229577677 au + Nuclear repulsion: 0.3112807122 au + UHF energy: -1.0116770555 au + ------------------------------------------------- + UHF HOMO a energy: -13.511942 eV + UHF LUMO a energy: 1.736046 eV + UHF HOMOa-LUMOa gap: 15.247988 eV + ------------------------------------------------- + UHF HOMO b energy: -13.511942 eV + UHF LUMO b energy: 1.736046 eV + UHF HOMOb-LUMOb gap : 15.247988 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.015973 + (exact) : 0.000000 + : 0.766036 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + 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0.07657634 0.38442614 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 33 -1.89934377 1.88049421 -0.60105430 0.07657634 0.38442614 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 -4.13667158 3.93855442 -0.57174456 0.25969333 0.57904388 + 36 3.73016304 1.14114760 -9.10166867 -54.24645214 56.20369638 + 37 -0.86706133 -0.34170716 1.94509406 26.27398943 -27.10082191 + 38 -2.41652804 -0.75630370 5.71787164 31.81314207 -33.52238597 + 39 -0.77666281 -0.26520623 2.44145820 15.35737867 -15.60866934 + 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 42 -1.25794354 -0.61920543 -1.49969045 -0.07459847 0.46252945 + 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 45 7.13382635 4.81310434 6.89931218 0.36162145 -1.57179628 + 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 48 -0.73089254 -0.49003235 -0.25867380 0.00872002 0.19487920 + 49 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 52 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473 + 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 54 -0.21278722 -0.07053073 0.88584351 -3.48111989 3.55842618 + 55 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950 + 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.19266403 0.36388339 -1.24219582 -3.19980212 3.70195852 + 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 63 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333 + 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 68 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333 + 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -3.76499373 -2.93326027 -3.28029715 -0.24737081 0.58405126 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49655470 + 2 0.06379853 + 3 0.24522642 + 4 0.34812167 + 5 0.43440696 + 6 0.43440696 + 7 0.56021922 + 8 0.63137360 + 9 0.63137360 + 10 0.90372657 + 11 1.15574238 + 12 1.24281751 + 13 1.63504091 + 14 1.79318344 + 15 1.79318344 + 16 1.90059680 + 17 1.90059680 + 18 1.93457134 + 19 1.93457134 + 20 2.01130485 + 21 2.01130485 + 22 2.17126072 + 23 2.17126072 + 24 2.17341457 + 25 2.37038115 + 26 2.55426674 + 27 2.55426674 + 28 3.04194808 + 29 3.11453673 + 30 3.38049171 + 31 4.39482892 + 32 4.39482892 + 33 4.53445418 + 34 4.53445418 + 35 4.62160605 + 36 4.75220982 + 37 5.83512151 + 38 5.83512151 + 39 5.89736218 + 40 5.98508206 + 41 5.98508206 + 42 6.05250886 + 43 6.05250886 + 44 6.08461516 + 45 6.08461516 + 46 6.15647137 + 47 6.15647137 + 48 6.48177977 + 49 6.48177977 + 50 7.21393962 + 51 8.09050329 + 52 8.09050329 + 53 8.09280282 + 54 8.09280282 + 55 8.19593633 + 56 8.19593633 + 57 8.46749378 + 58 8.49818305 + 59 8.49818305 + 60 9.21864996 + 61 9.63518003 + 62 9.70867799 + 63 9.70867799 + 64 9.75685203 + 65 9.75685203 + 66 9.78363418 + 67 9.97887770 + 68 10.01165299 + 69 22.73244386 + 70 23.23897559 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49655470 + 2 0.06379853 + 3 0.24522642 + 4 0.34812167 + 5 0.43440696 + 6 0.43440696 + 7 0.56021922 + 8 0.63137360 + 9 0.63137360 + 10 0.90372657 + 11 1.15574238 + 12 1.24281751 + 13 1.63504091 + 14 1.79318344 + 15 1.79318344 + 16 1.90059680 + 17 1.90059680 + 18 1.93457134 + 19 1.93457134 + 20 2.01130485 + 21 2.01130485 + 22 2.17126072 + 23 2.17126072 + 24 2.17341457 + 25 2.37038115 + 26 2.55426674 + 27 2.55426674 + 28 3.04194808 + 29 3.11453673 + 30 3.38049171 + 31 4.39482892 + 32 4.39482892 + 33 4.53445418 + 34 4.53445418 + 35 4.62160605 + 36 4.75220982 + 37 5.83512151 + 38 5.83512151 + 39 5.89736218 + 40 5.98508206 + 41 5.98508206 + 42 6.05250886 + 43 6.05250886 + 44 6.08461516 + 45 6.08461516 + 46 6.15647137 + 47 6.15647137 + 48 6.48177977 + 49 6.48177977 + 50 7.21393962 + 51 8.09050329 + 52 8.09050329 + 53 8.09280282 + 54 8.09280282 + 55 8.19593633 + 56 8.19593633 + 57 8.46749378 + 58 8.49818305 + 59 8.49818305 + 60 9.21864996 + 61 9.63518003 + 62 9.70867799 + 63 9.70867799 + 64 9.75685203 + 65 9.75685203 + 66 9.78363418 + 67 9.97887770 + 68 10.01165299 + 69 22.73244386 + 70 23.23897559 + + Total CPU time for UHF = 2.792 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.630 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.270243 | 7.353696 | + | 2 | 0.326476 | 8.883877 | + | 3 | 0.450704 | 12.264287 | + | 4 | 0.480877 | 13.085325 | + | 5 | 0.548555 | 14.926933 | + | 6 | 0.548555 | 14.926933 | + | 7 | 0.602970 | 16.407643 | + | 8 | 0.610602 | 16.615318 | + | 9 | 0.610602 | 16.615318 | + | 10 | 0.617758 | 16.810043 | + | 11 | 0.704480 | 19.169884 | + | 12 | 0.745918 | 20.297451 | + | 13 | 0.825768 | 22.470301 | + | 14 | 0.825768 | 22.470301 | + | 15 | 0.845679 | 23.012102 | + | 16 | 0.845679 | 23.012102 | + | 17 | 1.087045 | 29.579999 | + | 18 | 1.105440 | 30.080549 | + | 19 | 1.254719 | 34.142647 | + | 20 | 1.268978 | 34.530644 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.387295 1.924586 0.418888 + 3 -0.000000 0.000000 0.289087 0.083571 0.025111 + 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 -0.000000 0.000000 0.000000 + 8 -1.329272 -0.214686 0.000000 1.813054 0.738036 + 9 -0.214686 1.329272 0.000000 1.813054 0.738036 + 10 0.000000 -0.000000 0.259392 0.067284 0.027710 + 11 -0.000000 0.000000 -0.598889 0.358668 0.168450 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.125483 0.023982 0.000000 0.016321 0.008985 + 14 0.023982 -0.125483 0.000000 0.016321 0.008985 + 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 0.148884 0.022166 0.016336 + 19 -0.000000 -0.000000 0.066804 0.004463 0.003733 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.353696 eV f = 0.0000 = 0.4961 + ------------------------------------------------------------- + 1A -> 2A = -0.682660 + 1A -> 4A = 0.168007 + 1B -> 2B = -0.682660 + 1B -> 4B = 0.168007 + + ------------------------------------------------------------- + Excitation n. 2: 8.883877 eV f = 0.4189 = 0.1214 + ------------------------------------------------------------- + 1A -> 2A = -0.684187 + 1A -> 3A = 0.126199 + 1B -> 2B = 0.684187 + 1B -> 3B = 0.126199 + + ------------------------------------------------------------- + Excitation n. 3: 12.264287 eV f = 0.0251 = 1.2992 + ------------------------------------------------------------- + 1A -> 2A = 0.138379 + 1A -> 3A = 0.687601 + 1B -> 2B = -0.138379 + 1B -> 3B = 0.687601 + + ------------------------------------------------------------- + Excitation n. 4: 13.085325 eV f = 0.0000 = 0.9360 + ------------------------------------------------------------- + 1A -> 3A = -0.691904 + 1A -> 4A = 0.109607 + 1B -> 3B = 0.691904 + 1B -> 4B = 0.109607 + + ------------------------------------------------------------- + Excitation n. 5: 14.926933 eV f = 0.0000 = 1.3859 + ------------------------------------------------------------- + 1A -> 5A = -0.261279 + 1A -> 6A = -0.644320 + 1A -> 8A = 0.118066 + 1B -> 5B = 0.532191 + 1B -> 6B = 0.447423 + 1B -> 9B = 0.122594 + + ------------------------------------------------------------- + Excitation n. 6: 14.926933 eV f = 0.0000 = 1.3859 + ------------------------------------------------------------- + 1A -> 5A = -0.644320 + 1A -> 6A = 0.261279 + 1A -> 9A = 0.118066 + 1B -> 5B = -0.447423 + 1B -> 6B = 0.532191 + 1B -> 8B = -0.122594 + + ------------------------------------------------------------- + Excitation n. 7: 16.407643 eV f = 0.0000 = 1.0379 + ------------------------------------------------------------- + 1A -> 2A = 0.162414 + 1A -> 3A = 0.126255 + 1A -> 4A = 0.673490 + 1B -> 2B = 0.162414 + 1B -> 3B = -0.126255 + 1B -> 4B = 0.673490 + + ------------------------------------------------------------- + Excitation n. 8: 16.615318 eV f = 0.7380 = 0.6590 + ------------------------------------------------------------- + 1A -> 6A = 0.680847 + 1A -> 8A = -0.146919 + 1B -> 5B = 0.622919 + 1B -> 6B = 0.286203 + 1B -> 9B = 0.164752 + + ------------------------------------------------------------- + Excitation n. 9: 16.615318 eV f = 0.7380 = 0.6590 + ------------------------------------------------------------- + 1A -> 5A = 0.680847 + 1A -> 9A = -0.146919 + 1B -> 5B = -0.286203 + 1B -> 6B = 0.622919 + 1B -> 8B = -0.164752 + + ------------------------------------------------------------- + Excitation n. 10: 16.810043 eV f = 0.0277 = 0.6848 + ------------------------------------------------------------- + 1A -> 2A = 0.102497 + 1A -> 4A = 0.684934 + 1A -> 7A = 0.125654 + 1B -> 2B = -0.102497 + 1B -> 4B = -0.684934 + 1B -> 7B = 0.125654 + + ------------------------------------------------------------- + Excitation n. 11: 19.169884 eV f = 0.1684 = 1.3465 + ------------------------------------------------------------- + 1A -> 4A = 0.137019 + 1A -> 7A = -0.678107 + 1A -> 10A = -0.106595 + 1B -> 4B = -0.137019 + 1B -> 7B = -0.678107 + 1B -> 10B = 0.106595 + + ------------------------------------------------------------- + Excitation n. 12: 20.297451 eV f = 0.0000 = 0.5608 + ------------------------------------------------------------- + 1A -> 7A = -0.693214 + 1A -> 10A = -0.118626 + 1B -> 7B = 0.693214 + 1B -> 10B = -0.118626 + + ------------------------------------------------------------- + Excitation n. 13: 22.470301 eV f = 0.0090 = 1.3388 + ------------------------------------------------------------- + 1A -> 6A = 0.171522 + 1A -> 8A = 0.576432 + 1A -> 9A = -0.369458 + 1B -> 5B = 0.158465 + 1B -> 8B = -0.207957 + 1B -> 9B = -0.652325 + + ------------------------------------------------------------- + Excitation n. 14: 22.470301 eV f = 0.0090 = 1.3388 + ------------------------------------------------------------- + 1A -> 5A = 0.171522 + 1A -> 8A = 0.369458 + 1A -> 9A = 0.576432 + 1B -> 6B = 0.158465 + 1B -> 8B = 0.652325 + 1B -> 9B = -0.207957 + + ------------------------------------------------------------- + Excitation n. 15: 23.012102 eV f = 0.0000 = 0.6156 + ------------------------------------------------------------- + 1A -> 6A = -0.120465 + 1A -> 8A = -0.458572 + 1A -> 9A = 0.523021 + 1B -> 5B = 0.121843 + 1B -> 8B = -0.386760 + 1B -> 9B = -0.578149 + + ------------------------------------------------------------- + Excitation n. 16: 23.012102 eV f = 0.0000 = 0.6156 + ------------------------------------------------------------- + 1A -> 5A = -0.120465 + 1A -> 8A = -0.523021 + 1A -> 9A = -0.458572 + 1B -> 6B = 0.121843 + 1B -> 8B = 0.578149 + 1B -> 9B = -0.386760 + + ------------------------------------------------------------- + Excitation n. 17: 29.579999 eV f = 0.0000 = 1.4140 + ------------------------------------------------------------- + 1A -> 7A = -0.112427 + 1A -> 10A = 0.688191 + 1B -> 7B = 0.112427 + 1B -> 10B = 0.688191 + + ------------------------------------------------------------- + Excitation n. 18: 30.080549 eV f = 0.0163 = 0.5919 + ------------------------------------------------------------- + 1A -> 10A = 0.690325 + 1B -> 10B = -0.690325 + + ------------------------------------------------------------- + Excitation n. 19: 34.142647 eV f = 0.0037 = 1.1444 + ------------------------------------------------------------- + 1A -> 11A = 0.694180 + 1B -> 11B = -0.694180 + + ------------------------------------------------------------- + Excitation n. 20: 34.530644 eV f = 0.0000 = 0.9968 + ------------------------------------------------------------- + 1A -> 11A = -0.680674 + 1A -> 12A = -0.160909 + 1B -> 11B = -0.680674 + 1B -> 12B = -0.160909 + +Thomas-Reiche-Kuhn sum rule = 2.154269 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.620 seconds + diff --git a/output/H2/CIS/h2_cis_quack_26.out b/output/H2/CIS/h2_cis_quack_26.out new file mode 100644 index 0000000..3df966f --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_26.out @@ -0,0 +1,2622 @@ +210 significant shell pairs computed in 0.000096 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.348425 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 3.3070207196 + + ------------------ + Nuclear repulsion energy = 0.3023869775 + ------------------ + + 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 = 1.135 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9347484704 | -0.5122607013 | 1.000000 | + | 2 | -0.9669262846 | -0.4694415547 | 0.025693 | + | 3 | -0.9732248447 | -0.4683670952 | 0.026366 | + | 4 | -0.9802223989 | -0.4814272916 | 0.030198 | + | 5 | -0.9886367949 | -0.5018500543 | 0.031234 | + | 6 | -0.9967817743 | -0.5254285173 | 0.028462 | + | 7 | -1.0029348225 | -0.5477350629 | 0.022870 | + | 8 | -1.0066350759 | -0.5657466875 | 0.016566 | + | 9 | -1.0084925030 | -0.5787184085 | 0.011140 | + | 10 | -1.0093129207 | -0.5873878799 | 0.007138 | + | 11 | -1.0096460601 | -0.5929214690 | 0.004440 | + | 12 | -1.0097743601 | -0.5963571328 | 0.002713 | + | 13 | -1.0098221908 | -0.5984552573 | 0.001640 | + | 14 | -1.0098396743 | -0.5997239278 | 0.000986 | + | 15 | -1.0098459896 | -0.6004865033 | 0.000590 | + | 16 | -1.0098482547 | -0.6009432376 | 0.000353 | + | 17 | -1.0098490636 | -0.6012162052 | 0.000210 | + | 18 | -1.0098493517 | -0.6013791340 | 0.000126 | + | 19 | -1.0098494542 | -0.6014763077 | 0.000075 | + | 20 | -1.0098494907 | -0.6015342369 | 0.000045 | + | 21 | -1.0098495036 | -0.6015687614 | 0.000027 | + | 22 | -1.0098495082 | -0.6015893337 | 0.000016 | + | 23 | -1.0098495098 | -0.6016015911 | 0.000009 | + | 24 | -1.0098495104 | -0.6016088938 | 0.000006 | + | 25 | -1.0098495106 | -0.6016132445 | 0.000003 | + | 26 | -1.0098495107 | -0.6016158365 | 0.000002 | + | 27 | -1.0098495107 | -0.6016173806 | 0.000001 | + | 28 | -1.0098495107 | -0.6016183005 | 0.000001 | + | 29 | -1.0098495107 | -0.6016188485 | 0.000000 | + | 30 | -1.0098495107 | -0.6016191750 | 0.000000 | + | 31 | -1.0098495107 | -0.6016193695 | 0.000000 | + | 32 | -1.0098495107 | -0.6016194853 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.6303355988 au + One-electron a energy: -0.8151677994 au + One-electron b energy: -0.8151677994 au + Kinetic energy: 0.9511414522 au + Kinetic a energy: 0.4755707261 au + Kinetic b energy: 0.4755707261 au + Potential energy: -2.5814770510 au + Potential a energy: -1.2907385255 au + Potential b energy: -1.2907385255 au + ------------------------------------------------- + Two-electron energy: 0.3180991105 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.3180991105 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.9197185959 au + Hartree aa energy: 0.3008097427 au + Hartree ab energy: 0.3180991105 au + Hartree bb energy: 0.3008097427 au + Exchange energy: -0.6016194853 au + Exchange a energy: -0.3008097427 au + Exchange b energy: -0.3008097427 au + ------------------------------------------------- + Electronic energy: -1.3122364883 au + Nuclear repulsion: 0.3023869775 au + UHF energy: -1.0098495107 au + ------------------------------------------------- + UHF HOMO a energy: -13.525927 eV + UHF LUMO a energy: 1.707407 eV + UHF HOMOa-LUMOa gap: 15.233334 eV + ------------------------------------------------- + UHF HOMO b energy: -13.525927 eV + UHF LUMO b energy: 1.707407 eV + UHF HOMOb-LUMOb gap : 15.233334 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.047523 + (exact) : 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0.00000000 + 28 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419 + 29 0.52862428 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.49881085 0.00000000 0.00000000 0.00000000 0.00000000 + 32 1.62611695 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419 + 34 0.68620766 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 4.41928455 0.16483991 0.22249768 0.51576460 + 36 0.00000000 3.60024551 7.60198439 -54.07487876 56.19826079 + 37 0.00000000 -0.87984825 -1.57577169 26.20653525 -27.09833550 + 38 0.00000000 -2.33493865 -4.78299556 31.71577167 -33.49626533 + 39 0.00000000 -0.95311107 -2.07776831 15.30779001 -15.61427738 + 40 -0.78900309 0.00000000 0.00000000 0.00000000 0.00000000 + 41 -1.08542138 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 -0.24933175 1.64879249 -0.04676476 0.41196273 + 43 5.10809797 0.00000000 0.00000000 0.00000000 0.00000000 + 44 7.02714456 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 2.85021377 -8.42674284 0.27595636 -1.39103538 + 46 -0.39762781 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.54701145 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.32966503 0.49282418 0.01559950 0.18590604 + 49 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00008355 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212 + 53 0.00011495 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.27741390 -0.75494410 -3.48941203 3.55582314 + 55 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00000488 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791 + 59 0.00000671 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.58129056 0.95055495 -3.18842185 3.65385045 + 61 -2.85479243 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -1.75634247 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889 + 64 -1.27670199 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -1.26287231 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -3.92730116 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889 + 69 -1.73731716 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -1.90798944 4.28077899 -0.21043047 0.52041358 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49706865 + 2 0.06274605 + 3 0.24594724 + 4 0.34776458 + 5 0.43530100 + 6 0.43530100 + 7 0.55123491 + 8 0.62608657 + 9 0.62608657 + 10 0.89345709 + 11 1.15452759 + 12 1.24339034 + 13 1.62830212 + 14 1.80593900 + 15 1.80593900 + 16 1.89327106 + 17 1.89327106 + 18 1.92742338 + 19 1.92742338 + 20 2.02025505 + 21 2.02025505 + 22 2.14448126 + 23 2.16106247 + 24 2.16106247 + 25 2.33343152 + 26 2.51580756 + 27 2.51580756 + 28 3.04005725 + 29 3.10929722 + 30 3.31122020 + 31 4.39349940 + 32 4.39349940 + 33 4.53414224 + 34 4.53414224 + 35 4.58391385 + 36 4.73616911 + 37 5.87326589 + 38 5.87326589 + 39 5.93845114 + 40 6.00544260 + 41 6.00544260 + 42 6.05322609 + 43 6.05322609 + 44 6.08398414 + 45 6.08398414 + 46 6.13402929 + 47 6.13402929 + 48 6.39181806 + 49 6.39181806 + 50 7.02678769 + 51 8.07227013 + 52 8.07227013 + 53 8.09580170 + 54 8.09580170 + 55 8.19006109 + 56 8.19006109 + 57 8.39958222 + 58 8.46719499 + 59 8.46719499 + 60 9.18246785 + 61 9.63752974 + 62 9.70480486 + 63 9.70480486 + 64 9.74008775 + 65 9.75755744 + 66 9.75755744 + 67 9.97266102 + 68 9.99942271 + 69 22.71908988 + 70 23.18799370 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49706865 + 2 0.06274605 + 3 0.24594724 + 4 0.34776458 + 5 0.43530100 + 6 0.43530100 + 7 0.55123491 + 8 0.62608657 + 9 0.62608657 + 10 0.89345709 + 11 1.15452759 + 12 1.24339034 + 13 1.62830212 + 14 1.80593900 + 15 1.80593900 + 16 1.89327106 + 17 1.89327106 + 18 1.92742338 + 19 1.92742338 + 20 2.02025505 + 21 2.02025505 + 22 2.14448126 + 23 2.16106247 + 24 2.16106247 + 25 2.33343152 + 26 2.51580756 + 27 2.51580756 + 28 3.04005725 + 29 3.10929722 + 30 3.31122020 + 31 4.39349940 + 32 4.39349940 + 33 4.53414224 + 34 4.53414224 + 35 4.58391385 + 36 4.73616911 + 37 5.87326589 + 38 5.87326589 + 39 5.93845114 + 40 6.00544260 + 41 6.00544260 + 42 6.05322609 + 43 6.05322609 + 44 6.08398414 + 45 6.08398414 + 46 6.13402929 + 47 6.13402929 + 48 6.39181806 + 49 6.39181806 + 50 7.02678769 + 51 8.07227013 + 52 8.07227013 + 53 8.09580170 + 54 8.09580170 + 55 8.19006109 + 56 8.19006109 + 57 8.39958222 + 58 8.46719499 + 59 8.46719499 + 60 9.18246785 + 61 9.63752974 + 62 9.70480486 + 63 9.70480486 + 64 9.74008775 + 65 9.75755744 + 66 9.75755744 + 67 9.97266102 + 68 9.99942271 + 69 22.71908988 + 70 23.18799370 + + Total CPU time for UHF = 2.524 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.552 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.277409 | 7.548681 | + | 2 | 0.326510 | 8.884790 | + | 3 | 0.452196 | 12.304871 | + | 4 | 0.480321 | 13.070187 | + | 5 | 0.551645 | 15.011027 | + | 6 | 0.551645 | 15.011027 | + | 7 | 0.607566 | 16.532725 | + | 8 | 0.609537 | 16.586346 | + | 9 | 0.609537 | 16.586346 | + | 10 | 0.619243 | 16.850465 | + | 11 | 0.698187 | 18.998626 | + | 12 | 0.737380 | 20.065137 | + | 13 | 0.826528 | 22.490981 | + | 14 | 0.826528 | 22.490981 | + | 15 | 0.844583 | 22.982273 | + | 16 | 0.844583 | 22.982273 | + | 17 | 1.080167 | 29.392853 | + | 18 | 1.097235 | 29.857278 | + | 19 | 1.254858 | 34.146429 | + | 20 | 1.267072 | 34.478785 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.342987 1.803613 0.392599 + 3 0.000000 0.000000 0.323140 0.104419 0.031479 + 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 0.000000 0.000000 0.000000 + 8 0.162912 1.335143 0.000000 1.809147 0.735161 + 9 1.335143 -0.162912 0.000000 1.809147 0.735161 + 10 -0.000000 -0.000000 0.268825 0.072267 0.029834 + 11 -0.000000 0.000000 -0.622450 0.387444 0.180339 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 -0.062866 0.113037 -0.000000 0.016729 0.009218 + 14 -0.113037 -0.062866 0.000000 0.016729 0.009218 + 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 -0.156286 0.024425 0.017867 + 19 0.000000 -0.000000 0.064336 0.004139 0.003463 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.548681 eV f = 0.0000 = 0.4407 + ------------------------------------------------------------- + 1A -> 2A = -0.684279 + 1A -> 4A = -0.160101 + 1B -> 2B = -0.684279 + 1B -> 4B = 0.160101 + + ------------------------------------------------------------- + Excitation n. 2: 8.884790 eV f = 0.3926 = 0.1273 + ------------------------------------------------------------- + 1A -> 2A = 0.685244 + 1A -> 3A = -0.116608 + 1B -> 2B = -0.685244 + 1B -> 3B = -0.116608 + + ------------------------------------------------------------- + Excitation n. 3: 12.304871 eV f = 0.0315 = 1.2597 + ------------------------------------------------------------- + 1A -> 2A = 0.129382 + 1A -> 3A = 0.689139 + 1B -> 2B = -0.129382 + 1B -> 3B = 0.689139 + + ------------------------------------------------------------- + Excitation n. 4: 13.070187 eV f = 0.0000 = 0.9483 + ------------------------------------------------------------- + 1A -> 3A = -0.693751 + 1B -> 3B = 0.693751 + + ------------------------------------------------------------- + Excitation n. 5: 15.011027 eV f = 0.0000 = 1.3478 + ------------------------------------------------------------- + 1A -> 5A = 0.643422 + 1A -> 6A = -0.259933 + 1A -> 8A = 0.122393 + 1B -> 5B = 0.693076 + 1B -> 9B = -0.119566 + + ------------------------------------------------------------- + Excitation n. 6: 15.011027 eV f = 0.0000 = 1.3478 + ------------------------------------------------------------- + 1A -> 5A = 0.259933 + 1A -> 6A = 0.643422 + 1A -> 9A = 0.122393 + 1B -> 6B = -0.693076 + 1B -> 8B = 0.119566 + + ------------------------------------------------------------- + Excitation n. 7: 16.532725 eV f = 0.0000 = 1.0211 + ------------------------------------------------------------- + 1A -> 2A = 0.156121 + 1A -> 3A = 0.113645 + 1A -> 4A = -0.676992 + 1B -> 2B = 0.156121 + 1B -> 3B = -0.113645 + 1B -> 4B = 0.676992 + + ------------------------------------------------------------- + Excitation n. 8: 16.586346 eV f = 0.7352 = 0.6950 + ------------------------------------------------------------- + 1A -> 5A = -0.666115 + 1A -> 6A = 0.154375 + 1A -> 8A = -0.174858 + 1B -> 5B = 0.669287 + 1B -> 6B = -0.139985 + 1B -> 9B = -0.150566 + + ------------------------------------------------------------- + Excitation n. 9: 16.586346 eV f = 0.7352 = 0.6950 + ------------------------------------------------------------- + 1A -> 5A = 0.154375 + 1A -> 6A = 0.666115 + 1A -> 9A = 0.174858 + 1B -> 5B = 0.139985 + 1B -> 6B = 0.669287 + 1B -> 8B = -0.150566 + + ------------------------------------------------------------- + Excitation n. 10: 16.850465 eV f = 0.0298 = 0.7308 + ------------------------------------------------------------- + 1A -> 2A = 0.106844 + 1A -> 4A = -0.680860 + 1A -> 7A = 0.142194 + 1B -> 2B = -0.106844 + 1B -> 4B = -0.680860 + 1B -> 7B = 0.142194 + + ------------------------------------------------------------- + Excitation n. 11: 18.998626 eV f = 0.1803 = 1.3004 + ------------------------------------------------------------- + 1A -> 4A = -0.154597 + 1A -> 7A = -0.673764 + 1A -> 10A = 0.110635 + 1B -> 4B = -0.154597 + 1B -> 7B = -0.673764 + 1B -> 10B = -0.110635 + + ------------------------------------------------------------- + Excitation n. 12: 20.065137 eV f = 0.0000 = 0.5915 + ------------------------------------------------------------- + 1A -> 7A = -0.691976 + 1A -> 10A = 0.122129 + 1B -> 7B = 0.691976 + 1B -> 10B = 0.122129 + + ------------------------------------------------------------- + Excitation n. 13: 22.490981 eV f = 0.0092 = 1.3028 + ------------------------------------------------------------- + 1A -> 5A = 0.164751 + 1A -> 8A = -0.619039 + 1A -> 9A = -0.288517 + 1B -> 5B = -0.120096 + 1B -> 6B = 0.132685 + 1B -> 8B = 0.634806 + 1B -> 9B = -0.251939 + + ------------------------------------------------------------- + Excitation n. 14: 22.490981 eV f = 0.0092 = 1.3028 + ------------------------------------------------------------- + 1A -> 6A = 0.164751 + 1A -> 8A = 0.288517 + 1A -> 9A = -0.619039 + 1B -> 5B = 0.132685 + 1B -> 6B = 0.120096 + 1B -> 8B = 0.251939 + 1B -> 9B = 0.634806 + + ------------------------------------------------------------- + Excitation n. 15: 22.982273 eV f = 0.0000 = 0.6537 + ------------------------------------------------------------- + 1A -> 6A = -0.118160 + 1A -> 8A = 0.272125 + 1A -> 9A = 0.638620 + 1B -> 6B = 0.130458 + 1B -> 8B = 0.651129 + 1B -> 9B = 0.240662 + + ------------------------------------------------------------- + Excitation n. 16: 22.982273 eV f = 0.0000 = 0.6537 + ------------------------------------------------------------- + 1A -> 5A = 0.118160 + 1A -> 8A = -0.638620 + 1A -> 9A = 0.272125 + 1B -> 5B = 0.130458 + 1B -> 8B = -0.240662 + 1B -> 9B = 0.651129 + + ------------------------------------------------------------- + Excitation n. 17: 29.392853 eV f = 0.0000 = 1.3818 + ------------------------------------------------------------- + 1A -> 7A = -0.115652 + 1A -> 10A = -0.687664 + 1B -> 7B = 0.115652 + 1B -> 10B = -0.687664 + + ------------------------------------------------------------- + Excitation n. 18: 29.857278 eV f = 0.0179 = 0.6221 + ------------------------------------------------------------- + 1A -> 7A = 0.102464 + 1A -> 10A = 0.689848 + 1B -> 7B = 0.102464 + 1B -> 10B = -0.689848 + + ------------------------------------------------------------- + Excitation n. 19: 34.146429 eV f = 0.0035 = 1.1216 + ------------------------------------------------------------- + 1A -> 11A = 0.693963 + 1B -> 11B = 0.693963 + + ------------------------------------------------------------- + Excitation n. 20: 34.478785 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 1A -> 11A = 0.681944 + 1A -> 12A = 0.155459 + 1B -> 11B = -0.681944 + 1B -> 12B = 0.155459 + +Thomas-Reiche-Kuhn sum rule = 2.144339 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.218 seconds + diff --git a/output/H2/CIS/h2_cis_quack_27.out b/output/H2/CIS/h2_cis_quack_27.out new file mode 100644 index 0000000..fd702ac --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_27.out @@ -0,0 +1,2623 @@ +210 significant shell pairs computed in 0.000102 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.361898 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 3.4015070258 + + ------------------ + Nuclear repulsion energy = 0.2939873393 + ------------------ + + 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 = 1.147 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9280354683 | -0.5046681203 | 1.000000 | + | 2 | -0.9600202991 | -0.4639520171 | 0.027421 | + | 3 | -0.9674647426 | -0.4649664548 | 0.029442 | + | 4 | -0.9762956068 | -0.4812955145 | 0.033664 | + | 5 | -0.9866870816 | -0.5057614592 | 0.033924 | + | 6 | -0.9960684472 | -0.5326267692 | 0.029429 | + | 7 | -1.0024471633 | -0.5563355432 | 0.022225 | + | 8 | -1.0058474795 | -0.5741002890 | 0.015112 | + | 9 | -1.0073637582 | -0.5860460990 | 0.009592 | + | 10 | -1.0079649391 | -0.5935728875 | 0.005840 | + | 11 | -1.0081866214 | -0.5981406539 | 0.003472 | + | 12 | -1.0082649033 | -0.6008537223 | 0.002036 | + | 13 | -1.0082918536 | -0.6024453140 | 0.001185 | + | 14 | -1.0083009956 | -0.6033722945 | 0.000687 | + | 15 | -1.0083040702 | -0.6039099185 | 0.000397 | + | 16 | -1.0083050992 | -0.6042209572 | 0.000229 | + | 17 | -1.0083054426 | -0.6044006465 | 0.000132 | + | 18 | -1.0083055570 | -0.6045043664 | 0.000076 | + | 19 | -1.0083055950 | -0.6045642060 | 0.000044 | + | 20 | -1.0083056077 | -0.6045987195 | 0.000025 | + | 21 | -1.0083056119 | -0.6046186225 | 0.000015 | + | 22 | -1.0083056133 | -0.6046300988 | 0.000008 | + | 23 | -1.0083056138 | -0.6046367159 | 0.000005 | + | 24 | -1.0083056139 | -0.6046405311 | 0.000003 | + | 25 | -1.0083056140 | -0.6046427308 | 0.000002 | + | 26 | -1.0083056140 | -0.6046439990 | 0.000001 | + | 27 | -1.0083056140 | -0.6046447301 | 0.000001 | + | 28 | -1.0083056140 | -0.6046451517 | 0.000000 | + | 29 | -1.0083056140 | -0.6046453947 | 0.000000 | + | 30 | -1.0083056140 | -0.6046455349 | 0.000000 | + | 31 | -1.0083056140 | -0.6046456157 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.6095740186 au + One-electron a energy: -0.8047870093 au + One-electron b energy: -0.8047870093 au + Kinetic energy: 0.9572888968 au + Kinetic a energy: 0.4786444484 au + Kinetic b energy: 0.4786444484 au + Potential energy: -2.5668629155 au + Potential a energy: -1.2834314577 au + Potential b energy: -1.2834314577 au + ------------------------------------------------- + Two-electron energy: 0.3072810653 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.3072810653 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9119266810 au + Hartree aa energy: 0.3023228078 au + Hartree ab energy: 0.3072810653 au + Hartree bb energy: 0.3023228078 au + Exchange energy: -0.6046456157 au + Exchange a energy: -0.3023228078 au + Exchange b energy: -0.3023228078 au + ------------------------------------------------- + Electronic energy: -1.3022929533 au + Nuclear repulsion: 0.2939873393 au + UHF energy: -1.0083056140 au + ------------------------------------------------- + UHF HOMO a energy: -13.537826 eV + UHF LUMO a energy: 1.679859 eV + UHF HOMOa-LUMOa gap: 15.217685 eV + ------------------------------------------------- + UHF HOMO b energy: -13.537826 eV + UHF LUMO b energy: 1.679859 eV + UHF HOMOb-LUMOb gap : 15.217685 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.074311 + (exact) : 0.000000 + : 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0.00000000 0.00000000 0.00000000 + 27 -0.92499638 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 -2.12863489 0.68814489 -0.01434132 -0.31784068 + 29 -0.33853977 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -0.32429719 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -2.06835480 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 -2.12863489 0.68814489 -0.01434132 -0.31784068 + 34 -0.88608121 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -4.58785855 0.95496834 -0.16347351 -0.46566275 + 36 0.00000000 -3.40804070 6.87961612 53.90473062 -56.15258939 + 37 0.00000000 0.85293545 -1.41866647 -26.14026576 27.07449168 + 38 0.00000000 2.23770010 -4.33850700 -31.62080528 33.45148054 + 39 0.00000000 0.91344294 -1.90769697 -15.25781913 15.60807634 + 40 0.45275492 0.00000000 0.00000000 0.00000000 0.00000000 + 41 1.23706783 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.39001701 1.63592891 0.01474522 -0.36543595 + 43 -2.93286358 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -8.01349919 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 -3.43845648 -8.56194168 -0.16013832 1.23446602 + 46 0.22865736 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.62476332 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.31846739 0.56310817 -0.02543640 -0.17985125 + 49 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00043978 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029 + 53 0.00120162 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.23213270 -0.68074905 3.49658467 -3.55355066 + 55 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00110593 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972 + 59 -0.00302176 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 -0.47253697 0.82813243 3.18041623 -3.60564236 + 61 1.63867528 0.00000000 0.00000000 0.00000000 0.00000000 + 62 2.00234190 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724 + 64 0.73283786 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.72611853 0.00000000 0.00000000 0.00000000 0.00000000 + 67 4.47737260 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724 + 69 1.98398257 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 2.16018971 4.40358621 0.15269262 -0.46891834 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49750592 + 2 0.06173369 + 3 0.24665037 + 4 0.34757535 + 5 0.43633321 + 6 0.43633321 + 7 0.54226777 + 8 0.62096790 + 9 0.62096790 + 10 0.88342539 + 11 1.15316579 + 12 1.24386000 + 13 1.62326984 + 14 1.81778268 + 15 1.81778268 + 16 1.89013807 + 17 1.89013807 + 18 1.92125214 + 19 1.92125214 + 20 2.02848254 + 21 2.02848254 + 22 2.11727136 + 23 2.15200661 + 24 2.15200661 + 25 2.29885299 + 26 2.47890011 + 27 2.47890011 + 28 3.03931667 + 29 3.09931324 + 30 3.24916859 + 31 4.39434986 + 32 4.39434986 + 33 4.53345884 + 34 4.53345884 + 35 4.53559632 + 36 4.73070474 + 37 5.90849626 + 38 5.90849626 + 39 5.97628229 + 40 6.02124383 + 41 6.02124383 + 42 6.05355828 + 43 6.05355828 + 44 6.08381431 + 45 6.08381431 + 46 6.11715463 + 47 6.11715463 + 48 6.31784418 + 49 6.31784418 + 50 6.85608220 + 51 8.05837492 + 52 8.05837492 + 53 8.09911009 + 54 8.09911009 + 55 8.18476904 + 56 8.18476904 + 57 8.33852239 + 58 8.43639996 + 59 8.43639996 + 60 9.12905612 + 61 9.63594035 + 62 9.70043868 + 63 9.70043868 + 64 9.71481698 + 65 9.75870457 + 66 9.75870457 + 67 9.95622558 + 68 9.98734905 + 69 22.66861069 + 70 23.14965611 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49750592 + 2 0.06173369 + 3 0.24665037 + 4 0.34757535 + 5 0.43633321 + 6 0.43633321 + 7 0.54226777 + 8 0.62096790 + 9 0.62096790 + 10 0.88342539 + 11 1.15316579 + 12 1.24386000 + 13 1.62326984 + 14 1.81778268 + 15 1.81778268 + 16 1.89013807 + 17 1.89013807 + 18 1.92125214 + 19 1.92125214 + 20 2.02848254 + 21 2.02848254 + 22 2.11727136 + 23 2.15200661 + 24 2.15200661 + 25 2.29885299 + 26 2.47890011 + 27 2.47890011 + 28 3.03931667 + 29 3.09931324 + 30 3.24916859 + 31 4.39434986 + 32 4.39434986 + 33 4.53345884 + 34 4.53345884 + 35 4.53559632 + 36 4.73070474 + 37 5.90849626 + 38 5.90849626 + 39 5.97628229 + 40 6.02124383 + 41 6.02124383 + 42 6.05355828 + 43 6.05355828 + 44 6.08381431 + 45 6.08381431 + 46 6.11715463 + 47 6.11715463 + 48 6.31784418 + 49 6.31784418 + 50 6.85608220 + 51 8.05837492 + 52 8.05837492 + 53 8.09911009 + 54 8.09911009 + 55 8.18476904 + 56 8.18476904 + 57 8.33852239 + 58 8.43639996 + 59 8.43639996 + 60 9.12905612 + 61 9.63594035 + 62 9.70043868 + 63 9.70043868 + 64 9.71481698 + 65 9.75870457 + 66 9.75870457 + 67 9.95622558 + 68 9.98734905 + 69 22.66861069 + 70 23.14965611 + + Total CPU time for UHF = 2.437 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.117 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.283962 | 7.727003 | + | 2 | 0.326832 | 8.893562 | + | 3 | 0.453595 | 12.342953 | + | 4 | 0.479864 | 13.057776 | + | 5 | 0.554617 | 15.091897 | + | 6 | 0.554617 | 15.091897 | + | 7 | 0.608620 | 16.561382 | + | 8 | 0.608620 | 16.561382 | + | 9 | 0.611973 | 16.652628 | + | 10 | 0.620853 | 16.894271 | + | 11 | 0.691963 | 18.829275 | + | 12 | 0.728932 | 19.835239 | + | 13 | 0.827339 | 22.513047 | + | 14 | 0.827339 | 22.513047 | + | 15 | 0.843677 | 22.957619 | + | 16 | 0.843677 | 22.957619 | + | 17 | 1.073296 | 29.205862 | + | 18 | 1.089166 | 29.637725 | + | 19 | 1.254689 | 34.141829 | + | 20 | 1.265185 | 34.427428 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.299988 1.689968 0.368224 + 3 0.000000 -0.000000 0.353499 0.124962 0.037788 + 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 1.058636 -0.827692 0.000000 1.805785 0.732691 + 8 0.827692 1.058636 0.000000 1.805785 0.732691 + 9 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 10 0.000000 -0.000000 -0.284619 0.081008 0.033529 + 11 -0.000000 -0.000000 0.642024 0.412194 0.190149 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 0.036592 -0.124458 0.000000 0.016829 0.009282 + 14 0.124458 0.036592 0.000000 0.016829 0.009282 + 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 -0.163586 0.026760 0.019431 + 19 0.000000 -0.000000 0.061856 0.003826 0.003200 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.727003 eV f = 0.0000 = 0.3944 + ------------------------------------------------------------- + 1A -> 2A = -0.685697 + 1A -> 4A = -0.152598 + 1B -> 2B = 0.685697 + 1B -> 4B = 0.152598 + + ------------------------------------------------------------- + Excitation n. 2: 8.893562 eV f = 0.3682 = 0.1333 + ------------------------------------------------------------- + 1A -> 2A = 0.686244 + 1A -> 3A = 0.107188 + 1A -> 4A = 0.101136 + 1B -> 2B = 0.686244 + 1B -> 3B = 0.107188 + 1B -> 4B = 0.101136 + + ------------------------------------------------------------- + Excitation n. 3: 12.342953 eV f = 0.0378 = 1.2248 + ------------------------------------------------------------- + 1A -> 2A = 0.120567 + 1A -> 3A = -0.690490 + 1B -> 2B = 0.120567 + 1B -> 3B = -0.690490 + + ------------------------------------------------------------- + Excitation n. 4: 13.057776 eV f = 0.0000 = 0.9586 + ------------------------------------------------------------- + 1A -> 3A = 0.695279 + 1B -> 3B = -0.695279 + + ------------------------------------------------------------- + Excitation n. 5: 15.091897 eV f = 0.0000 = 1.3128 + ------------------------------------------------------------- + 1A -> 5A = -0.660886 + 1A -> 6A = 0.207066 + 1A -> 9A = 0.136154 + 1B -> 5B = -0.619595 + 1B -> 6B = -0.309432 + 1B -> 9B = -0.126788 + + ------------------------------------------------------------- + Excitation n. 6: 15.091897 eV f = 0.0000 = 1.3128 + ------------------------------------------------------------- + 1A -> 5A = 0.207066 + 1A -> 6A = 0.660886 + 1A -> 8A = -0.136154 + 1B -> 5B = -0.309432 + 1B -> 6B = 0.619595 + 1B -> 8B = -0.126788 + + ------------------------------------------------------------- + Excitation n. 7: 16.561382 eV f = 0.7327 = 0.7276 + ------------------------------------------------------------- + 1A -> 5A = 0.133250 + 1A -> 6A = -0.668926 + 1A -> 8A = 0.147241 + 1A -> 9A = -0.111100 + 1B -> 5B = -0.560083 + 1B -> 6B = 0.389261 + 1B -> 8B = -0.114704 + 1B -> 9B = -0.144451 + + ------------------------------------------------------------- + Excitation n. 8: 16.561382 eV f = 0.7327 = 0.7276 + ------------------------------------------------------------- + 1A -> 5A = 0.668926 + 1A -> 6A = 0.133250 + 1A -> 8A = -0.111100 + 1A -> 9A = -0.147241 + 1B -> 5B = -0.389261 + 1B -> 6B = -0.560083 + 1B -> 8B = 0.144451 + 1B -> 9B = -0.114704 + + ------------------------------------------------------------- + Excitation n. 9: 16.652628 eV f = 0.0000 = 1.0065 + ------------------------------------------------------------- + 1A -> 2A = 0.150275 + 1A -> 3A = -0.101643 + 1A -> 4A = -0.679828 + 1B -> 2B = -0.150275 + 1B -> 3B = 0.101643 + 1B -> 4B = 0.679828 + + ------------------------------------------------------------- + Excitation n. 10: 16.894271 eV f = 0.0335 = 0.7739 + ------------------------------------------------------------- + 1A -> 2A = -0.110700 + 1A -> 4A = 0.675505 + 1A -> 7A = -0.162246 + 1B -> 2B = -0.110700 + 1B -> 4B = 0.675505 + 1B -> 7B = 0.162246 + + ------------------------------------------------------------- + Excitation n. 11: 18.829275 eV f = 0.1901 = 1.2553 + ------------------------------------------------------------- + 1A -> 4A = 0.175730 + 1A -> 7A = 0.668138 + 1A -> 10A = -0.114284 + 1B -> 4B = 0.175730 + 1B -> 7B = -0.668138 + 1B -> 10B = -0.114284 + + ------------------------------------------------------------- + Excitation n. 12: 19.835239 eV f = 0.0000 = 0.6190 + ------------------------------------------------------------- + 1A -> 7A = 0.690605 + 1A -> 10A = -0.125347 + 1B -> 7B = 0.690605 + 1B -> 10B = 0.125347 + + ------------------------------------------------------------- + Excitation n. 13: 22.513047 eV f = 0.0093 = 1.2703 + ------------------------------------------------------------- + 1A -> 6A = 0.168838 + 1A -> 8A = 0.681113 + 1B -> 6B = -0.174554 + 1B -> 8B = -0.655093 + 1B -> 9B = -0.187248 + + ------------------------------------------------------------- + Excitation n. 14: 22.513047 eV f = 0.0093 = 1.2703 + ------------------------------------------------------------- + 1A -> 5A = -0.168838 + 1A -> 9A = -0.681113 + 1B -> 5B = 0.174554 + 1B -> 8B = 0.187248 + 1B -> 9B = -0.655093 + + ------------------------------------------------------------- + Excitation n. 15: 22.957619 eV f = 0.0000 = 0.6887 + ------------------------------------------------------------- + 1A -> 6A = -0.127967 + 1A -> 8A = -0.691162 + 1B -> 6B = -0.127827 + 1B -> 8B = -0.657362 + 1B -> 9B = -0.218581 + + ------------------------------------------------------------- + Excitation n. 16: 22.957619 eV f = 0.0000 = 0.6887 + ------------------------------------------------------------- + 1A -> 5A = -0.127967 + 1A -> 9A = -0.691162 + 1B -> 5B = -0.127827 + 1B -> 8B = -0.218581 + 1B -> 9B = 0.657362 + + ------------------------------------------------------------- + Excitation n. 17: 29.205862 eV f = 0.0000 = 1.3523 + ------------------------------------------------------------- + 1A -> 7A = -0.118604 + 1A -> 10A = -0.687178 + 1B -> 7B = -0.118604 + 1B -> 10B = 0.687178 + + ------------------------------------------------------------- + Excitation n. 18: 29.637725 eV f = 0.0194 = 0.6501 + ------------------------------------------------------------- + 1A -> 7A = 0.106358 + 1A -> 10A = 0.689367 + 1B -> 7B = -0.106358 + 1B -> 10B = 0.689367 + + ------------------------------------------------------------- + Excitation n. 19: 34.141829 eV f = 0.0032 = 1.1039 + ------------------------------------------------------------- + 1A -> 11A = 0.693621 + 1B -> 11B = 0.693621 + + ------------------------------------------------------------- + Excitation n. 20: 34.427428 eV f = 0.0000 = 0.9922 + ------------------------------------------------------------- + 1A -> 11A = 0.682816 + 1A -> 12A = -0.151593 + 1B -> 11B = -0.682816 + 1B -> 12B = 0.151593 + +Thomas-Reiche-Kuhn sum rule = 2.136267 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.708 seconds + diff --git a/output/H2/CIS/h2_cis_quack_28.out b/output/H2/CIS/h2_cis_quack_28.out new file mode 100644 index 0000000..82f8964 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_28.out @@ -0,0 +1,2617 @@ +210 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.407098 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 3.4959933321 + + ------------------ + Nuclear repulsion energy = 0.2860417355 + ------------------ + + 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 = 1.210 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9215282147 | -0.4974340875 | 1.000000 | + | 2 | -0.9534157872 | -0.4587842586 | 0.029148 | + | 3 | -0.9621682453 | -0.4620669010 | 0.032557 | + | 4 | -0.9730732547 | -0.4819814783 | 0.037017 | + | 5 | -0.9855040511 | -0.5105699900 | 0.036128 | + | 6 | -0.9958637900 | -0.5402140585 | 0.029694 | + | 7 | -1.0021716322 | -0.5645440504 | 0.021069 | + | 8 | -1.0051611230 | -0.5815172058 | 0.013500 | + | 9 | -1.0063559006 | -0.5922491788 | 0.008132 | + | 10 | -1.0067858664 | -0.5986729724 | 0.004732 | + | 11 | -1.0069314143 | -0.6024046409 | 0.002702 | + | 12 | -1.0069789962 | -0.6045368706 | 0.001528 | + | 13 | -1.0069942487 | -0.6057439273 | 0.000859 | + | 14 | -1.0069990842 | -0.6064236335 | 0.000482 | + | 15 | -1.0070006078 | -0.6068052218 | 0.000270 | + | 16 | -1.0070010861 | -0.6070190719 | 0.000151 | + | 17 | -1.0070012360 | -0.6071387977 | 0.000084 | + | 18 | -1.0070012830 | -0.6072057885 | 0.000047 | + | 19 | -1.0070012976 | -0.6072432599 | 0.000026 | + | 20 | -1.0070013022 | -0.6072642156 | 0.000015 | + | 21 | -1.0070013037 | -0.6072759337 | 0.000008 | + | 22 | -1.0070013041 | -0.6072824859 | 0.000005 | + | 23 | -1.0070013043 | -0.6072861494 | 0.000003 | + | 24 | -1.0070013043 | -0.6072881978 | 0.000001 | + | 25 | -1.0070013043 | -0.6072893430 | 0.000001 | + | 26 | -1.0070013043 | -0.6072899834 | 0.000000 | + | 27 | -1.0070013043 | -0.6072903414 | 0.000000 | + | 28 | -1.0070013043 | -0.6072905416 | 0.000000 | + | 29 | -1.0070013043 | -0.6072906535 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5903305805 au + One-electron a energy: -0.7951652902 au + One-electron b energy: -0.7951652902 au + Kinetic energy: 0.9627001948 au + Kinetic a energy: 0.4813500974 au + Kinetic b energy: 0.4813500974 au + Potential energy: -2.5530307752 au + Potential a energy: -1.2765153876 au + Potential b energy: -1.2765153876 au + ------------------------------------------------- + Two-electron energy: 0.2972875407 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2972875407 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.9045781941 au + Hartree aa energy: 0.3036453267 au + Hartree ab energy: 0.2972875407 au + Hartree bb energy: 0.3036453267 au + Exchange energy: -0.6072906535 au + Exchange a energy: -0.3036453267 au + Exchange b energy: -0.3036453267 au + ------------------------------------------------- + Electronic energy: -1.2930430398 au + Nuclear repulsion: 0.2860417355 au + UHF energy: -1.0070013043 au + ------------------------------------------------- + UHF HOMO a energy: -13.547943 eV + UHF LUMO a energy: 1.653443 eV + UHF HOMOa-LUMOa gap: 15.201385 eV + ------------------------------------------------- + UHF HOMO b energy: -13.547943 eV + UHF LUMO b energy: 1.653443 eV + UHF HOMOb-LUMOb gap : 15.201385 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.097120 + (exact) : 0.000000 + : 0.849478 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 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0.00000000 + 31 -0.98445558 0.00000000 0.00000000 0.00000000 0.00000000 + 32 4.13629669 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 -1.17807154 2.05993080 0.02489451 -0.28684776 + 34 1.83664543 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -2.89162711 4.16620045 -0.08506267 -0.42742629 + 36 0.00000000 1.49732415 5.58144110 54.89337437 -54.95334122 + 37 0.00000000 -0.18466917 -1.22425014 -26.63109868 26.49115393 + 38 0.00000000 -0.88779828 -3.55787691 -32.21911234 32.73415130 + 39 0.00000000 -0.42797308 -1.57025614 -15.52902141 15.27486048 + 40 0.32384709 0.00000000 0.00000000 0.00000000 0.00000000 + 41 -0.60418397 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 1.30648195 0.99233129 -0.00989818 -0.32354918 + 43 -1.99422339 0.00000000 0.00000000 0.00000000 0.00000000 + 44 3.72051453 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 -7.88216086 -4.54123928 -0.05756639 1.09929869 + 46 0.17132341 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.31962880 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.58574250 0.30982814 -0.03223732 -0.17627267 + 49 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00146778 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125 + 53 0.00273836 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.23075391 -0.54737466 3.57438773 -3.47932326 + 55 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00137134 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711 + 59 0.00255844 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520 + 61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 + 64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483 + 69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49787772 + 2 0.06076290 + 3 0.24734898 + 4 0.34754831 + 5 0.43748692 + 6 0.43748692 + 7 0.53340274 + 8 0.61601147 + 9 0.61601147 + 10 0.87373515 + 11 1.15163585 + 12 1.24419940 + 13 1.62154928 + 14 1.82608122 + 15 1.82608122 + 16 1.89312308 + 17 1.89312308 + 18 1.91606771 + 19 1.91606771 + 20 2.03589538 + 21 2.03589538 + 22 2.09243971 + 23 2.14407092 + 24 2.14407092 + 25 2.26592973 + 26 2.44365098 + 27 2.44365098 + 28 3.03898725 + 29 3.07930179 + 30 3.20091050 + 31 4.39702449 + 32 4.39702449 + 33 4.48357991 + 34 4.53200065 + 35 4.53200065 + 36 4.73611397 + 37 5.94015202 + 38 5.94015202 + 39 6.00511299 + 40 6.03303664 + 41 6.03303664 + 42 6.05370735 + 43 6.05370735 + 44 6.08387876 + 45 6.08387876 + 46 6.10490088 + 47 6.10490088 + 48 6.25830406 + 49 6.25830406 + 50 6.70305759 + 51 8.04893705 + 52 8.04893705 + 53 8.10249378 + 54 8.10249378 + 55 8.18011165 + 56 8.18011165 + 57 8.28314837 + 58 8.40645554 + 59 8.40645554 + 60 9.06445151 + 61 9.63252128 + 62 9.69632360 + 63 9.69632360 + 64 9.70410543 + 65 9.75992634 + 66 9.75992634 + 67 9.92744876 + 68 9.97750967 + 69 22.58887939 + 70 23.12351722 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49787772 + 2 0.06076290 + 3 0.24734898 + 4 0.34754831 + 5 0.43748692 + 6 0.43748692 + 7 0.53340274 + 8 0.61601147 + 9 0.61601147 + 10 0.87373515 + 11 1.15163585 + 12 1.24419940 + 13 1.62154928 + 14 1.82608122 + 15 1.82608122 + 16 1.89312308 + 17 1.89312308 + 18 1.91606771 + 19 1.91606771 + 20 2.03589538 + 21 2.03589538 + 22 2.09243971 + 23 2.14407092 + 24 2.14407092 + 25 2.26592973 + 26 2.44365098 + 27 2.44365098 + 28 3.03898725 + 29 3.07930179 + 30 3.20091050 + 31 4.39702449 + 32 4.39702449 + 33 4.48357991 + 34 4.53200065 + 35 4.53200065 + 36 4.73611397 + 37 5.94015202 + 38 5.94015202 + 39 6.00511299 + 40 6.03303664 + 41 6.03303664 + 42 6.05370735 + 43 6.05370735 + 44 6.08387876 + 45 6.08387876 + 46 6.10490088 + 47 6.10490088 + 48 6.25830406 + 49 6.25830406 + 50 6.70305759 + 51 8.04893705 + 52 8.04893705 + 53 8.10249378 + 54 8.10249378 + 55 8.18011165 + 56 8.18011165 + 57 8.28314837 + 58 8.40645554 + 59 8.40645554 + 60 9.06445151 + 61 9.63252128 + 62 9.69632360 + 63 9.69632360 + 64 9.70410543 + 65 9.75992634 + 66 9.75992634 + 67 9.92744876 + 68 9.97750967 + 69 22.58887939 + 70 23.12351722 + + Total CPU time for UHF = 2.359 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.762 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.289982 | 7.890814 | + | 2 | 0.327406 | 8.909173 | + | 3 | 0.454931 | 12.379306 | + | 4 | 0.479504 | 13.047979 | + | 5 | 0.557472 | 15.169580 | + | 6 | 0.557472 | 15.169580 | + | 7 | 0.607830 | 16.539895 | + | 8 | 0.607830 | 16.539895 | + | 9 | 0.616222 | 16.768244 | + | 10 | 0.622527 | 16.939834 | + | 11 | 0.685908 | 18.664495 | + | 12 | 0.720647 | 19.609817 | + | 13 | 0.828219 | 22.536998 | + | 14 | 0.828219 | 22.536998 | + | 15 | 0.842969 | 22.938368 | + | 16 | 0.842969 | 22.938368 | + | 17 | 1.066527 | 29.021673 | + | 18 | 1.081321 | 29.424244 | + | 19 | 1.254230 | 34.129344 | + | 20 | 1.263289 | 34.375847 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.258379 1.583517 0.345635 + 3 0.000000 -0.000000 -0.380439 0.144734 0.043896 + 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 0.951184 0.947733 -0.000000 1.802947 0.730590 + 8 0.947733 -0.951184 -0.000000 1.802947 0.730590 + 9 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.307542 0.094582 0.039253 + 11 0.000000 0.000000 -0.657045 0.431708 0.197408 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.100209 -0.081216 0.000000 0.016638 0.009186 + 14 -0.081216 0.100209 0.000000 0.016638 0.009186 + 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 0.170811 0.029176 0.021033 + 19 0.000000 0.000000 -0.059444 0.003534 0.002955 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.890814 eV f = 0.0000 = 0.3559 + ------------------------------------------------------------- + 1A -> 2A = -0.686937 + 1A -> 4A = 0.145447 + 1B -> 2B = 0.686937 + 1B -> 4B = -0.145447 + + ------------------------------------------------------------- + Excitation n. 2: 8.909173 eV f = 0.3456 = 0.1394 + ------------------------------------------------------------- + 1A -> 2A = 0.687185 + 1A -> 4A = -0.101660 + 1B -> 2B = 0.687185 + 1B -> 4B = -0.101660 + + ------------------------------------------------------------- + Excitation n. 3: 12.379306 eV f = 0.0439 = 1.1940 + ------------------------------------------------------------- + 1A -> 2A = -0.111934 + 1A -> 3A = 0.691663 + 1B -> 2B = -0.111934 + 1B -> 3B = -0.691663 + + ------------------------------------------------------------- + Excitation n. 4: 13.047979 eV f = 0.0000 = 0.9672 + ------------------------------------------------------------- + 1A -> 3A = -0.696529 + 1B -> 3B = -0.696529 + + ------------------------------------------------------------- + Excitation n. 5: 15.169580 eV f = 0.0000 = 1.2809 + ------------------------------------------------------------- + 1A -> 5A = 0.635429 + 1A -> 6A = 0.271898 + 1A -> 8A = -0.102046 + 1A -> 9A = 0.102615 + 1B -> 5B = 0.671277 + 1B -> 6B = -0.164578 + 1B -> 8B = 0.144718 + + ------------------------------------------------------------- + Excitation n. 6: 15.169580 eV f = 0.0000 = 1.2809 + ------------------------------------------------------------- + 1A -> 5A = 0.271898 + 1A -> 6A = -0.635429 + 1A -> 8A = -0.102615 + 1A -> 9A = -0.102046 + 1B -> 5B = 0.164578 + 1B -> 6B = 0.671277 + 1B -> 9B = 0.144718 + + ------------------------------------------------------------- + Excitation n. 7: 16.539895 eV f = 0.7306 = 0.7570 + ------------------------------------------------------------- + 1A -> 5A = -0.654670 + 1A -> 6A = -0.185428 + 1A -> 8A = 0.150372 + 1A -> 9A = -0.116673 + 1B -> 5B = 0.676151 + 1B -> 8B = 0.188749 + + ------------------------------------------------------------- + Excitation n. 8: 16.539895 eV f = 0.7306 = 0.7570 + ------------------------------------------------------------- + 1A -> 5A = -0.185428 + 1A -> 6A = 0.654670 + 1A -> 8A = 0.116673 + 1A -> 9A = 0.150372 + 1B -> 6B = 0.676151 + 1B -> 9B = 0.188749 + + ------------------------------------------------------------- + Excitation n. 9: 16.768244 eV f = 0.0000 = 0.9937 + ------------------------------------------------------------- + 1A -> 2A = -0.144866 + 1A -> 4A = -0.681999 + 1B -> 2B = 0.144866 + 1B -> 4B = 0.681999 + + ------------------------------------------------------------- + Excitation n. 10: 16.939834 eV f = 0.0393 = 0.8150 + ------------------------------------------------------------- + 1A -> 2A = 0.114252 + 1A -> 4A = 0.668173 + 1A -> 7A = -0.186839 + 1B -> 2B = 0.114252 + 1B -> 4B = 0.668173 + 1B -> 7B = -0.186839 + + ------------------------------------------------------------- + Excitation n. 11: 18.664495 eV f = 0.1974 = 1.2105 + ------------------------------------------------------------- + 1A -> 4A = 0.201472 + 1A -> 7A = 0.660578 + 1A -> 10A = 0.117492 + 1B -> 4B = 0.201472 + 1B -> 7B = 0.660578 + 1B -> 10B = 0.117492 + + ------------------------------------------------------------- + Excitation n. 12: 19.609817 eV f = 0.0000 = 0.6436 + ------------------------------------------------------------- + 1A -> 7A = 0.689030 + 1A -> 10A = 0.128323 + 1B -> 7B = -0.689030 + 1B -> 10B = -0.128323 + + ------------------------------------------------------------- + Excitation n. 13: 22.536998 eV f = 0.0092 = 1.2409 + ------------------------------------------------------------- + 1A -> 5A = -0.188332 + 1A -> 8A = -0.576860 + 1A -> 9A = 0.359562 + 1B -> 5B = 0.191195 + 1B -> 8B = -0.661639 + 1B -> 9B = -0.155841 + + ------------------------------------------------------------- + Excitation n. 14: 22.536998 eV f = 0.0092 = 1.2409 + ------------------------------------------------------------- + 1A -> 6A = 0.188332 + 1A -> 8A = -0.359562 + 1A -> 9A = -0.576860 + 1B -> 6B = 0.191195 + 1B -> 8B = 0.155841 + 1B -> 9B = -0.661639 + + ------------------------------------------------------------- + Excitation n. 15: 22.938368 eV f = 0.0000 = 0.7206 + ------------------------------------------------------------- + 1A -> 5A = 0.128577 + 1A -> 8A = 0.448138 + 1A -> 9A = -0.526375 + 1B -> 5B = 0.137819 + 1B -> 8B = -0.689264 + + ------------------------------------------------------------- + Excitation n. 16: 22.938368 eV f = 0.0000 = 0.7206 + ------------------------------------------------------------- + 1A -> 6A = -0.128577 + 1A -> 8A = 0.526375 + 1A -> 9A = 0.448138 + 1B -> 6B = 0.137819 + 1B -> 9B = -0.689264 + + ------------------------------------------------------------- + Excitation n. 17: 29.021673 eV f = 0.0000 = 1.3252 + ------------------------------------------------------------- + 1A -> 7A = -0.121315 + 1A -> 10A = 0.686728 + 1B -> 7B = 0.121315 + 1B -> 10B = -0.686728 + + ------------------------------------------------------------- + Excitation n. 18: 29.424244 eV f = 0.0210 = 0.6759 + ------------------------------------------------------------- + 1A -> 7A = 0.109998 + 1A -> 10A = -0.688884 + 1B -> 7B = 0.109998 + 1B -> 10B = -0.688884 + + ------------------------------------------------------------- + Excitation n. 19: 34.129344 eV f = 0.0030 = 1.0901 + ------------------------------------------------------------- + 1A -> 11A = -0.693156 + 1B -> 11B = -0.693156 + + ------------------------------------------------------------- + Excitation n. 20: 34.375847 eV f = 0.0000 = 0.9892 + ------------------------------------------------------------- + 1A -> 11A = 0.683356 + 1A -> 12A = -0.149104 + 1B -> 11B = -0.683356 + 1B -> 12B = 0.149104 + +Thomas-Reiche-Kuhn sum rule = 2.129733 + + Total CPU time for CIS = 0.008 seconds + + Total CPU time for QuAcK = 19.341 seconds + diff --git a/output/H2/CIS/h2_cis_quack_29.out b/output/H2/CIS/h2_cis_quack_29.out new file mode 100644 index 0000000..3bb1868 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_29.out @@ -0,0 +1,2616 @@ +210 significant shell pairs computed in 0.000108 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.677245 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 3.5904796384 + + ------------------ + Nuclear repulsion energy = 0.2785143214 + ------------------ + + 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 = 1.201 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9152238045 | -0.4905452146 | 1.000000 | + | 2 | -0.9471101615 | -0.4539263997 | 0.030874 | + | 3 | -0.9573393183 | -0.4596616761 | 0.035694 | + | 4 | -0.9705417608 | -0.4834476540 | 0.040194 | + | 5 | -0.9849823968 | -0.5160896941 | 0.037784 | + | 6 | -0.9960007275 | -0.5478706826 | 0.029333 | + | 7 | -1.0019983173 | -0.5721222046 | 0.019584 | + | 8 | -1.0045399657 | -0.5879567896 | 0.011880 | + | 9 | -1.0054592972 | -0.5974396598 | 0.006830 | + | 10 | -1.0057627200 | -0.6028686729 | 0.003817 | + | 11 | -1.0058578984 | -0.6059044777 | 0.002103 | + | 12 | -1.0058869353 | -0.6075806359 | 0.001151 | + | 13 | -1.0058956608 | -0.6084996087 | 0.000627 | + | 14 | -1.0058982612 | -0.6090014530 | 0.000341 | + | 15 | -1.0058990327 | -0.6092748895 | 0.000185 | + | 16 | -1.0058992611 | -0.6094236837 | 0.000101 | + | 17 | -1.0058993286 | -0.6095045927 | 0.000055 | + | 18 | -1.0058993485 | -0.6095485698 | 0.000030 | + | 19 | -1.0058993544 | -0.6095724674 | 0.000016 | + | 20 | -1.0058993562 | -0.6095854519 | 0.000009 | + | 21 | -1.0058993567 | -0.6095925062 | 0.000005 | + | 22 | -1.0058993568 | -0.6095963387 | 0.000003 | + | 23 | -1.0058993569 | -0.6095984207 | 0.000001 | + | 24 | -1.0058993569 | -0.6095995518 | 0.000001 | + | 25 | -1.0058993569 | -0.6096001662 | 0.000000 | + | 26 | -1.0058993569 | -0.6096005000 | 0.000000 | + | 27 | -1.0058993569 | -0.6096006813 | 0.000000 | + | 28 | -1.0058993569 | -0.6096007799 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5724397577 au + One-electron a energy: -0.7862198789 au + One-electron b energy: -0.7862198789 au + Kinetic energy: 0.9674558711 au + Kinetic a energy: 0.4837279355 au + Kinetic b energy: 0.4837279355 au + Potential energy: -2.5398956288 au + Potential a energy: -1.2699478144 au + Potential b energy: -1.2699478144 au + ------------------------------------------------- + Two-electron energy: 0.2880260794 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2880260794 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8976268593 au + Hartree aa energy: 0.3048003899 au + Hartree ab energy: 0.2880260794 au + Hartree bb energy: 0.3048003899 au + Exchange energy: -0.6096007799 au + Exchange a energy: -0.3048003899 au + Exchange b energy: -0.3048003899 au + ------------------------------------------------- + Electronic energy: -1.2844136783 au + Nuclear repulsion: 0.2785143214 au + UHF energy: -1.0058993569 au + ------------------------------------------------- + UHF HOMO a energy: -13.556543 eV + UHF LUMO a energy: 1.628178 eV + UHF HOMOa-LUMOa gap: 15.184721 eV + ------------------------------------------------- + UHF HOMO b energy: -13.556543 eV + UHF LUMO b energy: 1.628178 eV + UHF HOMOb-LUMOb gap : 15.184721 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.116589 + (exact) : 0.000000 + : 0.869987 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + 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0.00000000 + 31 0.21759792 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -4.61459282 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 1.36509111 1.98639033 0.05231015 -0.25697981 + 34 -2.05367595 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 3.24265874 4.06260786 -0.01862222 -0.39243812 + 36 0.00000000 0.02587637 5.06227669 54.60945219 -55.01174960 + 37 0.00000000 -0.13729364 -1.08686026 -26.50409789 26.51760184 + 38 0.00000000 -0.08954679 -3.22303687 -32.06151798 32.75669715 + 39 0.00000000 0.01190121 -1.45338681 -15.44585656 15.29704261 + 40 -0.07427641 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.70101629 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 -1.15114705 1.14853450 -0.03794409 -0.28510829 + 43 0.46039798 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -4.34520818 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 7.21535582 -5.73229362 0.06307086 0.98263652 + 46 -0.03916026 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.36959211 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 -0.54658644 0.45066368 -0.04172359 -0.17229033 + 49 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00008059 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.04718923 -0.15712453 3.54255187 -3.53819004 + 53 -0.00076063 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.09007160 -0.50530163 3.56769541 -3.48926939 + 55 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00074346 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.01671631 0.20558420 3.30369947 -3.36162004 + 59 -0.00701670 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.01395722 0.60899391 3.23910435 -3.45790384 + 61 -0.25542545 0.00000000 0.00000000 0.00000000 0.00000000 + 62 1.07809330 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330 + 64 -0.11422973 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.11183674 0.00000000 0.00000000 0.00000000 0.00000000 + 67 2.41068991 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -1.77561912 1.47759666 -0.04748981 -0.25796330 + 69 1.05550833 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -4.03172355 2.87628820 0.02596638 -0.39230511 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49819377 + 2 0.05983443 + 3 0.24804963 + 4 0.34767873 + 5 0.43874723 + 6 0.43874723 + 7 0.52474463 + 8 0.61121294 + 9 0.61121294 + 10 0.86438854 + 11 1.14983555 + 12 1.24434402 + 13 1.62512306 + 14 1.82926697 + 15 1.82926697 + 16 1.90165463 + 17 1.90165463 + 18 1.91319813 + 19 1.91319813 + 20 2.04243692 + 21 2.04243692 + 22 2.07011727 + 23 2.13722464 + 24 2.13722464 + 25 2.23416505 + 26 2.41015577 + 27 2.41015577 + 28 3.02794958 + 29 3.05482890 + 30 3.17255477 + 31 4.40105096 + 32 4.40105096 + 33 4.43330526 + 34 4.52953603 + 35 4.52953603 + 36 4.75001875 + 37 5.96786379 + 38 5.96786379 + 39 6.02382388 + 40 6.04140609 + 41 6.04140609 + 42 6.05378181 + 43 6.05378181 + 44 6.08405026 + 45 6.08405026 + 46 6.09643109 + 47 6.09643109 + 48 6.21142903 + 49 6.21142903 + 50 6.56884943 + 51 8.04383338 + 52 8.04383338 + 53 8.10575273 + 54 8.10575273 + 55 8.17611844 + 56 8.17611844 + 57 8.23284687 + 58 8.37781599 + 59 8.37781599 + 60 8.99513737 + 61 9.62886576 + 62 9.69310573 + 63 9.69310573 + 64 9.70124070 + 65 9.76082712 + 66 9.76082712 + 67 9.88783874 + 68 9.97212193 + 69 22.49289512 + 70 23.10715467 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49819377 + 2 0.05983443 + 3 0.24804963 + 4 0.34767873 + 5 0.43874723 + 6 0.43874723 + 7 0.52474463 + 8 0.61121294 + 9 0.61121294 + 10 0.86438854 + 11 1.14983555 + 12 1.24434402 + 13 1.62512306 + 14 1.82926697 + 15 1.82926697 + 16 1.90165463 + 17 1.90165463 + 18 1.91319813 + 19 1.91319813 + 20 2.04243692 + 21 2.04243692 + 22 2.07011727 + 23 2.13722464 + 24 2.13722464 + 25 2.23416505 + 26 2.41015577 + 27 2.41015577 + 28 3.02794958 + 29 3.05482890 + 30 3.17255477 + 31 4.40105096 + 32 4.40105096 + 33 4.43330526 + 34 4.52953603 + 35 4.52953603 + 36 4.75001875 + 37 5.96786379 + 38 5.96786379 + 39 6.02382388 + 40 6.04140609 + 41 6.04140609 + 42 6.05378181 + 43 6.05378181 + 44 6.08405026 + 45 6.08405026 + 46 6.09643109 + 47 6.09643109 + 48 6.21142903 + 49 6.21142903 + 50 6.56884943 + 51 8.04383338 + 52 8.04383338 + 53 8.10575273 + 54 8.10575273 + 55 8.17611844 + 56 8.17611844 + 57 8.23284687 + 58 8.37781599 + 59 8.37781599 + 60 8.99513737 + 61 9.62886576 + 62 9.69310573 + 63 9.69310573 + 64 9.70124070 + 65 9.76082712 + 66 9.76082712 + 67 9.88783874 + 68 9.97212193 + 69 22.49289512 + 70 23.10715467 + + Total CPU time for UHF = 2.275 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.489 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.295537 | 8.041978 | + | 2 | 0.328199 | 8.930745 | + | 3 | 0.456225 | 12.414511 | + | 4 | 0.479236 | 13.040682 | + | 5 | 0.560210 | 15.244098 | + | 6 | 0.560210 | 15.244098 | + | 7 | 0.607151 | 16.521414 | + | 8 | 0.607151 | 16.521414 | + | 9 | 0.620339 | 16.880275 | + | 10 | 0.624200 | 16.985343 | + | 11 | 0.680135 | 18.507424 | + | 12 | 0.712609 | 19.391081 | + | 13 | 0.829185 | 22.563274 | + | 14 | 0.829185 | 22.563274 | + | 15 | 0.842468 | 22.924723 | + | 16 | 0.842468 | 22.924723 | + | 17 | 1.059885 | 28.840929 | + | 18 | 1.073708 | 29.217075 | + | 19 | 1.253426 | 34.107462 | + | 20 | 1.261305 | 34.321845 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.218187 1.483978 0.324693 + 3 0.000000 0.000000 0.404192 0.163371 0.049689 + 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 -0.138179 1.334734 0.000000 1.800607 0.728827 + 8 -1.334734 -0.138179 0.000000 1.800607 0.728827 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 -0.000000 -0.000000 -0.338792 0.114780 0.047764 + 11 -0.000000 0.000000 -0.666457 0.444165 0.201395 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.110943 -0.062236 0.000000 0.016182 0.008945 + 14 -0.062236 -0.110943 -0.000000 0.016182 0.008945 + 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 -0.177968 0.031673 0.022671 + 19 0.000000 -0.000000 -0.057081 0.003258 0.002723 + 20 -0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.041978 eV f = 0.0000 = 0.3240 + ------------------------------------------------------------- + 1A -> 2A = -0.688017 + 1A -> 4A = 0.138592 + 1B -> 2B = -0.688017 + 1B -> 4B = 0.138592 + + ------------------------------------------------------------- + Excitation n. 2: 8.930745 eV f = 0.3247 = 0.1455 + ------------------------------------------------------------- + 1A -> 2A = 0.688066 + 1A -> 4A = -0.101531 + 1B -> 2B = -0.688066 + 1B -> 4B = 0.101531 + + ------------------------------------------------------------- + Excitation n. 3: 12.414511 eV f = 0.0497 = 1.1669 + ------------------------------------------------------------- + 1A -> 2A = -0.103464 + 1A -> 3A = 0.692668 + 1B -> 2B = 0.103464 + 1B -> 3B = -0.692668 + + ------------------------------------------------------------- + Excitation n. 4: 13.040682 eV f = 0.0000 = 0.9745 + ------------------------------------------------------------- + 1A -> 3A = -0.697533 + 1B -> 3B = -0.697533 + + ------------------------------------------------------------- + Excitation n. 5: 15.244098 eV f = 0.0000 = 1.2516 + ------------------------------------------------------------- + 1A -> 5A = 0.139201 + 1A -> 6A = 0.675539 + 1A -> 8A = -0.137086 + 1B -> 5B = 0.541297 + 1B -> 6B = 0.427466 + 1B -> 9B = -0.144472 + + ------------------------------------------------------------- + Excitation n. 6: 15.244098 eV f = 0.0000 = 1.2516 + ------------------------------------------------------------- + 1A -> 5A = -0.675539 + 1A -> 6A = 0.139201 + 1A -> 9A = -0.137086 + 1B -> 5B = 0.427466 + 1B -> 6B = -0.541297 + 1B -> 8B = 0.144472 + + ------------------------------------------------------------- + Excitation n. 7: 16.521414 eV f = 0.7288 = 0.7837 + ------------------------------------------------------------- + 1A -> 5A = 0.272718 + 1A -> 6A = -0.621655 + 1A -> 8A = 0.192738 + 1B -> 5B = 0.677934 + 1B -> 8B = 0.156099 + 1B -> 9B = -0.118171 + + ------------------------------------------------------------- + Excitation n. 8: 16.521414 eV f = 0.7288 = 0.7837 + ------------------------------------------------------------- + 1A -> 5A = 0.621655 + 1A -> 6A = 0.272718 + 1A -> 9A = 0.192738 + 1B -> 6B = -0.677934 + 1B -> 8B = 0.118171 + 1B -> 9B = 0.156099 + + ------------------------------------------------------------- + Excitation n. 9: 16.880275 eV f = 0.0000 = 0.9826 + ------------------------------------------------------------- + 1A -> 2A = 0.139887 + 1A -> 4A = 0.683463 + 1B -> 2B = 0.139887 + 1B -> 4B = 0.683463 + + ------------------------------------------------------------- + Excitation n. 10: 16.985343 eV f = 0.0478 = 0.8554 + ------------------------------------------------------------- + 1A -> 2A = 0.117669 + 1A -> 4A = 0.657777 + 1A -> 7A = 0.217277 + 1B -> 2B = -0.117669 + 1B -> 4B = -0.657777 + 1B -> 7B = -0.217277 + + ------------------------------------------------------------- + Excitation n. 11: 18.507424 eV f = 0.2014 = 1.1649 + ------------------------------------------------------------- + 1A -> 4A = -0.233151 + 1A -> 7A = 0.650063 + 1A -> 10A = 0.120159 + 1B -> 4B = 0.233151 + 1B -> 7B = -0.650063 + 1B -> 10B = 0.120159 + + ------------------------------------------------------------- + Excitation n. 12: 19.391081 eV f = 0.0000 = 0.6656 + ------------------------------------------------------------- + 1A -> 7A = 0.687146 + 1A -> 10A = 0.131109 + 1B -> 7B = 0.687146 + 1B -> 10B = -0.131109 + + ------------------------------------------------------------- + Excitation n. 13: 22.563274 eV f = 0.0089 = 1.2144 + ------------------------------------------------------------- + 1A -> 5A = 0.192736 + 1A -> 8A = -0.287513 + 1A -> 9A = -0.614273 + 1B -> 5B = 0.121556 + 1B -> 6B = -0.154638 + 1B -> 8B = -0.646225 + 1B -> 9B = -0.205884 + + ------------------------------------------------------------- + Excitation n. 14: 22.563274 eV f = 0.0089 = 1.2144 + ------------------------------------------------------------- + 1A -> 6A = -0.192736 + 1A -> 8A = -0.614273 + 1A -> 9A = 0.287513 + 1B -> 5B = 0.154638 + 1B -> 6B = 0.121556 + 1B -> 8B = -0.205884 + 1B -> 9B = 0.646225 + + ------------------------------------------------------------- + Excitation n. 15: 22.924723 eV f = 0.0000 = 0.7498 + ------------------------------------------------------------- + 1A -> 5A = 0.134789 + 1A -> 8A = -0.453182 + 1A -> 9A = -0.520112 + 1B -> 5B = -0.123175 + 1B -> 8B = 0.689549 + + ------------------------------------------------------------- + Excitation n. 16: 22.924723 eV f = 0.0000 = 0.7498 + ------------------------------------------------------------- + 1A -> 6A = -0.134789 + 1A -> 8A = -0.520112 + 1A -> 9A = 0.453182 + 1B -> 6B = -0.123175 + 1B -> 9B = -0.689549 + + ------------------------------------------------------------- + Excitation n. 17: 28.840929 eV f = 0.0000 = 1.3002 + ------------------------------------------------------------- + 1A -> 7A = -0.123831 + 1A -> 10A = 0.686308 + 1B -> 7B = -0.123831 + 1B -> 10B = -0.686308 + + ------------------------------------------------------------- + Excitation n. 18: 29.217075 eV f = 0.0227 = 0.6999 + ------------------------------------------------------------- + 1A -> 7A = -0.113419 + 1A -> 10A = 0.688403 + 1B -> 7B = 0.113419 + 1B -> 10B = 0.688403 + + ------------------------------------------------------------- + Excitation n. 19: 34.107462 eV f = 0.0027 = 1.0798 + ------------------------------------------------------------- + 1A -> 11A = -0.692559 + 1B -> 11B = -0.692559 + + ------------------------------------------------------------- + Excitation n. 20: 34.321845 eV f = 0.0000 = 0.9858 + ------------------------------------------------------------- + 1A -> 11A = -0.683580 + 1A -> 12A = -0.147968 + 1B -> 11B = 0.683580 + 1B -> 12B = -0.147968 + +Thomas-Reiche-Kuhn sum rule = 2.124479 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.973 seconds + diff --git a/output/H2/CIS/h2_cis_quack_3.out b/output/H2/CIS/h2_cis_quack_3.out new file mode 100644 index 0000000..f19f10c --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_3.out @@ -0,0 +1,2578 @@ +210 significant shell pairs computed in 0.000102 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.518000 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 1.1338356753 + + ------------------ + Nuclear repulsion energy = 0.8819620178 + ------------------ + + 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 = 1.127 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0425805627 | -0.8476855236 | 1.000000 | + | 2 | -1.1113722821 | -0.7366320484 | 0.030543 | + | 3 | -1.1149292139 | -0.7179024410 | 0.013855 | + | 4 | -1.1157119216 | -0.7144143527 | 0.008227 | + | 5 | -1.1160050918 | -0.7136707934 | 0.005119 | + | 6 | -1.1161230300 | -0.7134881120 | 0.003237 | + | 7 | -1.1161709279 | -0.7134371664 | 0.002058 | + | 8 | -1.1161904107 | -0.7134213853 | 0.001312 | + | 9 | -1.1161983379 | -0.7134160745 | 0.000837 | + | 10 | -1.1162015635 | -0.7134141727 | 0.000534 | + | 11 | -1.1162028761 | -0.7134134609 | 0.000340 | + | 12 | -1.1162034102 | -0.7134131863 | 0.000217 | + | 13 | -1.1162036276 | -0.7134130783 | 0.000138 | + | 14 | -1.1162037160 | -0.7134130352 | 0.000088 | + | 15 | -1.1162037520 | -0.7134130179 | 0.000056 | + | 16 | -1.1162037666 | -0.7134130109 | 0.000036 | + | 17 | -1.1162037726 | -0.7134130081 | 0.000023 | + | 18 | -1.1162037750 | -0.7134130070 | 0.000015 | + | 19 | -1.1162037760 | -0.7134130065 | 0.000009 | + | 20 | -1.1162037764 | -0.7134130063 | 0.000006 | + | 21 | -1.1162037766 | -0.7134130062 | 0.000004 | + | 22 | -1.1162037767 | -0.7134130062 | 0.000002 | + | 23 | -1.1162037767 | -0.7134130062 | 0.000002 | + | 24 | -1.1162037767 | -0.7134130062 | 0.000001 | + | 25 | -1.1162037767 | -0.7134130062 | 0.000001 | + | 26 | -1.1162037767 | -0.7134130062 | 0.000000 | + | 27 | -1.1162037767 | -0.7134130062 | 0.000000 | + | 28 | -1.1162037767 | -0.7134130062 | 0.000000 | + | 29 | -1.1162037767 | -0.7134130062 | 0.000000 | + | 30 | -1.1162037767 | -0.7134130062 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.7115788007 au + One-electron a energy: -1.3557894003 au + One-electron b energy: -1.3557894003 au + Kinetic energy: 1.2964375375 au + Kinetic a energy: 0.6482187687 au + Kinetic b energy: 0.6482187687 au + Potential energy: -4.0080163381 au + Potential a energy: -2.0040081691 au + Potential b energy: -2.0040081691 au + ------------------------------------------------- + Two-electron energy: 0.7134130062 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.7134130062 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.4268260124 au + Hartree aa energy: 0.3567065031 au + Hartree ab energy: 0.7134130062 au + Hartree bb energy: 0.3567065031 au + Exchange energy: -0.7134130062 au + Exchange a energy: -0.3567065031 au + Exchange b energy: -0.3567065031 au + ------------------------------------------------- + Electronic energy: -1.9981657945 au + Nuclear repulsion: 0.8819620178 au + UHF energy: -1.1162037767 au + ------------------------------------------------- + UHF HOMO a energy: -17.479952 eV + UHF LUMO a energy: 4.294258 eV + UHF HOMOa-LUMOa gap: 21.774210 eV + ------------------------------------------------- + UHF HOMO b energy: -17.479952 eV + UHF LUMO b energy: 4.294258 eV + UHF HOMOb-LUMOb gap : 21.774210 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + Dipole 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0.00000000 0.00000000 + 7 0.00000000 0.00000000 19.52872878 0.09258983 2.26508344 + 8 -0.35551679 -3.13122276 0.00000000 0.00000000 0.00000000 + 9 3.13122276 -0.35551679 0.00000000 0.00000000 0.00000000 + 10 -0.00000000 -0.00000000 -92.26606299 0.26180485 -1.45848347 + 11 -0.10256281 -0.90332448 0.00000000 0.00000000 0.00000000 + 12 0.90332448 -0.10256281 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 -3.24734027 -0.79137687 -0.70999323 + 14 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 -0.42301377 3.60277281 3.33888673 + 18 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 -1.13690182 2.51828151 5.18111791 + 20 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000 + 23 0.00000000 0.00000000 -7.64051097 2.77297276 2.96011447 + 24 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000 + 25 0.00000000 0.00000000 -19.36759410 1.31086234 2.63260285 + 26 -0.00185863 -0.01636996 0.00000000 0.00000000 0.00000000 + 27 0.00732087 -0.00083121 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173 + 29 -0.00083121 -0.00732087 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -0.21535053 -1.89670501 0.00000000 0.00000000 0.00000000 + 32 0.01636996 -0.00185863 0.00000000 0.00000000 0.00000000 + 33 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173 + 34 1.89670501 -0.21535053 0.00000000 0.00000000 0.00000000 + 35 0.00000000 0.00000000 27.03149542 -1.61073588 0.92328853 + 36 0.00000000 0.00000000 9.24508487 60.67896202 -65.73463271 + 37 0.00000000 0.00000000 60.21029979 -26.17855422 29.87302764 + 38 0.00000000 0.00000000 -5.74482964 -33.43369015 40.00686149 + 39 0.00000000 0.00000000 -0.93293547 -17.56404653 18.05633630 + 40 0.17864839 1.57345006 0.00000000 0.00000000 0.00000000 + 41 -1.57345006 0.17864839 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.00000000 19.52872878 -0.09258984 2.26508344 + 43 0.35551679 3.13122275 0.00000000 0.00000000 0.00000000 + 44 -3.13122275 0.35551679 0.00000000 0.00000000 0.00000000 + 45 -0.00000000 -0.00000000 -92.26606300 -0.26180483 -1.45848347 + 46 0.10256281 0.90332448 0.00000000 0.00000000 0.00000000 + 47 -0.90332448 0.10256281 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999322 + 49 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672 + 53 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 1.13690183 2.51828153 -5.18111790 + 55 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446 + 59 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 19.36759410 1.31086235 -2.63260284 + 61 0.00185863 0.01636997 0.00000000 0.00000000 0.00000000 + 62 -0.00732087 0.00083121 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173 + 64 0.00083121 0.00732087 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.21535053 1.89670501 0.00000000 0.00000000 0.00000000 + 67 -0.01636997 0.00185863 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173 + 69 -1.89670501 0.21535053 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 27.03149543 1.61073587 0.92328853 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.64237639 + 2 0.15781108 + 3 0.20171343 + 4 0.47049737 + 5 0.47049737 + 6 0.53851059 + 7 0.77045509 + 8 0.78401036 + 9 0.78401036 + 10 1.01983241 + 11 1.06247302 + 12 1.43114422 + 13 1.70661195 + 14 1.70661195 + 15 1.97259184 + 16 1.97259184 + 17 2.11416687 + 18 2.22015929 + 19 2.22015929 + 20 2.57986569 + 21 2.57986569 + 22 2.61572852 + 23 2.61572852 + 24 2.71380554 + 25 2.87848241 + 26 3.27531984 + 27 3.50458873 + 28 3.50458873 + 29 3.51532423 + 30 4.20259988 + 31 4.20259988 + 32 4.71341256 + 33 5.23862392 + 34 5.23862392 + 35 5.31372719 + 36 5.72278295 + 37 5.72278295 + 38 6.62912258 + 39 6.62912258 + 40 6.96809252 + 41 6.96809252 + 42 7.22227157 + 43 7.22227157 + 44 7.31919511 + 45 7.33169045 + 46 7.33169045 + 47 7.33419065 + 48 7.64989838 + 49 7.64989838 + 50 7.92776129 + 51 7.92776129 + 52 8.85184973 + 53 8.85184973 + 54 8.88697207 + 55 9.48338243 + 56 9.64920432 + 57 10.00332645 + 58 10.00332645 + 59 10.05552040 + 60 10.05552040 + 61 10.31673381 + 62 10.31673381 + 63 10.67965049 + 64 13.50780148 + 65 13.67271092 + 66 14.28241415 + 67 14.28241415 + 68 17.55421346 + 69 27.10016937 + 70 30.59684974 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.64237639 + 2 0.15781108 + 3 0.20171343 + 4 0.47049737 + 5 0.47049737 + 6 0.53851059 + 7 0.77045509 + 8 0.78401036 + 9 0.78401036 + 10 1.01983241 + 11 1.06247302 + 12 1.43114422 + 13 1.70661195 + 14 1.70661195 + 15 1.97259184 + 16 1.97259184 + 17 2.11416687 + 18 2.22015929 + 19 2.22015929 + 20 2.57986569 + 21 2.57986569 + 22 2.61572852 + 23 2.61572852 + 24 2.71380554 + 25 2.87848241 + 26 3.27531984 + 27 3.50458873 + 28 3.50458873 + 29 3.51532423 + 30 4.20259988 + 31 4.20259988 + 32 4.71341256 + 33 5.23862392 + 34 5.23862392 + 35 5.31372719 + 36 5.72278295 + 37 5.72278295 + 38 6.62912258 + 39 6.62912258 + 40 6.96809252 + 41 6.96809252 + 42 7.22227157 + 43 7.22227157 + 44 7.31919511 + 45 7.33169045 + 46 7.33169045 + 47 7.33419065 + 48 7.64989838 + 49 7.64989838 + 50 7.92776129 + 51 7.92776129 + 52 8.85184973 + 53 8.85184973 + 54 8.88697207 + 55 9.48338243 + 56 9.64920432 + 57 10.00332645 + 58 10.00332645 + 59 10.05552040 + 60 10.05552040 + 61 10.31673381 + 62 10.31673381 + 63 10.67965049 + 64 13.50780148 + 65 13.67271092 + 66 14.28241415 + 67 14.28241415 + 68 17.55421346 + 69 27.10016937 + 70 30.59684974 + + Total CPU time for UHF = 2.400 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.911 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.450456 | 12.257542 | + | 2 | 0.522247 | 14.211053 | + | 3 | 0.543562 | 14.791088 | + | 4 | 0.609284 | 16.579463 | + | 5 | 0.652861 | 17.765246 | + | 6 | 0.652861 | 17.765246 | + | 7 | 0.768281 | 20.905995 | + | 8 | 0.773998 | 21.061545 | + | 9 | 0.773998 | 21.061545 | + | 10 | 0.890879 | 24.242040 | + | 11 | 1.027109 | 27.949067 | + | 12 | 1.045111 | 28.438910 | + | 13 | 1.045111 | 28.438910 | + | 14 | 1.075394 | 29.262958 | + | 15 | 1.075394 | 29.262958 | + | 16 | 1.075509 | 29.266093 | + | 17 | 1.209240 | 32.905096 | + | 18 | 1.324509 | 36.041732 | + | 19 | 1.370764 | 37.300379 | + | 20 | 1.381329 | 37.587865 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.000001 0.000000 0.000000 + 3 0.000000 -0.000000 1.054003 1.110921 0.402570 + 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 0.000000 0.000000 0.000000 + 8 1.099986 0.223634 0.000000 1.259982 0.650149 + 9 -0.223634 1.099986 0.000000 1.259982 0.650149 + 10 -0.000000 -0.000000 0.719717 0.517993 0.307646 + 11 -0.000000 0.000000 0.000000 0.000000 0.000000 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 -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 -0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 -0.000000 0.000000 0.055723 0.003105 0.002859 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 12.257542 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.642170 + 1A -> 6A = -0.288912 + 1B -> 2B = -0.642170 + 1B -> 6B = 0.288912 + + ------------------------------------------------------------- + Excitation n. 2: 14.211053 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.694524 + 1A -> 10A = 0.107730 + 1B -> 3B = 0.694524 + 1B -> 10B = -0.107730 + + ------------------------------------------------------------- + Excitation n. 3: 14.791088 eV f = 0.4026 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.701735 + 1B -> 2B = -0.701735 + + ------------------------------------------------------------- + Excitation n. 4: 16.579463 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706645 + 1B -> 3B = -0.706645 + + ------------------------------------------------------------- + Excitation n. 5: 17.765246 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.700288 + 1B -> 4B = 0.701861 + + ------------------------------------------------------------- + Excitation n. 6: 17.765246 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.700288 + 1B -> 5B = 0.701861 + + ------------------------------------------------------------- + Excitation n. 7: 20.905995 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.295898 + 1A -> 6A = 0.630342 + 1A -> 12A = 0.121002 + 1B -> 2B = -0.295898 + 1B -> 6B = -0.630342 + 1B -> 12B = 0.121002 + + ------------------------------------------------------------- + Excitation n. 8: 21.061545 eV f = 0.6501 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.704021 + 1B -> 4B = -0.701454 + + ------------------------------------------------------------- + Excitation n. 9: 21.061545 eV f = 0.6501 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.704021 + 1B -> 5B = 0.701454 + + ------------------------------------------------------------- + Excitation n. 10: 24.242040 eV f = 0.3076 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.701143 + 1B -> 6B = 0.701143 + + ------------------------------------------------------------- + Excitation n. 11: 27.949067 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.699722 + 1B -> 7B = 0.699722 + + ------------------------------------------------------------- + Excitation n. 12: 28.438910 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.700553 + 1B -> 8B = 0.695015 + 1B -> 9B = -0.121934 + + ------------------------------------------------------------- + Excitation n. 13: 28.438910 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.700553 + 1B -> 8B = -0.121934 + 1B -> 9B = -0.695015 + + ------------------------------------------------------------- + Excitation n. 14: 29.262958 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.689539 + 1A -> 9A = 0.154004 + 1B -> 8B = -0.680292 + 1B -> 9B = 0.190748 + + ------------------------------------------------------------- + Excitation n. 15: 29.262958 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.154004 + 1A -> 9A = -0.689539 + 1B -> 8B = -0.190748 + 1B -> 9B = -0.680292 + + ------------------------------------------------------------- + Excitation n. 16: 29.266093 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701592 + 1B -> 7B = 0.701592 + + ------------------------------------------------------------- + Excitation n. 17: 32.905096 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.106027 + 1A -> 10A = 0.695768 + 1B -> 3B = -0.106027 + 1B -> 10B = -0.695768 + + ------------------------------------------------------------- + Excitation n. 18: 36.041732 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.701686 + 1B -> 10B = 0.701686 + + ------------------------------------------------------------- + Excitation n. 19: 37.300379 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.705009 + 1B -> 11B = -0.705009 + + ------------------------------------------------------------- + Excitation n. 20: 37.587865 eV f = 0.0029 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.706671 + 1B -> 11B = 0.706671 + +Thomas-Reiche-Kuhn sum rule = 2.013373 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.448 seconds + diff --git a/output/H2/CIS/h2_cis_quack_30.out b/output/H2/CIS/h2_cis_quack_30.out new file mode 100644 index 0000000..a1c5398 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_30.out @@ -0,0 +1,2615 @@ +210 significant shell pairs computed in 0.000099 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.669285 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 3.6849659446 + + ------------------ + Nuclear repulsion energy = 0.2713729286 + ------------------ + + 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 = 1.192 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9091181222 | -0.4839890478 | 1.000000 | + | 2 | -0.9410998300 | -0.4493673344 | 0.032600 | + | 3 | -0.9529794584 | -0.4577431729 | 0.038835 | + | 4 | -0.9686745098 | -0.4856427504 | 0.043134 | + | 5 | -0.9850025559 | -0.5221206669 | 0.038866 | + | 6 | -0.9963395794 | -0.5553354925 | 0.028457 | + | 7 | -1.0018627230 | -0.5789472756 | 0.017929 | + | 8 | -1.0039711605 | -0.5934666351 | 0.010348 | + | 9 | -1.0046680944 | -0.6017589476 | 0.005706 | + | 10 | -1.0048810170 | -0.6063260559 | 0.003076 | + | 11 | -1.0049434027 | -0.6087955722 | 0.001641 | + | 12 | -1.0049612827 | -0.6101178611 | 0.000871 | + | 13 | -1.0049663479 | -0.6108220519 | 0.000461 | + | 14 | -1.0049677740 | -0.6111959289 | 0.000244 | + | 15 | -1.0049681742 | -0.6113940869 | 0.000129 | + | 16 | -1.0049682863 | -0.6114990080 | 0.000068 | + | 17 | -1.0049683177 | -0.6115545302 | 0.000036 | + | 18 | -1.0049683265 | -0.6115839018 | 0.000019 | + | 19 | -1.0049683289 | -0.6115994367 | 0.000010 | + | 20 | -1.0049683296 | -0.6116076525 | 0.000005 | + | 21 | -1.0049683298 | -0.6116119971 | 0.000003 | + | 22 | -1.0049683299 | -0.6116142946 | 0.000001 | + | 23 | -1.0049683299 | -0.6116155094 | 0.000001 | + | 24 | -1.0049683299 | -0.6116161519 | 0.000000 | + | 25 | -1.0049683299 | -0.6116164916 | 0.000000 | + | 26 | -1.0049683299 | -0.6116166712 | 0.000000 | + | 27 | -1.0049683299 | -0.6116167662 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5557578600 au + One-electron a energy: -0.7778789300 au + One-electron b energy: -0.7778789300 au + Kinetic energy: 0.9716289300 au + Kinetic a energy: 0.4858144650 au + Kinetic b energy: 0.4858144650 au + Potential energy: -2.5273867901 au + Potential a energy: -1.2636933950 au + Potential b energy: -1.2636933950 au + ------------------------------------------------- + Two-electron energy: 0.2794166016 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2794166016 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8910333678 au + Hartree aa energy: 0.3058083831 au + Hartree ab energy: 0.2794166016 au + Hartree bb energy: 0.3058083831 au + Exchange energy: -0.6116167662 au + Exchange a energy: -0.3058083831 au + Exchange b energy: -0.3058083831 au + ------------------------------------------------- + Electronic energy: -1.2763412584 au + Nuclear repulsion: 0.2713729286 au + UHF energy: -1.0049683299 au + ------------------------------------------------- + UHF HOMO a energy: -13.563850 eV + UHF LUMO a energy: 1.604061 eV + UHF HOMOa-LUMOa gap: 15.167912 eV + ------------------------------------------------- + UHF HOMO b energy: -13.563850 eV + UHF LUMO b energy: 1.604061 eV + UHF HOMOb-LUMOb gap : 15.167912 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.133240 + (exact) : 0.000000 + : 0.887679 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 -0.000000 -0.000000 0.000000 + 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1.96671900 0.07203969 -0.22734031 + 29 -2.05571526 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -2.05024343 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -0.38204355 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 -1.42894352 1.96671900 0.07203969 -0.22734031 + 34 -0.17040029 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -3.34480158 4.08905655 0.03716194 -0.35974139 + 36 0.00000000 -1.08611390 4.30717921 54.36282456 -55.05447318 + 37 0.00000000 0.35109867 -0.90531425 -26.39057661 26.53777291 + 38 0.00000000 0.77063776 -2.73721054 -31.92907582 32.77163347 + 39 0.00000000 0.28013928 -1.26813848 -15.37234827 15.31406786 + 40 0.70703242 0.00000000 0.00000000 0.00000000 0.00000000 + 41 0.05876304 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 1.03806265 1.21612283 -0.05719838 -0.24849759 + 43 -4.40445576 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -0.36606412 0.00000000 0.00000000 0.00000000 0.00000000 + 45 0.00000000 -6.67095378 -6.36374153 0.15598424 0.87337298 + 46 0.37210813 0.00000000 0.00000000 0.00000000 0.00000000 + 47 0.03092673 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.50754944 0.54052207 -0.04799286 -0.16707531 + 49 0.00000000 -0.00836909 -0.13888267 3.52623213 -3.54177718 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00251291 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.00836909 -0.13888267 3.52623213 -3.54177718 + 53 0.00020885 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00361541 -0.43884892 3.55911374 -3.50064034 + 55 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.01101956 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586 + 59 -0.00091586 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 -0.10889715 0.48736563 3.23372092 -3.42626702 + 61 2.44222842 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.09077499 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105 + 64 1.09219775 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.07773485 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.20297904 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105 + 69 0.08957294 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 3.75123994 3.27974153 -0.03113521 -0.36050355 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49846231 + 2 0.05894817 + 3 0.24875010 + 4 0.34795886 + 5 0.44010205 + 6 0.44010205 + 7 0.51639448 + 8 0.60657137 + 9 0.60657137 + 10 0.85529094 + 11 1.14761426 + 12 1.24421392 + 13 1.63598094 + 14 1.82861587 + 15 1.82861587 + 16 1.90384628 + 17 1.90384628 + 18 1.92242635 + 19 1.92242635 + 20 2.04808249 + 21 2.04808249 + 22 2.04991079 + 23 2.13142671 + 24 2.13142671 + 25 2.20328958 + 26 2.37849268 + 27 2.37849268 + 28 2.98343027 + 29 3.05360672 + 30 3.15956548 + 31 4.38900444 + 32 4.40591825 + 33 4.40591825 + 34 4.52605282 + 35 4.52605282 + 36 4.76782360 + 37 5.99145859 + 38 5.99145859 + 39 6.03399975 + 40 6.04695749 + 41 6.04695749 + 42 6.05383318 + 43 6.05383318 + 44 6.08426295 + 45 6.08426295 + 46 6.09098328 + 47 6.09098328 + 48 6.17533722 + 49 6.17533722 + 50 6.45445432 + 51 8.04269538 + 52 8.04269538 + 53 8.10873366 + 54 8.10873366 + 55 8.17279520 + 56 8.17279520 + 57 8.18754652 + 58 8.35078569 + 59 8.35078569 + 60 8.92562117 + 61 9.62543551 + 62 9.69117664 + 63 9.69117664 + 64 9.70120614 + 65 9.76112163 + 66 9.76112163 + 67 9.84364985 + 68 9.96960399 + 69 22.39500541 + 70 23.09642188 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49846231 + 2 0.05894817 + 3 0.24875010 + 4 0.34795886 + 5 0.44010205 + 6 0.44010205 + 7 0.51639448 + 8 0.60657137 + 9 0.60657137 + 10 0.85529094 + 11 1.14761426 + 12 1.24421392 + 13 1.63598094 + 14 1.82861587 + 15 1.82861587 + 16 1.90384628 + 17 1.90384628 + 18 1.92242635 + 19 1.92242635 + 20 2.04808249 + 21 2.04808249 + 22 2.04991079 + 23 2.13142671 + 24 2.13142671 + 25 2.20328958 + 26 2.37849268 + 27 2.37849268 + 28 2.98343027 + 29 3.05360672 + 30 3.15956548 + 31 4.38900444 + 32 4.40591825 + 33 4.40591825 + 34 4.52605282 + 35 4.52605282 + 36 4.76782360 + 37 5.99145859 + 38 5.99145859 + 39 6.03399975 + 40 6.04695749 + 41 6.04695749 + 42 6.05383318 + 43 6.05383318 + 44 6.08426295 + 45 6.08426295 + 46 6.09098328 + 47 6.09098328 + 48 6.17533722 + 49 6.17533722 + 50 6.45445432 + 51 8.04269538 + 52 8.04269538 + 53 8.10873366 + 54 8.10873366 + 55 8.17279520 + 56 8.17279520 + 57 8.18754652 + 58 8.35078569 + 59 8.35078569 + 60 8.92562117 + 61 9.62543551 + 62 9.69117664 + 63 9.69117664 + 64 9.70120614 + 65 9.76112163 + 66 9.76112163 + 67 9.84364985 + 68 9.96960399 + 69 22.39500541 + 70 23.09642188 + + Total CPU time for UHF = 2.227 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.292 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.300686 | 8.182094 | + | 2 | 0.329183 | 8.957514 | + | 3 | 0.457490 | 12.448931 | + | 4 | 0.479053 | 13.035690 | + | 5 | 0.562833 | 15.315470 | + | 6 | 0.562833 | 15.315470 | + | 7 | 0.606568 | 16.505543 | + | 8 | 0.606568 | 16.505543 | + | 9 | 0.624341 | 16.989182 | + | 10 | 0.625786 | 17.028516 | + | 11 | 0.674774 | 18.361529 | + | 12 | 0.704887 | 19.180945 | + | 13 | 0.830251 | 22.592273 | + | 14 | 0.830251 | 22.592273 | + | 15 | 0.842180 | 22.916879 | + | 16 | 0.842180 | 22.916879 | + | 17 | 1.053322 | 28.662362 | + | 18 | 1.066262 | 29.014479 | + | 19 | 1.252180 | 34.073540 | + | 20 | 1.259115 | 34.262257 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.179404 1.390994 0.305261 + 3 -0.000000 -0.000000 0.424958 0.180590 0.055079 + 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 0.923897 0.972185 -0.000000 1.798730 0.727367 + 8 0.972185 -0.923897 -0.000000 1.798730 0.727367 + 9 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 10 -0.000000 -0.000000 -0.379996 0.144397 0.060241 + 11 0.000000 0.000000 -0.668428 0.446797 0.200991 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.124314 -0.006218 0.000000 0.015493 0.008575 + 14 0.006218 0.124314 -0.000000 0.015493 0.008575 + 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 0.185034 0.034238 0.024337 + 19 0.000000 -0.000000 -0.054657 0.002987 0.002494 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.182094 eV f = 0.0000 = 0.2977 + ------------------------------------------------------------- + 1A -> 2A = 0.688955 + 1A -> 4A = -0.131982 + 1B -> 2B = -0.688955 + 1B -> 4B = -0.131982 + + ------------------------------------------------------------- + Excitation n. 2: 8.957514 eV f = 0.3053 = 0.1517 + ------------------------------------------------------------- + 1A -> 2A = -0.688890 + 1A -> 4A = 0.100795 + 1B -> 2B = -0.688890 + 1B -> 4B = -0.100795 + + ------------------------------------------------------------- + Excitation n. 3: 12.448931 eV f = 0.0551 = 1.1431 + ------------------------------------------------------------- + 1A -> 3A = -0.693512 + 1B -> 3B = -0.693512 + + ------------------------------------------------------------- + Excitation n. 4: 13.035690 eV f = 0.0000 = 0.9807 + ------------------------------------------------------------- + 1A -> 3A = 0.698320 + 1B -> 3B = -0.698320 + + ------------------------------------------------------------- + Excitation n. 5: 15.315470 eV f = 0.0000 = 1.2249 + ------------------------------------------------------------- + 1A -> 5A = -0.687080 + 1A -> 8A = 0.156372 + 1B -> 5B = 0.633088 + 1B -> 6B = -0.270114 + 1B -> 8B = 0.102332 + 1B -> 9B = 0.120379 + + ------------------------------------------------------------- + Excitation n. 6: 15.315470 eV f = 0.0000 = 1.2249 + ------------------------------------------------------------- + 1A -> 6A = -0.687080 + 1A -> 9A = -0.156372 + 1B -> 5B = -0.270114 + 1B -> 6B = -0.633088 + 1B -> 8B = -0.120379 + 1B -> 9B = 0.102332 + + ------------------------------------------------------------- + Excitation n. 7: 16.505543 eV f = 0.7274 = 0.8079 + ------------------------------------------------------------- + 1A -> 5A = 0.675056 + 1A -> 8A = -0.200816 + 1B -> 5B = 0.654331 + 1B -> 6B = -0.175062 + 1B -> 8B = 0.150391 + 1B -> 9B = 0.133079 + + ------------------------------------------------------------- + Excitation n. 8: 16.505543 eV f = 0.7274 = 0.8079 + ------------------------------------------------------------- + 1A -> 6A = -0.675056 + 1A -> 9A = -0.200816 + 1B -> 5B = 0.175062 + 1B -> 6B = 0.654331 + 1B -> 8B = 0.133079 + 1B -> 9B = -0.150391 + + ------------------------------------------------------------- + Excitation n. 9: 16.989182 eV f = 0.0000 = 0.9729 + ------------------------------------------------------------- + 1A -> 2A = -0.135349 + 1A -> 4A = -0.684106 + 1B -> 2B = 0.135349 + 1B -> 4B = -0.684106 + + ------------------------------------------------------------- + Excitation n. 10: 17.028516 eV f = 0.0602 = 0.8964 + ------------------------------------------------------------- + 1A -> 2A = 0.121088 + 1A -> 4A = 0.642619 + 1A -> 7A = 0.255119 + 1B -> 2B = 0.121088 + 1B -> 4B = -0.642619 + 1B -> 7B = -0.255119 + + ------------------------------------------------------------- + Excitation n. 11: 18.361529 eV f = 0.2010 = 1.1175 + ------------------------------------------------------------- + 1A -> 4A = -0.272347 + 1A -> 7A = 0.634979 + 1A -> 10A = 0.122087 + 1B -> 4B = 0.272347 + 1B -> 7B = -0.634979 + 1B -> 10B = -0.122087 + + ------------------------------------------------------------- + Excitation n. 12: 19.180945 eV f = 0.0000 = 0.6853 + ------------------------------------------------------------- + 1A -> 7A = -0.684787 + 1A -> 10A = -0.133762 + 1B -> 7B = -0.684787 + 1B -> 10B = -0.133762 + + ------------------------------------------------------------- + Excitation n. 13: 22.592273 eV f = 0.0086 = 1.1903 + ------------------------------------------------------------- + 1A -> 5A = -0.118495 + 1A -> 6A = 0.163295 + 1A -> 8A = -0.441999 + 1A -> 9A = -0.512534 + 1B -> 5B = -0.166585 + 1B -> 6B = -0.113824 + 1B -> 8B = 0.670507 + + ------------------------------------------------------------- + Excitation n. 14: 22.592273 eV f = 0.0086 = 1.1903 + ------------------------------------------------------------- + 1A -> 5A = -0.163295 + 1A -> 6A = -0.118495 + 1A -> 8A = -0.512534 + 1A -> 9A = 0.441999 + 1B -> 5B = -0.113824 + 1B -> 6B = 0.166585 + 1B -> 9B = 0.670507 + + ------------------------------------------------------------- + Excitation n. 15: 22.916879 eV f = 0.0000 = 0.7764 + ------------------------------------------------------------- + 1A -> 5A = -0.143248 + 1A -> 8A = -0.644655 + 1A -> 9A = -0.241494 + 1B -> 5B = 0.157732 + 1B -> 8B = -0.643227 + 1B -> 9B = -0.245272 + + ------------------------------------------------------------- + Excitation n. 16: 22.916879 eV f = 0.0000 = 0.7764 + ------------------------------------------------------------- + 1A -> 6A = 0.143248 + 1A -> 8A = 0.241494 + 1A -> 9A = -0.644655 + 1B -> 6B = 0.157732 + 1B -> 8B = -0.245272 + 1B -> 9B = 0.643227 + + ------------------------------------------------------------- + Excitation n. 17: 28.662362 eV f = 0.0000 = 1.2772 + ------------------------------------------------------------- + 1A -> 7A = -0.126210 + 1A -> 10A = 0.685914 + 1B -> 7B = -0.126210 + 1B -> 10B = 0.685914 + + ------------------------------------------------------------- + Excitation n. 18: 29.014479 eV f = 0.0243 = 0.7221 + ------------------------------------------------------------- + 1A -> 7A = 0.116671 + 1A -> 10A = -0.687930 + 1B -> 7B = -0.116671 + 1B -> 10B = 0.687930 + + ------------------------------------------------------------- + Excitation n. 19: 34.073540 eV f = 0.0025 = 1.0724 + ------------------------------------------------------------- + 1A -> 11A = -0.691808 + 1B -> 11B = -0.691808 + + ------------------------------------------------------------- + Excitation n. 20: 34.262257 eV f = 0.0000 = 0.9821 + ------------------------------------------------------------- + 1A -> 11A = 0.683486 + 1A -> 12A = -0.148254 + 1B -> 11B = -0.683486 + 1B -> 12B = -0.148254 + +Thomas-Reiche-Kuhn sum rule = 2.120288 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.718 seconds + diff --git a/output/H2/CIS/h2_cis_quack_31.out b/output/H2/CIS/h2_cis_quack_31.out new file mode 100644 index 0000000..c8efc62 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_31.out @@ -0,0 +1,2604 @@ +210 significant shell pairs computed in 0.000094 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.584044 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 3.7794522509 + + ------------------ + Nuclear repulsion energy = 0.2645886053 + ------------------ + + 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 = 1.173 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.9032062011 | -0.4777538339 | 1.000000 | + | 2 | -0.9353804096 | -0.4450966869 | 0.034323 | + | 3 | -0.9490876641 | -0.4563026301 | 0.041959 | + | 4 | -0.9674323926 | -0.4885023928 | 0.045783 | + | 5 | -0.9854411130 | -0.5284638077 | 0.039382 | + | 6 | -0.9967745983 | -0.5624169250 | 0.027193 | + | 7 | -1.0017328602 | -0.5849843503 | 0.016229 | + | 8 | -1.0034518958 | -0.5981388579 | 0.008954 | + | 9 | -1.0039758967 | -0.6053476717 | 0.004756 | + | 10 | -1.0041252870 | -0.6091857626 | 0.002482 | + | 11 | -1.0041664474 | -0.6112000373 | 0.001286 | + | 12 | -1.0041775920 | -0.6122490763 | 0.000664 | + | 13 | -1.0041805827 | -0.6127930875 | 0.000342 | + | 14 | -1.0041813816 | -0.6130745131 | 0.000176 | + | 15 | -1.0041815945 | -0.6132198937 | 0.000091 | + | 16 | -1.0041816512 | -0.6132949339 | 0.000047 | + | 17 | -1.0041816663 | -0.6133336484 | 0.000024 | + | 18 | -1.0041816703 | -0.6133536163 | 0.000012 | + | 19 | -1.0041816713 | -0.6133639135 | 0.000006 | + | 20 | -1.0041816716 | -0.6133692232 | 0.000003 | + | 21 | -1.0041816717 | -0.6133719609 | 0.000002 | + | 22 | -1.0041816717 | -0.6133733724 | 0.000001 | + | 23 | -1.0041816717 | -0.6133741002 | 0.000000 | + | 24 | -1.0041816717 | -0.6133744755 | 0.000000 | + | 25 | -1.0041816717 | -0.6133746689 | 0.000000 | + | 26 | -1.0041816717 | -0.6133747687 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5401597592 au + One-electron a energy: -0.7700798796 au + One-electron b energy: -0.7700798796 au + Kinetic energy: 0.9752856947 au + Kinetic a energy: 0.4876428474 au + Kinetic b energy: 0.4876428474 au + Potential energy: -2.5154454539 au + Potential a energy: -1.2577227269 au + Potential b energy: -1.2577227269 au + ------------------------------------------------- + Two-electron energy: 0.2713894821 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2713894821 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8847642508 au + Hartree aa energy: 0.3066873843 au + Hartree ab energy: 0.2713894821 au + Hartree bb energy: 0.3066873843 au + Exchange energy: -0.6133747687 au + Exchange a energy: -0.3066873843 au + Exchange b energy: -0.3066873843 au + ------------------------------------------------- + Electronic energy: -1.2687702771 au + Nuclear repulsion: 0.2645886053 au + UHF energy: -1.0041816717 au + ------------------------------------------------- + UHF HOMO a energy: -13.570056 eV + UHF LUMO a energy: 1.581073 eV + UHF HOMOa-LUMOa gap: 15.151129 eV + ------------------------------------------------- + UHF HOMO b energy: -13.570056 eV + UHF LUMO b energy: 1.581073 eV + UHF HOMOb-LUMOb gap : 15.151129 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.147507 + (exact) : 0.000000 + : 0.902946 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 -0.000000 -0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + 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0.00000000 0.00000000 + 48 0.00000000 -0.46327130 0.60079035 -0.04999045 -0.15949085 + 49 0.00000000 -0.02400869 -0.11932217 3.51354959 -3.54320177 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00065372 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.02400869 -0.11932217 3.51354959 -3.54320177 + 53 0.00626778 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.06846899 -0.36694876 3.55045423 -3.51175130 + 55 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00152855 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.11097416 0.14515417 3.27914298 -3.37717182 + 59 -0.01465552 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.16979898 0.37312844 3.23459253 -3.39713817 + 61 -0.25190604 0.00000000 0.00000000 0.00000000 0.00000000 + 62 1.08012856 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374 + 64 -0.11265581 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.11188164 0.00000000 0.00000000 0.00000000 0.00000000 + 67 2.41524089 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374 + 69 1.07270593 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -3.43059830 3.52348807 -0.07039255 -0.32665069 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49869037 + 2 0.05810336 + 3 0.24943892 + 4 0.34837443 + 5 0.44154220 + 6 0.44154220 + 7 0.50842993 + 8 0.60208958 + 9 0.60208958 + 10 0.84629270 + 11 1.14483464 + 12 1.24375713 + 13 1.65567253 + 14 1.82616799 + 15 1.82616799 + 16 1.90087854 + 17 1.90087854 + 18 1.93977106 + 19 1.93977106 + 20 2.03109610 + 21 2.05283703 + 22 2.05283703 + 23 2.12662364 + 24 2.12662364 + 25 2.17322779 + 26 2.34871841 + 27 2.34871841 + 28 2.92995049 + 29 3.05902145 + 30 3.15413640 + 31 4.35409686 + 32 4.41113127 + 33 4.41113127 + 34 4.52174332 + 35 4.52174332 + 36 4.78382124 + 37 6.01092070 + 38 6.01092070 + 39 6.03836085 + 40 6.05033957 + 41 6.05033957 + 42 6.05388288 + 43 6.05388288 + 44 6.08448467 + 45 6.08448467 + 46 6.08781343 + 47 6.08781343 + 48 6.14816049 + 49 6.14816049 + 50 6.36047229 + 51 8.04494429 + 52 8.04494429 + 53 8.11133610 + 54 8.11133610 + 55 8.14761211 + 56 8.17012268 + 57 8.17012268 + 58 8.32556302 + 59 8.32556302 + 60 8.85830315 + 61 9.62236572 + 62 9.69063079 + 63 9.69063079 + 64 9.70092516 + 65 9.76069294 + 66 9.76069294 + 67 9.80114100 + 68 9.96781824 + 69 22.30823842 + 70 23.08621246 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49869037 + 2 0.05810336 + 3 0.24943892 + 4 0.34837443 + 5 0.44154220 + 6 0.44154220 + 7 0.50842993 + 8 0.60208958 + 9 0.60208958 + 10 0.84629270 + 11 1.14483464 + 12 1.24375713 + 13 1.65567253 + 14 1.82616799 + 15 1.82616799 + 16 1.90087854 + 17 1.90087854 + 18 1.93977106 + 19 1.93977106 + 20 2.03109610 + 21 2.05283703 + 22 2.05283703 + 23 2.12662364 + 24 2.12662364 + 25 2.17322779 + 26 2.34871841 + 27 2.34871841 + 28 2.92995049 + 29 3.05902145 + 30 3.15413640 + 31 4.35409686 + 32 4.41113127 + 33 4.41113127 + 34 4.52174332 + 35 4.52174332 + 36 4.78382124 + 37 6.01092070 + 38 6.01092070 + 39 6.03836085 + 40 6.05033957 + 41 6.05033957 + 42 6.05388288 + 43 6.05388288 + 44 6.08448467 + 45 6.08448467 + 46 6.08781343 + 47 6.08781343 + 48 6.14816049 + 49 6.14816049 + 50 6.36047229 + 51 8.04494429 + 52 8.04494429 + 53 8.11133610 + 54 8.11133610 + 55 8.14761211 + 56 8.17012268 + 57 8.17012268 + 58 8.32556302 + 59 8.32556302 + 60 8.85830315 + 61 9.62236572 + 62 9.69063079 + 63 9.69063079 + 64 9.70092516 + 65 9.76069294 + 66 9.76069294 + 67 9.80114100 + 68 9.96781824 + 69 22.30823842 + 70 23.08621246 + + Total CPU time for UHF = 2.117 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.462 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.305481 | 8.312548 | + | 2 | 0.330333 | 8.988813 | + | 3 | 0.458731 | 12.482700 | + | 4 | 0.478942 | 13.032688 | + | 5 | 0.565341 | 15.383726 | + | 6 | 0.565341 | 15.383726 | + | 7 | 0.606069 | 16.491966 | + | 8 | 0.606069 | 16.491966 | + | 9 | 0.627172 | 17.066219 | + | 10 | 0.628235 | 17.095136 | + | 11 | 0.669965 | 18.230682 | + | 12 | 0.697530 | 18.980746 | + | 13 | 0.831430 | 22.624359 | + | 14 | 0.831430 | 22.624359 | + | 15 | 0.842112 | 22.915026 | + | 16 | 0.842112 | 22.915026 | + | 17 | 1.046754 | 28.483625 | + | 18 | 1.058882 | 28.813659 | + | 19 | 1.250406 | 34.025268 | + | 20 | 1.256608 | 34.194057 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.142001 1.304167 0.287206 + 3 -0.000000 0.000000 0.442928 0.196185 0.059997 + 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 1.336097 0.110066 -0.000000 1.797271 0.726180 + 8 -0.110066 1.336097 0.000000 1.797271 0.726180 + 9 -0.000000 -0.000000 0.433014 0.187501 0.078397 + 10 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.659987 0.435582 0.194550 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 0.113653 0.041124 -0.000000 0.014608 0.008097 + 14 -0.041124 0.113653 -0.000000 0.014608 0.008097 + 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 -0.191963 0.036850 0.026013 + 19 0.000000 -0.000000 0.052013 0.002705 0.002255 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.312548 eV f = 0.0000 = 0.2761 + ------------------------------------------------------------- + 1A -> 2A = -0.689767 + 1A -> 4A = -0.125572 + 1B -> 2B = -0.689767 + 1B -> 4B = 0.125572 + + ------------------------------------------------------------- + Excitation n. 2: 8.988813 eV f = 0.2872 = 0.1579 + ------------------------------------------------------------- + 1A -> 2A = 0.689655 + 1B -> 2B = -0.689655 + + ------------------------------------------------------------- + Excitation n. 3: 12.482700 eV f = 0.0600 = 1.1222 + ------------------------------------------------------------- + 1A -> 3A = -0.694208 + 1B -> 3B = 0.694208 + + ------------------------------------------------------------- + Excitation n. 4: 13.032688 eV f = 0.0000 = 0.9859 + ------------------------------------------------------------- + 1A -> 3A = 0.698911 + 1B -> 3B = 0.698911 + + ------------------------------------------------------------- + Excitation n. 5: 15.383726 eV f = 0.0000 = 1.2006 + ------------------------------------------------------------- + 1A -> 5A = 0.686177 + 1A -> 8A = 0.160001 + 1B -> 5B = -0.686890 + 1B -> 9B = -0.141585 + + ------------------------------------------------------------- + Excitation n. 6: 15.383726 eV f = 0.0000 = 1.2006 + ------------------------------------------------------------- + 1A -> 6A = 0.686177 + 1A -> 9A = 0.160001 + 1B -> 6B = 0.686890 + 1B -> 8B = 0.141585 + + ------------------------------------------------------------- + Excitation n. 7: 16.491966 eV f = 0.7262 = 0.8297 + ------------------------------------------------------------- + 1A -> 5A = -0.674650 + 1A -> 8A = -0.200972 + 1B -> 5B = -0.675833 + 1B -> 8B = -0.106735 + 1B -> 9B = -0.175495 + + ------------------------------------------------------------- + Excitation n. 8: 16.491966 eV f = 0.7262 = 0.8297 + ------------------------------------------------------------- + 1A -> 6A = 0.674650 + 1A -> 9A = 0.200972 + 1B -> 6B = -0.675833 + 1B -> 8B = -0.175495 + 1B -> 9B = 0.106735 + + ------------------------------------------------------------- + Excitation n. 9: 17.066219 eV f = 0.0784 = 0.9391 + ------------------------------------------------------------- + 1A -> 2A = -0.124568 + 1A -> 4A = 0.620098 + 1A -> 7A = 0.301956 + 1B -> 2B = 0.124568 + 1B -> 4B = 0.620098 + 1B -> 7B = -0.301956 + + ------------------------------------------------------------- + Excitation n. 10: 17.095136 eV f = 0.0000 = 0.9644 + ------------------------------------------------------------- + 1A -> 2A = 0.131290 + 1A -> 4A = -0.683704 + 1A -> 7A = -0.101849 + 1B -> 2B = 0.131290 + 1B -> 4B = 0.683704 + 1B -> 7B = -0.101849 + + ------------------------------------------------------------- + Excitation n. 11: 18.230682 eV f = 0.1945 = 1.0673 + ------------------------------------------------------------- + 1A -> 4A = -0.320664 + 1A -> 7A = 0.612836 + 1A -> 10A = -0.122907 + 1B -> 4B = -0.320664 + 1B -> 7B = -0.612836 + 1B -> 10B = 0.122907 + + ------------------------------------------------------------- + Excitation n. 12: 18.980746 eV f = 0.0000 = 0.7029 + ------------------------------------------------------------- + 1A -> 4A = -0.104804 + 1A -> 7A = 0.681687 + 1A -> 10A = -0.136335 + 1B -> 4B = 0.104804 + 1B -> 7B = 0.681687 + 1B -> 10B = -0.136335 + + ------------------------------------------------------------- + Excitation n. 13: 22.624359 eV f = 0.0081 = 1.1686 + ------------------------------------------------------------- + 1A -> 5A = 0.195449 + 1A -> 8A = -0.674369 + 1B -> 5B = 0.198169 + 1B -> 8B = -0.489885 + 1B -> 9B = -0.465039 + + ------------------------------------------------------------- + Excitation n. 14: 22.624359 eV f = 0.0081 = 1.1686 + ------------------------------------------------------------- + 1A -> 6A = -0.195449 + 1A -> 9A = 0.674369 + 1B -> 6B = 0.198169 + 1B -> 8B = -0.465039 + 1B -> 9B = 0.489885 + + ------------------------------------------------------------- + Excitation n. 15: 22.915026 eV f = 0.0000 = 0.8007 + ------------------------------------------------------------- + 1A -> 5A = -0.161981 + 1A -> 8A = 0.684293 + 1B -> 5B = 0.163129 + 1B -> 8B = -0.424445 + 1B -> 9B = -0.540181 + + ------------------------------------------------------------- + Excitation n. 16: 22.915026 eV f = 0.0000 = 0.8007 + ------------------------------------------------------------- + 1A -> 6A = -0.161981 + 1A -> 9A = 0.684293 + 1B -> 6B = -0.163129 + 1B -> 8B = 0.540181 + 1B -> 9B = -0.424445 + + ------------------------------------------------------------- + Excitation n. 17: 28.483625 eV f = 0.0000 = 1.2559 + ------------------------------------------------------------- + 1A -> 7A = -0.128517 + 1A -> 10A = -0.685545 + 1B -> 7B = -0.128517 + 1B -> 10B = -0.685545 + + ------------------------------------------------------------- + Excitation n. 18: 28.813659 eV f = 0.0260 = 0.7426 + ------------------------------------------------------------- + 1A -> 7A = 0.119808 + 1A -> 10A = 0.687474 + 1B -> 7B = -0.119808 + 1B -> 10B = -0.687474 + + ------------------------------------------------------------- + Excitation n. 19: 34.025268 eV f = 0.0023 = 1.0672 + ------------------------------------------------------------- + 1A -> 11A = -0.690881 + 1B -> 11B = -0.690881 + + ------------------------------------------------------------- + Excitation n. 20: 34.194057 eV f = 0.0000 = 0.9779 + ------------------------------------------------------------- + 1A -> 11A = 0.683080 + 1A -> 12A = -0.149972 + 1B -> 11B = -0.683080 + 1B -> 12B = -0.149972 + +Thomas-Reiche-Kuhn sum rule = 2.116972 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.760 seconds + diff --git a/output/H2/CIS/h2_cis_quack_32.out b/output/H2/CIS/h2_cis_quack_32.out new file mode 100644 index 0000000..ae5355a --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_32.out @@ -0,0 +1,2619 @@ +210 significant shell pairs computed in 0.000126 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.590537 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 3.8739385572 + + ------------------ + Nuclear repulsion energy = 0.2581352247 + ------------------ + + 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 = 1.199 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8974825449 | -0.4718283018 | 1.000000 | + | 2 | -0.9299468977 | -0.4411047732 | 0.036045 | + | 3 | -0.9456603790 | -0.4553298522 | 0.045047 | + | 4 | -0.9667651371 | -0.4919507862 | 0.048095 | + | 5 | -0.9861802895 | -0.5349340970 | 0.039371 | + | 6 | -0.9972331659 | -0.5689914558 | 0.025667 | + | 7 | -1.0015968155 | -0.5902568705 | 0.014568 | + | 8 | -1.0029822436 | -0.6020812132 | 0.007717 | + | 9 | -1.0033749028 | -0.6083320732 | 0.003963 | + | 10 | -1.0034800960 | -0.6115622142 | 0.002009 | + | 11 | -1.0035075067 | -0.6132126288 | 0.001013 | + | 12 | -1.0035145519 | -0.6140507465 | 0.000510 | + | 13 | -1.0035163503 | -0.6144748778 | 0.000256 | + | 14 | -1.0035168078 | -0.6146890724 | 0.000129 | + | 15 | -1.0035169240 | -0.6147971139 | 0.000065 | + | 16 | -1.0035169535 | -0.6148515715 | 0.000033 | + | 17 | -1.0035169610 | -0.6148790086 | 0.000016 | + | 18 | -1.0035169629 | -0.6148928286 | 0.000008 | + | 19 | -1.0035169633 | -0.6148997885 | 0.000004 | + | 20 | -1.0035169635 | -0.6149032933 | 0.000002 | + | 21 | -1.0035169635 | -0.6149050581 | 0.000001 | + | 22 | -1.0035169635 | -0.6149059467 | 0.000001 | + | 23 | -1.0035169635 | -0.6149063942 | 0.000000 | + | 24 | -1.0035169635 | -0.6149066194 | 0.000000 | + | 25 | -1.0035169635 | -0.6149067329 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5255362934 au + One-electron a energy: -0.7627681467 au + One-electron b energy: -0.7627681467 au + Kinetic energy: 0.9784859673 au + Kinetic a energy: 0.4892429836 au + Kinetic b energy: 0.4892429836 au + Potential energy: -2.5040222606 au + Potential a energy: -1.2520111303 au + Potential b energy: -1.2520111303 au + ------------------------------------------------- + Two-electron energy: 0.2638841052 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2638841052 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8787908380 au + Hartree aa energy: 0.3074533664 au + Hartree ab energy: 0.2638841052 au + Hartree bb energy: 0.3074533664 au + Exchange energy: -0.6149067329 au + Exchange a energy: -0.3074533664 au + Exchange b energy: -0.3074533664 au + ------------------------------------------------- + Electronic energy: -1.2616521882 au + Nuclear repulsion: 0.2581352247 au + UHF energy: -1.0035169635 au + ------------------------------------------------- + UHF HOMO a energy: -13.575326 eV + UHF LUMO a energy: 1.559178 eV + UHF HOMOa-LUMOa gap: 15.134504 eV + ------------------------------------------------- + UHF HOMO b energy: -13.575326 eV + UHF LUMO b energy: 1.559178 eV + UHF HOMOb-LUMOb gap : 15.134504 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.159747 + (exact) : 0.000000 + : 0.916127 + ------------------------------------------------- + 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 0.08045931 0.74479779 0.03794722 -0.01245768 0.00000000 + 2 -0.00739701 0.02163062 0.02103697 0.35980321 0.00000000 + 3 -0.02215798 -0.77836779 -0.34469899 -2.98564742 0.00000000 + 4 -0.01335335 0.96838399 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0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.28080013 0.11953936 3.45647932 -3.58972995 + 53 0.01258089 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.34772148 0.30130103 3.49416747 -3.56965402 + 55 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00324791 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664 + 59 -0.01569191 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 -0.54838357 -0.28262293 3.19514167 -3.41417618 + 61 0.93785606 -0.00000000 0.00000000 0.00000000 0.00000000 + 62 2.02639111 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565 + 64 0.41942198 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.41975538 0.00000000 0.00000000 0.00000000 0.00000000 + 67 4.53114827 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565 + 69 2.02800190 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 3.13443736 -4.20591293 -0.09224918 -0.28682271 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49888402 + 2 0.05729874 + 3 0.25009750 + 4 0.34890240 + 5 0.44306076 + 6 0.44306076 + 7 0.50088989 + 8 0.59777341 + 9 0.59777341 + 10 0.83724403 + 11 1.14144176 + 12 1.24298779 + 13 1.68481851 + 14 1.82317002 + 15 1.82317002 + 16 1.89784260 + 17 1.89784260 + 18 1.95825611 + 19 1.95825611 + 20 2.01290600 + 21 2.05673394 + 22 2.05673394 + 23 2.12274684 + 24 2.12274684 + 25 2.14404477 + 26 2.32086682 + 27 2.32086682 + 28 2.87601771 + 29 3.06611281 + 30 3.15241469 + 31 4.33136461 + 32 4.41624669 + 33 4.41624669 + 34 4.51694126 + 35 4.51694126 + 36 4.79270327 + 37 6.02637585 + 38 6.02637585 + 39 6.03974054 + 40 6.05222493 + 41 6.05222493 + 42 6.05393791 + 43 6.05393791 + 44 6.08470043 + 45 6.08470043 + 46 6.08619199 + 47 6.08619199 + 48 6.12816644 + 49 6.12816644 + 50 6.28668075 + 51 8.04985854 + 52 8.04985854 + 53 8.11351222 + 54 8.11351222 + 55 8.11368398 + 56 8.16805620 + 57 8.16805620 + 58 8.30227252 + 59 8.30227252 + 60 8.79417835 + 61 9.62002029 + 62 9.69130415 + 63 9.69130415 + 64 9.69836502 + 65 9.75958795 + 66 9.75958795 + 67 9.76574670 + 68 9.96450271 + 69 22.24280224 + 70 23.07151575 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49888402 + 2 0.05729874 + 3 0.25009750 + 4 0.34890240 + 5 0.44306076 + 6 0.44306076 + 7 0.50088989 + 8 0.59777341 + 9 0.59777341 + 10 0.83724403 + 11 1.14144176 + 12 1.24298779 + 13 1.68481851 + 14 1.82317002 + 15 1.82317002 + 16 1.89784260 + 17 1.89784260 + 18 1.95825611 + 19 1.95825611 + 20 2.01290600 + 21 2.05673394 + 22 2.05673394 + 23 2.12274684 + 24 2.12274684 + 25 2.14404477 + 26 2.32086682 + 27 2.32086682 + 28 2.87601771 + 29 3.06611281 + 30 3.15241469 + 31 4.33136461 + 32 4.41624669 + 33 4.41624669 + 34 4.51694126 + 35 4.51694126 + 36 4.79270327 + 37 6.02637585 + 38 6.02637585 + 39 6.03974054 + 40 6.05222493 + 41 6.05222493 + 42 6.05393791 + 43 6.05393791 + 44 6.08470043 + 45 6.08470043 + 46 6.08619199 + 47 6.08619199 + 48 6.12816644 + 49 6.12816644 + 50 6.28668075 + 51 8.04985854 + 52 8.04985854 + 53 8.11351222 + 54 8.11351222 + 55 8.11368398 + 56 8.16805620 + 57 8.16805620 + 58 8.30227252 + 59 8.30227252 + 60 8.79417835 + 61 9.62002029 + 62 9.69130415 + 63 9.69130415 + 64 9.69836502 + 65 9.75958795 + 66 9.75958795 + 67 9.76574670 + 68 9.96450271 + 69 22.24280224 + 70 23.07151575 + + Total CPU time for UHF = 2.096 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.439 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.309964 | 8.434538 | + | 2 | 0.331628 | 9.024054 | + | 3 | 0.459945 | 12.515733 | + | 4 | 0.478889 | 13.031231 | + | 5 | 0.567737 | 15.448901 | + | 6 | 0.567737 | 15.448901 | + | 7 | 0.605645 | 16.480437 | + | 8 | 0.605645 | 16.480437 | + | 9 | 0.628195 | 17.094045 | + | 10 | 0.632013 | 17.197943 | + | 11 | 0.665876 | 18.119400 | + | 12 | 0.690563 | 18.791166 | + | 13 | 0.832734 | 22.659845 | + | 14 | 0.832734 | 22.659845 | + | 15 | 0.842270 | 22.919323 | + | 16 | 0.842270 | 22.919323 | + | 17 | 1.040093 | 28.302369 | + | 18 | 1.051468 | 28.611895 | + | 19 | 1.248085 | 33.962118 | + | 20 | 1.253727 | 34.115639 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.105938 1.223099 0.270409 + 3 0.000000 0.000000 -0.458296 0.210036 0.064403 + 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 0.861161 -1.026927 0.000000 1.796178 0.725231 + 8 -1.026927 -0.861161 0.000000 1.796178 0.725231 + 9 0.000000 -0.000000 -0.499091 0.249092 0.104319 + 10 0.000000 -0.000000 0.000000 0.000000 0.000000 + 11 -0.000000 -0.000000 -0.636832 0.405555 0.180033 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.113721 -0.025248 -0.000000 0.013570 0.007533 + 14 -0.025248 0.113721 0.000000 0.013570 0.007533 + 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 -0.198700 0.039482 0.027676 + 19 0.000000 0.000000 -0.049004 0.002401 0.001998 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.434538 eV f = 0.0000 = 0.2588 + ------------------------------------------------------------- + 1A -> 2A = 0.690465 + 1A -> 4A = -0.119336 + 1B -> 2B = -0.690465 + 1B -> 4B = 0.119336 + + ------------------------------------------------------------- + Excitation n. 2: 9.024054 eV f = 0.2704 = 0.1640 + ------------------------------------------------------------- + 1A -> 2A = -0.690359 + 1B -> 2B = -0.690359 + + ------------------------------------------------------------- + Excitation n. 3: 12.515733 eV f = 0.0644 = 1.1039 + ------------------------------------------------------------- + 1A -> 3A = -0.694769 + 1B -> 3B = 0.694769 + + ------------------------------------------------------------- + Excitation n. 4: 13.031231 eV f = 0.0000 = 0.9902 + ------------------------------------------------------------- + 1A -> 3A = -0.699324 + 1B -> 3B = -0.699324 + + ------------------------------------------------------------- + Excitation n. 5: 15.448901 eV f = 0.0000 = 1.1783 + ------------------------------------------------------------- + 1A -> 5A = 0.120418 + 1A -> 6A = -0.674856 + 1A -> 9A = -0.169410 + 1B -> 5B = -0.413860 + 1B -> 6B = -0.546490 + 1B -> 9B = -0.169184 + + ------------------------------------------------------------- + Excitation n. 6: 15.448901 eV f = 0.0000 = 1.1783 + ------------------------------------------------------------- + 1A -> 5A = -0.674856 + 1A -> 6A = -0.120418 + 1A -> 8A = -0.169410 + 1B -> 5B = -0.546490 + 1B -> 6B = 0.413860 + 1B -> 8B = -0.169184 + + ------------------------------------------------------------- + Excitation n. 7: 16.480437 eV f = 0.7252 = 0.8494 + ------------------------------------------------------------- + 1A -> 5A = -0.363310 + 1A -> 6A = -0.568473 + 1A -> 8A = -0.152488 + 1A -> 9A = -0.143676 + 1B -> 5B = 0.664066 + 1B -> 6B = 0.119047 + 1B -> 8B = 0.154910 + 1B -> 9B = 0.141062 + + ------------------------------------------------------------- + Excitation n. 8: 16.480437 eV f = 0.7252 = 0.8494 + ------------------------------------------------------------- + 1A -> 5A = 0.568473 + 1A -> 6A = -0.363310 + 1A -> 8A = 0.143676 + 1A -> 9A = -0.152488 + 1B -> 5B = -0.119047 + 1B -> 6B = 0.664066 + 1B -> 8B = -0.141062 + 1B -> 9B = 0.154910 + + ------------------------------------------------------------- + Excitation n. 9: 17.094045 eV f = 0.1043 = 0.9841 + ------------------------------------------------------------- + 1A -> 2A = -0.127993 + 1A -> 4A = -0.586576 + 1A -> 7A = 0.358638 + 1B -> 2B = -0.127993 + 1B -> 4B = -0.586576 + 1B -> 7B = 0.358638 + + ------------------------------------------------------------- + Excitation n. 10: 17.197943 eV f = 0.0000 = 0.9572 + ------------------------------------------------------------- + 1A -> 2A = -0.127788 + 1A -> 4A = -0.681822 + 1A -> 7A = 0.122984 + 1B -> 2B = 0.127788 + 1B -> 4B = 0.681822 + 1B -> 7B = -0.122984 + + ------------------------------------------------------------- + Excitation n. 11: 18.119400 eV f = 0.1800 = 1.0139 + ------------------------------------------------------------- + 1A -> 4A = 0.378940 + 1A -> 7A = 0.580134 + 1A -> 10A = -0.122001 + 1B -> 4B = 0.378940 + 1B -> 7B = 0.580134 + 1B -> 10B = -0.122001 + + ------------------------------------------------------------- + Excitation n. 12: 18.791166 eV f = 0.0000 = 0.7185 + ------------------------------------------------------------- + 1A -> 4A = 0.126654 + 1A -> 7A = 0.677386 + 1A -> 10A = -0.138860 + 1B -> 4B = -0.126654 + 1B -> 7B = -0.677386 + 1B -> 10B = 0.138860 + + ------------------------------------------------------------- + Excitation n. 13: 22.659845 eV f = 0.0075 = 1.1491 + ------------------------------------------------------------- + 1A -> 5A = -0.209664 + 1A -> 8A = 0.636588 + 1A -> 9A = -0.222171 + 1B -> 5B = 0.128520 + 1B -> 6B = -0.166716 + 1B -> 8B = -0.632717 + 1B -> 9B = 0.232968 + + ------------------------------------------------------------- + Excitation n. 14: 22.659845 eV f = 0.0075 = 1.1491 + ------------------------------------------------------------- + 1A -> 6A = -0.209664 + 1A -> 8A = 0.222171 + 1A -> 9A = 0.636588 + 1B -> 5B = 0.166716 + 1B -> 6B = 0.128520 + 1B -> 8B = -0.232968 + 1B -> 9B = -0.632717 + + ------------------------------------------------------------- + Excitation n. 15: 22.919323 eV f = 0.0000 = 0.8229 + ------------------------------------------------------------- + 1A -> 5A = -0.167781 + 1A -> 8A = 0.683968 + 1B -> 5B = -0.135941 + 1B -> 6B = 0.102824 + 1B -> 8B = 0.683061 + + ------------------------------------------------------------- + Excitation n. 16: 22.919323 eV f = 0.0000 = 0.8229 + ------------------------------------------------------------- + 1A -> 6A = -0.167781 + 1A -> 9A = 0.683968 + 1B -> 5B = -0.102824 + 1B -> 6B = -0.135941 + 1B -> 9B = 0.683061 + + ------------------------------------------------------------- + Excitation n. 17: 28.302369 eV f = 0.0000 = 1.2362 + ------------------------------------------------------------- + 1A -> 7A = -0.130813 + 1A -> 10A = -0.685198 + 1B -> 7B = 0.130813 + 1B -> 10B = 0.685198 + + ------------------------------------------------------------- + Excitation n. 18: 28.611895 eV f = 0.0277 = 0.7616 + ------------------------------------------------------------- + 1A -> 7A = -0.122887 + 1A -> 10A = -0.687039 + 1B -> 7B = -0.122887 + 1B -> 10B = -0.687039 + + ------------------------------------------------------------- + Excitation n. 19: 33.962118 eV f = 0.0020 = 1.0638 + ------------------------------------------------------------- + 1A -> 11A = -0.689783 + 1A -> 12A = 0.107319 + 1B -> 11B = -0.689783 + 1B -> 12B = 0.107319 + + ------------------------------------------------------------- + Excitation n. 20: 34.115639 eV f = 0.0000 = 0.9737 + ------------------------------------------------------------- + 1A -> 11A = 0.682406 + 1A -> 12A = -0.152933 + 1B -> 11B = -0.682406 + 1B -> 12B = 0.152933 + +Thomas-Reiche-Kuhn sum rule = 2.114366 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.742 seconds + diff --git a/output/H2/CIS/h2_cis_quack_33.out b/output/H2/CIS/h2_cis_quack_33.out new file mode 100644 index 0000000..f63d346 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_33.out @@ -0,0 +1,2622 @@ +210 significant shell pairs computed in 0.000097 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.760718 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 3.9684248635 + + ------------------ + Nuclear repulsion energy = 0.2519891479 + ------------------ + + 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 = 1.129 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8919413984 | -0.4662014866 | 1.000000 | + | 2 | -0.9247938169 | -0.4373825548 | 0.037765 | + | 3 | -0.9426914276 | -0.4548129488 | 0.048078 | + | 4 | -0.9666133604 | -0.4959032364 | 0.050035 | + | 5 | -0.9871151676 | -0.5413705586 | 0.038891 | + | 6 | -0.9976705300 | -0.5749939195 | 0.023988 | + | 7 | -1.0014533570 | -0.5948219690 | 0.013001 | + | 8 | -1.0025620165 | -0.6054005072 | 0.006639 | + | 9 | -1.0028563106 | -0.6108196938 | 0.003307 | + | 10 | -1.0029308410 | -0.6135467781 | 0.001632 | + | 11 | -1.0029492983 | -0.6149068446 | 0.000802 | + | 12 | -1.0029538204 | -0.6155817459 | 0.000394 | + | 13 | -1.0029549225 | -0.6159156585 | 0.000194 | + | 14 | -1.0029551904 | -0.6160805681 | 0.000095 | + | 15 | -1.0029552555 | -0.6161619225 | 0.000047 | + | 16 | -1.0029552713 | -0.6162020296 | 0.000023 | + | 17 | -1.0029552751 | -0.6162217938 | 0.000011 | + | 18 | -1.0029552760 | -0.6162315308 | 0.000006 | + | 19 | -1.0029552763 | -0.6162363270 | 0.000003 | + | 20 | -1.0029552763 | -0.6162386892 | 0.000001 | + | 21 | -1.0029552763 | -0.6162398526 | 0.000001 | + | 22 | -1.0029552763 | -0.6162404255 | 0.000000 | + | 23 | -1.0029552763 | -0.6162407077 | 0.000000 | + | 24 | -1.0029552763 | -0.6162408466 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.5117920249 au + One-electron a energy: -0.7558960125 au + One-electron b energy: -0.7558960125 au + Kinetic energy: 0.9812834492 au + Kinetic a energy: 0.4906417246 au + Kinetic b energy: 0.4906417246 au + Potential energy: -2.4930754741 au + Potential a energy: -1.2465377371 au + Potential b energy: -1.2465377371 au + ------------------------------------------------- + Two-electron energy: 0.2568476007 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2568476007 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8730884473 au + Hartree aa energy: 0.3081204233 au + Hartree ab energy: 0.2568476007 au + Hartree bb energy: 0.3081204233 au + Exchange energy: -0.6162408466 au + Exchange a energy: -0.3081204233 au + Exchange b energy: -0.3081204233 au + ------------------------------------------------- + Electronic energy: -1.2549444243 au + Nuclear repulsion: 0.2519891479 au + UHF energy: -1.0029552763 au + ------------------------------------------------- + UHF HOMO a energy: -13.579798 eV + UHF LUMO a energy: 1.538334 eV + UHF HOMOa-LUMOa gap: 15.118132 eV + ------------------------------------------------- + UHF HOMO b energy: -13.579798 eV + UHF LUMO b energy: 1.538334 eV + UHF HOMOb-LUMOb gap : 15.118132 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.170263 + (exact) : 0.000000 + : 0.927510 + ------------------------------------------------- + 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 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49 0.00000000 0.00000000 -0.08441781 -3.50271121 3.53812051 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.01402358 0.00067376 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.08441781 -3.50271121 3.53812051 + 53 -0.00067376 -0.01402358 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.23044287 -3.53714134 3.52890585 + 55 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.02072289 -0.00099563 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433 + 59 0.00099563 0.02072289 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.18225207 -3.25570973 3.34516221 + 61 -2.25049680 0.10812464 0.00000000 0.00000000 0.00000000 + 62 -0.04835481 -1.00645277 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349 + 64 -1.00645277 0.04835481 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -1.00945698 0.04849915 0.00000000 0.00000000 0.00000000 + 67 -0.10812464 -2.25049680 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349 + 69 -0.04849915 -1.00945698 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 3.74632973 0.08312323 0.24408936 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49904838 + 2 0.05653272 + 3 0.25070468 + 4 0.34951211 + 5 0.44465187 + 6 0.44465187 + 7 0.49376744 + 8 0.59363020 + 9 0.59363020 + 10 0.82803714 + 11 1.13750316 + 12 1.24199033 + 13 1.72271084 + 14 1.82021619 + 15 1.82021619 + 16 1.89527665 + 17 1.89527665 + 18 1.97625709 + 19 1.97625709 + 20 1.99479240 + 21 2.05983394 + 22 2.05983394 + 23 2.11588567 + 24 2.11971041 + 25 2.11971041 + 26 2.29495026 + 27 2.29495026 + 28 2.82368368 + 29 3.07355393 + 30 3.15292652 + 31 4.32281551 + 32 4.42089784 + 33 4.42089784 + 34 4.51203719 + 35 4.51203719 + 36 4.79097221 + 37 6.03807648 + 38 6.03807648 + 39 6.04048740 + 40 6.05320677 + 41 6.05320677 + 42 6.05399904 + 43 6.05399904 + 44 6.08490368 + 45 6.08490368 + 46 6.08549238 + 47 6.08549238 + 48 6.11384598 + 49 6.11384598 + 50 6.23163888 + 51 8.05665833 + 52 8.05665833 + 53 8.08647766 + 54 8.11526103 + 55 8.11526103 + 56 8.16652824 + 57 8.16652824 + 58 8.28098646 + 59 8.28098646 + 60 8.73349349 + 61 9.61927801 + 62 9.69196252 + 63 9.69285626 + 64 9.69285626 + 65 9.74151394 + 66 9.75797747 + 67 9.75797747 + 68 9.95771874 + 69 22.20533153 + 70 23.04844464 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49904838 + 2 0.05653272 + 3 0.25070468 + 4 0.34951211 + 5 0.44465187 + 6 0.44465187 + 7 0.49376744 + 8 0.59363020 + 9 0.59363020 + 10 0.82803714 + 11 1.13750316 + 12 1.24199033 + 13 1.72271084 + 14 1.82021619 + 15 1.82021619 + 16 1.89527665 + 17 1.89527665 + 18 1.97625709 + 19 1.97625709 + 20 1.99479240 + 21 2.05983394 + 22 2.05983394 + 23 2.11588567 + 24 2.11971041 + 25 2.11971041 + 26 2.29495026 + 27 2.29495026 + 28 2.82368368 + 29 3.07355393 + 30 3.15292652 + 31 4.32281551 + 32 4.42089784 + 33 4.42089784 + 34 4.51203719 + 35 4.51203719 + 36 4.79097221 + 37 6.03807648 + 38 6.03807648 + 39 6.04048740 + 40 6.05320677 + 41 6.05320677 + 42 6.05399904 + 43 6.05399904 + 44 6.08490368 + 45 6.08490368 + 46 6.08549238 + 47 6.08549238 + 48 6.11384598 + 49 6.11384598 + 50 6.23163888 + 51 8.05665833 + 52 8.05665833 + 53 8.08647766 + 54 8.11526103 + 55 8.11526103 + 56 8.16652824 + 57 8.16652824 + 58 8.28098646 + 59 8.28098646 + 60 8.73349349 + 61 9.61927801 + 62 9.69196252 + 63 9.69285626 + 64 9.69285626 + 65 9.74151394 + 66 9.75797747 + 67 9.75797747 + 68 9.95771874 + 69 22.20533153 + 70 23.04844464 + + Total CPU time for UHF = 1.919 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.728 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.314174 | 8.549102 | + | 2 | 0.333049 | 9.062715 | + | 3 | 0.461123 | 12.547801 | + | 4 | 0.478873 | 13.030793 | + | 5 | 0.570020 | 15.511033 | + | 6 | 0.570020 | 15.511033 | + | 7 | 0.605289 | 16.470753 | + | 8 | 0.605289 | 16.470753 | + | 9 | 0.628643 | 17.106245 | + | 10 | 0.635650 | 17.296918 | + | 11 | 0.662697 | 18.032902 | + | 12 | 0.683994 | 18.612431 | + | 13 | 0.834172 | 22.698967 | + | 14 | 0.834172 | 22.698967 | + | 15 | 0.842657 | 22.929866 | + | 16 | 0.842657 | 22.929866 | + | 17 | 1.033283 | 28.117075 | + | 18 | 1.043953 | 28.407414 | + | 19 | 1.245288 | 33.886025 | + | 20 | 1.250492 | 34.027618 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.071175 1.147417 0.254764 + 3 -0.000000 0.000000 -0.471283 0.222108 0.068279 + 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 0.009578 -1.339888 0.000000 1.795393 0.724488 + 8 1.339888 0.009578 0.000000 1.795393 0.724488 + 9 -0.000000 0.000000 0.576813 0.332713 0.139438 + 10 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 -0.594280 0.353168 0.156029 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.004690 -0.111350 0.000000 0.012421 0.006907 + 14 0.111350 0.004690 -0.000000 0.012421 0.006907 + 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 -0.205186 0.042101 0.029301 + 19 -0.000000 0.000000 0.045553 0.002075 0.001723 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.549102 eV f = 0.0000 = 0.2449 + ------------------------------------------------------------- + 1A -> 2A = 0.691061 + 1A -> 4A = -0.113264 + 1B -> 2B = -0.691061 + 1B -> 4B = 0.113264 + + ------------------------------------------------------------- + Excitation n. 2: 9.062715 eV f = 0.2548 = 0.1702 + ------------------------------------------------------------- + 1A -> 2A = -0.690998 + 1A -> 7A = -0.102081 + 1B -> 2B = -0.690998 + 1B -> 7B = 0.102081 + + ------------------------------------------------------------- + Excitation n. 3: 12.547801 eV f = 0.0683 = 1.0880 + ------------------------------------------------------------- + 1A -> 3A = 0.695209 + 1B -> 3B = -0.695209 + + ------------------------------------------------------------- + Excitation n. 4: 13.030793 eV f = 0.0000 = 0.9937 + ------------------------------------------------------------- + 1A -> 3A = -0.699579 + 1B -> 3B = -0.699579 + + ------------------------------------------------------------- + Excitation n. 5: 15.511033 eV f = 0.0000 = 1.1582 + ------------------------------------------------------------- + 1A -> 5A = -0.655053 + 1A -> 6A = 0.197583 + 1A -> 9A = -0.175064 + 1B -> 5B = 0.525728 + 1B -> 6B = -0.437885 + 1B -> 9B = -0.174054 + + ------------------------------------------------------------- + Excitation n. 6: 15.511033 eV f = 0.0000 = 1.1582 + ------------------------------------------------------------- + 1A -> 5A = -0.197583 + 1A -> 6A = -0.655053 + 1A -> 8A = -0.175064 + 1B -> 5B = 0.437885 + 1B -> 6B = 0.525728 + 1B -> 8B = 0.174054 + + ------------------------------------------------------------- + Excitation n. 7: 16.470753 eV f = 0.7245 = 0.8671 + ------------------------------------------------------------- + 1A -> 5A = -0.554994 + 1A -> 6A = 0.381559 + 1A -> 9A = -0.203600 + 1B -> 5B = -0.361723 + 1B -> 6B = 0.568121 + 1B -> 9B = 0.194822 + + ------------------------------------------------------------- + Excitation n. 8: 16.470753 eV f = 0.7245 = 0.8671 + ------------------------------------------------------------- + 1A -> 5A = 0.381559 + 1A -> 6A = 0.554994 + 1A -> 8A = 0.203600 + 1B -> 5B = 0.568121 + 1B -> 6B = 0.361723 + 1B -> 8B = 0.194822 + + ------------------------------------------------------------- + Excitation n. 9: 17.106245 eV f = 0.1394 = 1.0295 + ------------------------------------------------------------- + 1A -> 2A = -0.130948 + 1A -> 4A = -0.538179 + 1A -> 7A = 0.423524 + 1B -> 2B = -0.130948 + 1B -> 4B = -0.538179 + 1B -> 7B = -0.423524 + + ------------------------------------------------------------- + Excitation n. 10: 17.296918 eV f = 0.0000 = 0.9511 + ------------------------------------------------------------- + 1A -> 2A = -0.124995 + 1A -> 4A = -0.677592 + 1A -> 7A = 0.150340 + 1B -> 2B = 0.124995 + 1B -> 4B = 0.677592 + 1B -> 7B = 0.150340 + + ------------------------------------------------------------- + Excitation n. 11: 18.032902 eV f = 0.1560 = 0.9594 + ------------------------------------------------------------- + 1A -> 4A = -0.445478 + 1A -> 7A = -0.533113 + 1A -> 10A = 0.118532 + 1B -> 4B = -0.445478 + 1B -> 7B = 0.533113 + 1B -> 10B = 0.118532 + + ------------------------------------------------------------- + Excitation n. 12: 18.612431 eV f = 0.0000 = 0.7324 + ------------------------------------------------------------- + 1A -> 4A = 0.154817 + 1A -> 7A = 0.671012 + 1A -> 10A = -0.141316 + 1B -> 4B = -0.154817 + 1B -> 7B = 0.671012 + 1B -> 10B = 0.141316 + + ------------------------------------------------------------- + Excitation n. 13: 22.698967 eV f = 0.0069 = 1.1314 + ------------------------------------------------------------- + 1A -> 5A = 0.172089 + 1A -> 6A = -0.127390 + 1A -> 8A = 0.221108 + 1A -> 9A = -0.635816 + 1B -> 5B = 0.108613 + 1B -> 6B = -0.184516 + 1B -> 8B = 0.294110 + 1B -> 9B = 0.605517 + + ------------------------------------------------------------- + Excitation n. 14: 22.698967 eV f = 0.0069 = 1.1314 + ------------------------------------------------------------- + 1A -> 5A = -0.127390 + 1A -> 6A = -0.172089 + 1A -> 8A = 0.635816 + 1A -> 9A = 0.221108 + 1B -> 5B = -0.184516 + 1B -> 6B = -0.108613 + 1B -> 8B = 0.605517 + 1B -> 9B = -0.294110 + + ------------------------------------------------------------- + Excitation n. 15: 22.929866 eV f = 0.0000 = 0.8430 + ------------------------------------------------------------- + 1A -> 5A = 0.156223 + 1A -> 8A = 0.117956 + 1A -> 9A = -0.674072 + 1B -> 5B = -0.112336 + 1B -> 6B = 0.135154 + 1B -> 8B = -0.196153 + 1B -> 9B = -0.655599 + + ------------------------------------------------------------- + Excitation n. 16: 22.929866 eV f = 0.0000 = 0.8430 + ------------------------------------------------------------- + 1A -> 6A = 0.156223 + 1A -> 8A = -0.674072 + 1A -> 9A = -0.117956 + 1B -> 5B = -0.135154 + 1B -> 6B = -0.112336 + 1B -> 8B = 0.655599 + 1B -> 9B = -0.196153 + + ------------------------------------------------------------- + Excitation n. 17: 28.117075 eV f = 0.0000 = 1.2179 + ------------------------------------------------------------- + 1A -> 7A = 0.133149 + 1A -> 10A = 0.684872 + 1B -> 7B = 0.133149 + 1B -> 10B = -0.684872 + + ------------------------------------------------------------- + Excitation n. 18: 28.407414 eV f = 0.0293 = 0.7791 + ------------------------------------------------------------- + 1A -> 7A = 0.125957 + 1A -> 10A = 0.686628 + 1B -> 7B = -0.125957 + 1B -> 10B = 0.686628 + + ------------------------------------------------------------- + Excitation n. 19: 33.886025 eV f = 0.0017 = 1.0613 + ------------------------------------------------------------- + 1A -> 11A = -0.688552 + 1A -> 12A = 0.115815 + 1B -> 11B = 0.688552 + 1B -> 12B = -0.115815 + + ------------------------------------------------------------- + Excitation n. 20: 34.027618 eV f = 0.0000 = 0.9698 + ------------------------------------------------------------- + 1A -> 11A = 0.681552 + 1A -> 12A = -0.156744 + 1B -> 11B = 0.681552 + 1B -> 12B = -0.156744 + +Thomas-Reiche-Kuhn sum rule = 2.112324 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 17.784 seconds + diff --git a/output/H2/CIS/h2_cis_quack_34.out b/output/H2/CIS/h2_cis_quack_34.out new file mode 100644 index 0000000..70dae57 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_34.out @@ -0,0 +1,2614 @@ +210 significant shell pairs computed in 0.000118 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.378743 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 4.0629111697 + + ------------------ + Nuclear repulsion energy = 0.2461289352 + ------------------ + + 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 = 1.159 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8865769388 | -0.4608626374 | 1.000000 | + | 2 | -0.9199153376 | -0.4339215703 | 0.039483 | + | 3 | -0.9401719606 | -0.4547380908 | 0.051032 | + | 4 | -0.9669111705 | -0.5002692888 | 0.051581 | + | 5 | -0.9881580269 | -0.5476420599 | 0.038018 | + | 6 | -0.9980628777 | -0.5804042936 | 0.022244 | + | 7 | -1.0013058820 | -0.5987525771 | 0.011558 | + | 8 | -1.0021898039 | -0.6081944025 | 0.005709 | + | 9 | -1.0024109761 | -0.6128996166 | 0.002766 | + | 10 | -1.0024642000 | -0.6152119282 | 0.001331 | + | 11 | -1.0024767804 | -0.6163400543 | 0.000640 | + | 12 | -1.0024797292 | -0.6168881067 | 0.000307 | + | 13 | -1.0024804177 | -0.6171536576 | 0.000148 | + | 14 | -1.0024805781 | -0.6172821141 | 0.000071 | + | 15 | -1.0024806155 | -0.6173441878 | 0.000034 | + | 16 | -1.0024806242 | -0.6173741634 | 0.000017 | + | 17 | -1.0024806262 | -0.6173886325 | 0.000008 | + | 18 | -1.0024806267 | -0.6173956147 | 0.000004 | + | 19 | -1.0024806268 | -0.6173989834 | 0.000002 | + | 20 | -1.0024806268 | -0.6174006086 | 0.000001 | + | 21 | -1.0024806268 | -0.6174013925 | 0.000000 | + | 22 | -1.0024806268 | -0.6174017706 | 0.000000 | + | 23 | -1.0024806268 | -0.6174019530 | 0.000000 | + | 24 | -1.0024806268 | -0.6174020410 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4988432989 au + One-electron a energy: -0.7494216495 au + One-electron b energy: -0.7494216495 au + Kinetic energy: 0.9837264068 au + Kinetic a energy: 0.4918632034 au + Kinetic b energy: 0.4918632034 au + Potential energy: -2.4825697058 au + Potential a energy: -1.2412848529 au + Potential b energy: -1.2412848529 au + ------------------------------------------------- + Two-electron energy: 0.2502337369 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2502337369 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8676357779 au + Hartree aa energy: 0.3087010205 au + Hartree ab energy: 0.2502337369 au + Hartree bb energy: 0.3087010205 au + Exchange energy: -0.6174020410 au + Exchange a energy: -0.3087010205 au + Exchange b energy: -0.3087010205 au + ------------------------------------------------- + Electronic energy: -1.2486095620 au + Nuclear repulsion: 0.2461289352 au + UHF energy: -1.0024806268 au + ------------------------------------------------- + UHF HOMO a energy: -13.583595 eV + UHF LUMO a energy: 1.518497 eV + UHF HOMOa-LUMOa gap: 15.102091 eV + ------------------------------------------------- + UHF HOMO b energy: -13.583595 eV + UHF LUMO b energy: 1.518497 eV + UHF HOMOb-LUMOb gap : 15.102091 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.179307 + (exact) : 0.000000 + : 0.937344 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 -0.000000 -0.000000 0.000000 + ------------------------------------------------- + + 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+ 46 -0.23143670 0.22132908 0.00000000 0.00000000 0.00000000 + 47 0.22132908 0.23143670 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.67381802 -0.03004544 0.11917303 + 49 0.00000000 0.00000000 0.06892859 3.50512862 3.53153006 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.01267908 0.01212534 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 0.06892859 3.50512862 3.53153006 + 53 0.01212534 0.01267908 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 0.16981933 3.53376038 3.53349285 + 55 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.01661541 -0.01588976 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 -0.05697472 3.27585190 3.38049906 + 59 -0.01588976 -0.01661541 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 -0.10672175 3.27459138 3.32194689 + 61 -1.52253447 1.45604023 0.00000000 0.00000000 0.00000000 + 62 0.65116099 0.68089811 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108 + 64 -0.68089811 0.65116099 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.68561862 0.65567534 0.00000000 0.00000000 0.00000000 + 67 1.45604023 1.52253447 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -1.72714796 -0.04698065 0.10034108 + 69 0.65567534 0.68561862 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -3.77223940 -0.05783450 0.19514121 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49918790 + 2 0.05580372 + 3 0.25124259 + 4 0.35017014 + 5 0.44630958 + 6 0.44630958 + 7 0.48701543 + 8 0.58966724 + 9 0.58966724 + 10 0.81862472 + 11 1.13319608 + 12 1.24088888 + 13 1.76717081 + 14 1.81757297 + 15 1.81757297 + 16 1.89331526 + 17 1.89331526 + 18 1.97660598 + 19 1.99302377 + 20 1.99302377 + 21 2.06222257 + 22 2.06222257 + 23 2.08891781 + 24 2.11741124 + 25 2.11741124 + 26 2.27096304 + 27 2.27096304 + 28 2.77360349 + 29 3.08028329 + 30 3.15495181 + 31 4.32926856 + 32 4.42481465 + 33 4.42481465 + 34 4.50739619 + 35 4.50739619 + 36 4.77768035 + 37 6.04215795 + 38 6.04638675 + 39 6.04638675 + 40 6.05370622 + 41 6.05370622 + 42 6.05406481 + 43 6.05406481 + 44 6.08509198 + 45 6.08509198 + 46 6.08527452 + 47 6.08527452 + 48 6.10394401 + 49 6.10394401 + 50 6.19263069 + 51 8.06458804 + 52 8.06458804 + 53 8.06655374 + 54 8.11661773 + 55 8.11661773 + 56 8.16545495 + 57 8.16545495 + 58 8.26173837 + 59 8.26173837 + 60 8.67617369 + 61 9.62168092 + 62 9.68234855 + 63 9.69486852 + 64 9.69486852 + 65 9.72856169 + 66 9.75609918 + 67 9.75609918 + 68 9.94634399 + 69 22.19849611 + 70 23.01493555 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49918790 + 2 0.05580372 + 3 0.25124259 + 4 0.35017014 + 5 0.44630958 + 6 0.44630958 + 7 0.48701543 + 8 0.58966724 + 9 0.58966724 + 10 0.81862472 + 11 1.13319608 + 12 1.24088888 + 13 1.76717081 + 14 1.81757297 + 15 1.81757297 + 16 1.89331526 + 17 1.89331526 + 18 1.97660598 + 19 1.99302377 + 20 1.99302377 + 21 2.06222257 + 22 2.06222257 + 23 2.08891781 + 24 2.11741124 + 25 2.11741124 + 26 2.27096304 + 27 2.27096304 + 28 2.77360349 + 29 3.08028329 + 30 3.15495181 + 31 4.32926856 + 32 4.42481465 + 33 4.42481465 + 34 4.50739619 + 35 4.50739619 + 36 4.77768035 + 37 6.04215795 + 38 6.04638675 + 39 6.04638675 + 40 6.05370622 + 41 6.05370622 + 42 6.05406481 + 43 6.05406481 + 44 6.08509198 + 45 6.08509198 + 46 6.08527452 + 47 6.08527452 + 48 6.10394401 + 49 6.10394401 + 50 6.19263069 + 51 8.06458804 + 52 8.06458804 + 53 8.06655374 + 54 8.11661773 + 55 8.11661773 + 56 8.16545495 + 57 8.16545495 + 58 8.26173837 + 59 8.26173837 + 60 8.67617369 + 61 9.62168092 + 62 9.68234855 + 63 9.69486852 + 64 9.69486852 + 65 9.72856169 + 66 9.75609918 + 67 9.75609918 + 68 9.94634399 + 69 22.19849611 + 70 23.01493555 + + Total CPU time for UHF = 1.918 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.071 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.318144 | 8.657138 | + | 2 | 0.334578 | 9.104329 | + | 3 | 0.462256 | 12.578625 | + | 4 | 0.478875 | 13.030863 | + | 5 | 0.572192 | 15.570150 | + | 6 | 0.572192 | 15.570150 | + | 7 | 0.604995 | 16.462741 | + | 8 | 0.604995 | 16.462741 | + | 9 | 0.628297 | 17.096820 | + | 10 | 0.639092 | 17.390579 | + | 11 | 0.660613 | 17.976197 | + | 12 | 0.677839 | 18.444937 | + | 13 | 0.835748 | 22.741858 | + | 14 | 0.835748 | 22.741858 | + | 15 | 0.843274 | 22.946657 | + | 16 | 0.843274 | 22.946657 | + | 17 | 1.026314 | 27.927413 | + | 18 | 1.036321 | 28.199735 | + | 19 | 1.242163 | 33.800971 | + | 20 | 1.247004 | 33.932709 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.037675 1.076770 0.240176 + 3 0.000000 -0.000000 -0.482126 0.232446 0.071633 + 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 0.468208 1.255243 -0.000000 1.794855 0.723918 + 8 -1.255243 0.468208 -0.000000 1.794855 0.723918 + 9 0.000000 -0.000000 0.659581 0.435048 0.182226 + 10 0.000000 -0.000000 0.000000 0.000000 0.000000 + 11 -0.000000 0.000000 0.530768 0.281715 0.124070 + 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.001140 -0.105844 0.000000 0.011204 0.006243 + 14 -0.105844 -0.001140 0.000000 0.011204 0.006243 + 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 -0.211366 0.044675 0.030865 + 19 -0.000000 0.000000 0.041675 0.001737 0.001438 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.657138 eV f = 0.0000 = 0.2339 + ------------------------------------------------------------- + 1A -> 2A = 0.691563 + 1A -> 4A = 0.107362 + 1B -> 2B = -0.691563 + 1B -> 4B = 0.107362 + + ------------------------------------------------------------- + Excitation n. 2: 9.104329 eV f = 0.2402 = 0.1763 + ------------------------------------------------------------- + 1A -> 2A = -0.691568 + 1A -> 7A = -0.104791 + 1B -> 2B = -0.691568 + 1B -> 7B = -0.104791 + + ------------------------------------------------------------- + Excitation n. 3: 12.578625 eV f = 0.0716 = 1.0741 + ------------------------------------------------------------- + 1A -> 3A = 0.695546 + 1B -> 3B = -0.695546 + + ------------------------------------------------------------- + Excitation n. 4: 13.030863 eV f = 0.0000 = 0.9964 + ------------------------------------------------------------- + 1A -> 3A = -0.699693 + 1B -> 3B = -0.699693 + + ------------------------------------------------------------- + Excitation n. 5: 15.570150 eV f = 0.0000 = 1.1398 + ------------------------------------------------------------- + 1A -> 5A = 0.129550 + 1A -> 6A = 0.670583 + 1A -> 9A = 0.169919 + 1B -> 5B = 0.121570 + 1B -> 6B = 0.672075 + 1B -> 9B = 0.153904 + + ------------------------------------------------------------- + Excitation n. 6: 15.570150 eV f = 0.0000 = 1.1398 + ------------------------------------------------------------- + 1A -> 5A = -0.670583 + 1A -> 6A = 0.129550 + 1A -> 8A = -0.169919 + 1B -> 5B = -0.672075 + 1B -> 6B = 0.121570 + 1B -> 8B = -0.153904 + + ------------------------------------------------------------- + Excitation n. 7: 16.462741 eV f = 0.7239 = 0.8831 + ------------------------------------------------------------- + 1A -> 5A = -0.661816 + 1A -> 6A = 0.119481 + 1A -> 8A = -0.205100 + 1B -> 5B = 0.663190 + 1B -> 6B = -0.111605 + 1B -> 8B = 0.186353 + 1B -> 9B = -0.109460 + + ------------------------------------------------------------- + Excitation n. 8: 16.462741 eV f = 0.7239 = 0.8831 + ------------------------------------------------------------- + 1A -> 5A = -0.119481 + 1A -> 6A = -0.661816 + 1A -> 9A = -0.205100 + 1B -> 5B = 0.111605 + 1B -> 6B = 0.663190 + 1B -> 8B = 0.109460 + 1B -> 9B = 0.186353 + + ------------------------------------------------------------- + Excitation n. 9: 17.096820 eV f = 0.1822 = 1.0696 + ------------------------------------------------------------- + 1A -> 2A = -0.132749 + 1A -> 4A = 0.473688 + 1A -> 7A = 0.490475 + 1B -> 2B = -0.132749 + 1B -> 4B = -0.473688 + 1B -> 7B = 0.490475 + + ------------------------------------------------------------- + Excitation n. 10: 17.390579 eV f = 0.0000 = 0.9460 + ------------------------------------------------------------- + 1A -> 2A = 0.123165 + 1A -> 4A = -0.669119 + 1A -> 7A = -0.187605 + 1B -> 2B = -0.123165 + 1B -> 4B = -0.669119 + 1B -> 7B = 0.187605 + + ------------------------------------------------------------- + Excitation n. 11: 17.976197 eV f = 0.1241 = 0.9095 + ------------------------------------------------------------- + 1A -> 4A = -0.514020 + 1A -> 7A = 0.470533 + 1A -> 10A = 0.111874 + 1B -> 4B = 0.514020 + 1B -> 7B = 0.470533 + 1B -> 10B = -0.111874 + + ------------------------------------------------------------- + Excitation n. 12: 18.444937 eV f = 0.0000 = 0.7449 + ------------------------------------------------------------- + 1A -> 4A = -0.193067 + 1A -> 7A = 0.660692 + 1A -> 10A = 0.143550 + 1B -> 4B = -0.193067 + 1B -> 7B = -0.660692 + 1B -> 10B = 0.143550 + + ------------------------------------------------------------- + Excitation n. 13: 22.741858 eV f = 0.0062 = 1.1156 + ------------------------------------------------------------- + 1A -> 5A = -0.213269 + 1A -> 8A = 0.671506 + 1B -> 5B = 0.212768 + 1B -> 8B = -0.663306 + 1B -> 9B = 0.109293 + + ------------------------------------------------------------- + Excitation n. 14: 22.741858 eV f = 0.0062 = 1.1156 + ------------------------------------------------------------- + 1A -> 6A = 0.213269 + 1A -> 9A = -0.671506 + 1B -> 6B = -0.212768 + 1B -> 8B = 0.109293 + 1B -> 9B = 0.663306 + + ------------------------------------------------------------- + Excitation n. 15: 22.946657 eV f = 0.0000 = 0.8612 + ------------------------------------------------------------- + 1A -> 5A = 0.178628 + 1A -> 8A = -0.683112 + 1B -> 5B = 0.178306 + 1B -> 8B = -0.668378 + 1B -> 9B = 0.141120 + + ------------------------------------------------------------- + Excitation n. 16: 22.946657 eV f = 0.0000 = 0.8612 + ------------------------------------------------------------- + 1A -> 6A = 0.178628 + 1A -> 9A = -0.683112 + 1B -> 6B = 0.178306 + 1B -> 8B = -0.141120 + 1B -> 9B = -0.668378 + + ------------------------------------------------------------- + Excitation n. 17: 27.927413 eV f = 0.0000 = 1.2009 + ------------------------------------------------------------- + 1A -> 7A = 0.135563 + 1A -> 10A = -0.684566 + 1B -> 7B = -0.135563 + 1B -> 10B = -0.684566 + + ------------------------------------------------------------- + Excitation n. 18: 28.199735 eV f = 0.0309 = 0.7954 + ------------------------------------------------------------- + 1A -> 7A = 0.129056 + 1A -> 10A = -0.686243 + 1B -> 7B = 0.129056 + 1B -> 10B = 0.686243 + + ------------------------------------------------------------- + Excitation n. 19: 33.800971 eV f = 0.0014 = 1.0593 + ------------------------------------------------------------- + 1A -> 11A = -0.687260 + 1A -> 12A = 0.124229 + 1B -> 11B = -0.687260 + 1B -> 12B = 0.124229 + + ------------------------------------------------------------- + Excitation n. 20: 33.932709 eV f = 0.0000 = 0.9664 + ------------------------------------------------------------- + 1A -> 11A = 0.680630 + 1A -> 12A = -0.160924 + 1B -> 11B = -0.680630 + 1B -> 12B = 0.160924 + +Thomas-Reiche-Kuhn sum rule = 2.110730 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.156 seconds + diff --git a/output/H2/CIS/h2_cis_quack_35.out b/output/H2/CIS/h2_cis_quack_35.out new file mode 100644 index 0000000..3e70674 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_35.out @@ -0,0 +1,2613 @@ +210 significant shell pairs computed in 0.000102 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.568639 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 4.1573974760 + + ------------------ + Nuclear repulsion energy = 0.2405350958 + ------------------ + + 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 = 1.123 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8813833684 | -0.4558012228 | 1.000000 | + | 2 | -0.9153053824 | -0.4307138376 | 0.041199 | + | 3 | -0.9380904244 | -0.4550892892 | 0.053888 | + | 4 | -0.9675890792 | -0.5049561799 | 0.052724 | + | 5 | -0.9892398860 | -0.5536490824 | 0.036830 | + | 6 | -0.9984006744 | -0.5852343715 | 0.020502 | + | 7 | -1.0011590155 | -0.6021257835 | 0.010251 | + | 8 | -1.0018629896 | -0.6105482815 | 0.004912 | + | 9 | -1.0020299610 | -0.6146445733 | 0.002319 | + | 10 | -1.0020683135 | -0.6166151666 | 0.001091 | + | 11 | -1.0020769983 | -0.6175574764 | 0.000513 | + | 12 | -1.0020789524 | -0.6180064001 | 0.000242 | + | 13 | -1.0020793908 | -0.6182197557 | 0.000114 | + | 14 | -1.0020794890 | -0.6183209949 | 0.000054 | + | 15 | -1.0020795110 | -0.6183689837 | 0.000025 | + | 16 | -1.0020795159 | -0.6183917153 | 0.000012 | + | 17 | -1.0020795170 | -0.6184024781 | 0.000006 | + | 18 | -1.0020795172 | -0.6184075724 | 0.000003 | + | 19 | -1.0020795173 | -0.6184099831 | 0.000001 | + | 20 | -1.0020795173 | -0.6184111238 | 0.000001 | + | 21 | -1.0020795173 | -0.6184116635 | 0.000000 | + | 22 | -1.0020795173 | -0.6184119188 | 0.000000 | + | 23 | -1.0020795173 | -0.6184120396 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4866167368 au + One-electron a energy: -0.7433083684 au + One-electron b energy: -0.7433083684 au + Kinetic energy: 0.9858573583 au + Kinetic a energy: 0.4929286791 au + Kinetic b energy: 0.4929286791 au + Potential energy: -2.4724740951 au + Potential a energy: -1.2362370475 au + Potential b energy: -1.2362370475 au + ------------------------------------------------- + Two-electron energy: 0.2440021237 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2440021237 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8624141633 au + Hartree aa energy: 0.3092060198 au + Hartree ab energy: 0.2440021237 au + Hartree bb energy: 0.3092060198 au + Exchange energy: -0.6184120396 au + Exchange a energy: -0.3092060198 au + Exchange b energy: -0.3092060198 au + ------------------------------------------------- + Electronic energy: -1.2426146131 au + Nuclear repulsion: 0.2405350958 au + UHF energy: -1.0020795173 au + ------------------------------------------------- + UHF HOMO a energy: -13.586814 eV + UHF LUMO a energy: 1.499625 eV + UHF HOMOa-LUMOa gap: 15.086440 eV + ------------------------------------------------- + UHF HOMO b energy: -13.586814 eV + UHF LUMO b energy: 1.499625 eV + UHF HOMOb-LUMOb gap : 15.086440 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.187091 + (exact) : 0.000000 + : 0.945842 + ------------------------------------------------- + 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 1.00353335 0.17023035 -0.10770070 -0.09784429 0.00000000 + 2 -0.00606363 0.00492305 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0.02053243 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.05351523 3.51254272 3.52231514 + 53 0.02053243 0.00158943 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.11456496 3.53306196 3.53475359 + 55 0.00000000 0.00000000 0.03139500 3.28248619 3.37516091 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00190588 -0.02462036 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.03139500 3.28248619 3.37516091 + 59 -0.02462036 -0.00190588 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.04277947 3.29725117 3.30026254 + 61 -0.14890411 1.92355661 0.00000000 0.00000000 0.00000000 + 62 0.86024067 0.06659194 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 1.70395093 -0.01991957 0.06755572 + 64 -0.06659194 0.86024067 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.06729020 0.86926085 0.00000000 0.00000000 0.00000000 + 67 1.92355661 0.14890411 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 1.70395093 -0.01991957 0.06755572 + 69 0.86926085 0.06729020 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 3.75814131 -0.01678937 0.14329786 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49930622 + 2 0.05511022 + 3 0.25170146 + 4 0.35084713 + 5 0.44802679 + 6 0.44802679 + 7 0.48056438 + 8 0.58589027 + 9 0.58589027 + 10 0.80901798 + 11 1.12875385 + 12 1.23980807 + 13 1.81471222 + 14 1.81534902 + 15 1.81534902 + 16 1.89201335 + 17 1.89201335 + 18 1.95877137 + 19 2.00816324 + 20 2.00816324 + 21 2.06328483 + 22 2.06400389 + 23 2.06400389 + 24 2.11573301 + 25 2.11573301 + 26 2.24888584 + 27 2.24888584 + 28 2.72593718 + 29 3.08553149 + 30 3.15779149 + 31 4.34983511 + 32 4.42783896 + 33 4.42783896 + 34 4.50329441 + 35 4.50329441 + 36 4.75424266 + 37 6.04542013 + 38 6.05178294 + 39 6.05178294 + 40 6.05397034 + 41 6.05397034 + 42 6.05413306 + 43 6.05413306 + 44 6.08526461 + 45 6.08526461 + 46 6.08528063 + 47 6.08528063 + 48 6.09742068 + 49 6.09742068 + 50 6.16610601 + 51 8.05408498 + 52 8.07297959 + 53 8.07297959 + 54 8.11763955 + 55 8.11763955 + 56 8.16474526 + 57 8.16474526 + 58 8.24453061 + 59 8.24453061 + 60 8.62205777 + 61 9.62899557 + 62 9.67302840 + 63 9.69693826 + 64 9.69693826 + 65 9.72245814 + 66 9.75419593 + 67 9.75419593 + 68 9.93028605 + 69 22.22084171 + 70 22.97096437 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49930622 + 2 0.05511022 + 3 0.25170146 + 4 0.35084713 + 5 0.44802679 + 6 0.44802679 + 7 0.48056438 + 8 0.58589027 + 9 0.58589027 + 10 0.80901798 + 11 1.12875385 + 12 1.23980807 + 13 1.81471222 + 14 1.81534902 + 15 1.81534902 + 16 1.89201335 + 17 1.89201335 + 18 1.95877137 + 19 2.00816324 + 20 2.00816324 + 21 2.06328483 + 22 2.06400389 + 23 2.06400389 + 24 2.11573301 + 25 2.11573301 + 26 2.24888584 + 27 2.24888584 + 28 2.72593718 + 29 3.08553149 + 30 3.15779149 + 31 4.34983511 + 32 4.42783896 + 33 4.42783896 + 34 4.50329441 + 35 4.50329441 + 36 4.75424266 + 37 6.04542013 + 38 6.05178294 + 39 6.05178294 + 40 6.05397034 + 41 6.05397034 + 42 6.05413306 + 43 6.05413306 + 44 6.08526461 + 45 6.08526461 + 46 6.08528063 + 47 6.08528063 + 48 6.09742068 + 49 6.09742068 + 50 6.16610601 + 51 8.05408498 + 52 8.07297959 + 53 8.07297959 + 54 8.11763955 + 55 8.11763955 + 56 8.16474526 + 57 8.16474526 + 58 8.24453061 + 59 8.24453061 + 60 8.62205777 + 61 9.62899557 + 62 9.67302840 + 63 9.69693826 + 64 9.69693826 + 65 9.72245814 + 66 9.75419593 + 67 9.75419593 + 68 9.93028605 + 69 22.22084171 + 70 22.97096437 + + Total CPU time for UHF = 1.885 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.141 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.321902 | 8.759412 | + | 2 | 0.336200 | 9.148472 | + | 3 | 0.463335 | 12.607991 | + | 4 | 0.478882 | 13.031042 | + | 5 | 0.574255 | 15.626270 | + | 6 | 0.574255 | 15.626270 | + | 7 | 0.604755 | 16.456231 | + | 8 | 0.604755 | 16.456231 | + | 9 | 0.627026 | 17.062257 | + | 10 | 0.642222 | 17.475745 | + | 11 | 0.659712 | 17.951668 | + | 12 | 0.672169 | 18.290638 | + | 13 | 0.837463 | 22.788529 | + | 14 | 0.837463 | 22.788529 | + | 15 | 0.844116 | 22.969575 | + | 16 | 0.844116 | 22.969575 | + | 17 | 1.019213 | 27.734194 | + | 18 | 1.028599 | 27.989594 | + | 19 | 1.238888 | 33.711861 | + | 20 | 1.243408 | 33.834862 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.005407 1.010843 0.226564 + 3 0.000000 -0.000000 0.491064 0.241144 0.074487 + 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 0.257338 -1.314642 -0.000000 1.794506 0.723492 + 8 -1.314642 -0.257338 -0.000000 1.794506 0.723492 + 9 0.000000 0.000000 -0.736628 0.542621 0.226825 + 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11 -0.000000 0.000000 0.452382 0.204649 0.090006 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.005984 0.099620 0.000000 0.009960 0.005561 + 14 0.099620 0.005984 -0.000000 0.009960 0.005561 + 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 0.217188 0.047171 0.032346 + 19 0.000000 0.000000 -0.037463 0.001403 0.001159 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.759412 eV f = 0.0000 = 0.2256 + ------------------------------------------------------------- + 1A -> 2A = 0.691978 + 1A -> 4A = -0.101639 + 1B -> 2B = 0.691978 + 1B -> 4B = -0.101639 + + ------------------------------------------------------------- + Excitation n. 2: 9.148472 eV f = 0.2266 = 0.1823 + ------------------------------------------------------------- + 1A -> 2A = -0.692067 + 1A -> 7A = 0.107376 + 1B -> 2B = 0.692067 + 1B -> 7B = 0.107376 + + ------------------------------------------------------------- + Excitation n. 3: 12.607991 eV f = 0.0745 = 1.0621 + ------------------------------------------------------------- + 1A -> 3A = 0.695800 + 1B -> 3B = 0.695800 + + ------------------------------------------------------------- + Excitation n. 4: 13.031042 eV f = 0.0000 = 0.9983 + ------------------------------------------------------------- + 1A -> 3A = 0.699690 + 1B -> 3B = -0.699690 + + ------------------------------------------------------------- + Excitation n. 5: 15.626270 eV f = 0.0000 = 1.1233 + ------------------------------------------------------------- + 1A -> 5A = 0.497923 + 1A -> 6A = 0.465870 + 1A -> 8A = -0.183438 + 1B -> 5B = -0.677578 + 1B -> 8B = -0.182918 + + ------------------------------------------------------------- + Excitation n. 6: 15.626270 eV f = 0.0000 = 1.1233 + ------------------------------------------------------------- + 1A -> 5A = 0.465870 + 1A -> 6A = -0.497923 + 1A -> 9A = 0.183438 + 1B -> 6B = -0.677578 + 1B -> 9B = -0.182918 + + ------------------------------------------------------------- + Excitation n. 7: 16.456231 eV f = 0.7235 = 0.8974 + ------------------------------------------------------------- + 1A -> 5A = 0.478583 + 1A -> 6A = 0.471338 + 1A -> 8A = -0.218278 + 1B -> 5B = 0.669187 + 1B -> 8B = 0.216666 + + ------------------------------------------------------------- + Excitation n. 8: 16.456231 eV f = 0.7235 = 0.8974 + ------------------------------------------------------------- + 1A -> 5A = 0.471338 + 1A -> 6A = -0.478583 + 1A -> 9A = 0.218278 + 1B -> 6B = 0.669187 + 1B -> 9B = 0.216666 + + ------------------------------------------------------------- + Excitation n. 9: 17.062257 eV f = 0.2268 = 1.0969 + ------------------------------------------------------------- + 1A -> 2A = -0.132920 + 1A -> 3A = 0.101813 + 1A -> 4A = -0.398215 + 1A -> 7A = -0.550031 + 1B -> 2B = 0.132920 + 1B -> 3B = 0.101813 + 1B -> 4B = 0.398215 + 1B -> 7B = -0.550031 + + ------------------------------------------------------------- + Excitation n. 10: 17.475745 eV f = 0.0000 = 0.9411 + ------------------------------------------------------------- + 1A -> 2A = -0.122681 + 1A -> 4A = -0.651770 + 1A -> 7A = -0.241863 + 1B -> 2B = -0.122681 + 1B -> 4B = -0.651770 + 1B -> 7B = 0.241863 + + ------------------------------------------------------------- + Excitation n. 11: 17.951668 eV f = 0.0900 = 0.8720 + ------------------------------------------------------------- + 1A -> 4A = -0.574987 + 1A -> 7A = 0.397249 + 1A -> 10A = 0.102389 + 1B -> 4B = 0.574987 + 1B -> 7B = 0.397249 + 1B -> 10B = 0.102389 + + ------------------------------------------------------------- + Excitation n. 12: 18.290638 eV f = 0.0000 = 0.7565 + ------------------------------------------------------------- + 1A -> 4A = 0.248670 + 1A -> 7A = -0.641891 + 1A -> 10A = -0.145005 + 1B -> 4B = 0.248670 + 1B -> 7B = 0.641891 + 1B -> 10B = 0.145005 + + ------------------------------------------------------------- + Excitation n. 13: 22.788529 eV f = 0.0056 = 1.1013 + ------------------------------------------------------------- + 1A -> 5A = 0.175514 + 1A -> 6A = 0.131899 + 1A -> 8A = 0.660581 + 1A -> 9A = -0.120730 + 1B -> 5B = 0.214254 + 1B -> 8B = -0.671520 + + ------------------------------------------------------------- + Excitation n. 14: 22.788529 eV f = 0.0056 = 1.1013 + ------------------------------------------------------------- + 1A -> 5A = 0.131899 + 1A -> 6A = -0.175514 + 1A -> 8A = -0.120730 + 1A -> 9A = -0.660581 + 1B -> 6B = 0.214254 + 1B -> 9B = -0.671520 + + ------------------------------------------------------------- + Excitation n. 15: 22.969575 eV f = 0.0000 = 0.8777 + ------------------------------------------------------------- + 1A -> 5A = -0.146172 + 1A -> 6A = -0.112859 + 1A -> 8A = -0.672468 + 1A -> 9A = 0.113867 + 1B -> 5B = 0.180726 + 1B -> 8B = -0.682004 + + ------------------------------------------------------------- + Excitation n. 16: 22.969575 eV f = 0.0000 = 0.8777 + ------------------------------------------------------------- + 1A -> 5A = -0.112859 + 1A -> 6A = 0.146172 + 1A -> 8A = 0.113867 + 1A -> 9A = 0.672468 + 1B -> 6B = 0.180726 + 1B -> 9B = -0.682004 + + ------------------------------------------------------------- + Excitation n. 17: 27.734194 eV f = 0.0000 = 1.1851 + ------------------------------------------------------------- + 1A -> 7A = -0.138080 + 1A -> 10A = 0.684275 + 1B -> 7B = 0.138080 + 1B -> 10B = -0.684275 + + ------------------------------------------------------------- + Excitation n. 18: 27.989594 eV f = 0.0323 = 0.8104 + ------------------------------------------------------------- + 1A -> 7A = -0.132211 + 1A -> 10A = 0.685880 + 1B -> 7B = -0.132211 + 1B -> 10B = 0.685880 + + ------------------------------------------------------------- + Excitation n. 19: 33.711861 eV f = 0.0012 = 1.0573 + ------------------------------------------------------------- + 1A -> 11A = 0.685984 + 1A -> 12A = -0.132215 + 1B -> 11B = 0.685984 + 1B -> 12B = -0.132215 + + ------------------------------------------------------------- + Excitation n. 20: 33.834862 eV f = 0.0000 = 0.9639 + ------------------------------------------------------------- + 1A -> 11A = -0.679737 + 1A -> 12A = 0.165066 + 1B -> 11B = 0.679737 + 1B -> 12B = -0.165066 + +Thomas-Reiche-Kuhn sum rule = 2.109492 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.157 seconds + diff --git a/output/H2/CIS/h2_cis_quack_36.out b/output/H2/CIS/h2_cis_quack_36.out new file mode 100644 index 0000000..4e64323 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_36.out @@ -0,0 +1,2616 @@ +210 significant shell pairs computed in 0.000096 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.690451 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 4.2518837823 + + ------------------ + Nuclear repulsion energy = 0.2351898714 + ------------------ + + 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 = 1.132 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8763549219 | -0.4510070083 | 1.000000 | + | 2 | -0.9109577083 | -0.4277517406 | 0.043297 | + | 3 | -0.9364325713 | -0.4558482236 | 0.056627 | + | 4 | -0.9685769553 | -0.5098722894 | 0.053468 | + | 5 | -0.9903098248 | -0.5593222700 | 0.035405 | + | 6 | -0.9986832284 | -0.5895162684 | 0.018812 | + | 7 | -1.0010169674 | -0.6050159995 | 0.009080 | + | 8 | -1.0015781063 | -0.6125348538 | 0.004232 | + | 9 | -1.0017048886 | -0.6161135603 | 0.001951 | + | 10 | -1.0017327949 | -0.6178023055 | 0.000898 | + | 11 | -1.0017388693 | -0.6185951466 | 0.000414 | + | 12 | -1.0017401852 | -0.6189661195 | 0.000191 | + | 13 | -1.0017404696 | -0.6191393015 | 0.000088 | + | 14 | -1.0017405310 | -0.6192200222 | 0.000041 | + | 15 | -1.0017405443 | -0.6192576062 | 0.000019 | + | 16 | -1.0017405471 | -0.6192750929 | 0.000009 | + | 17 | -1.0017405478 | -0.6192832248 | 0.000004 | + | 18 | -1.0017405479 | -0.6192870052 | 0.000002 | + | 19 | -1.0017405479 | -0.6192887622 | 0.000001 | + | 20 | -1.0017405479 | -0.6192895787 | 0.000000 | + | 21 | -1.0017405479 | -0.6192899581 | 0.000000 | + | 22 | -1.0017405479 | -0.6192901343 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4750476637 au + One-electron a energy: -0.7375238319 au + One-electron b energy: -0.7375238319 au + Kinetic energy: 0.9877145892 au + Kinetic a energy: 0.4938572946 au + Kinetic b energy: 0.4938572946 au + Potential energy: -2.4627622529 au + Potential a energy: -1.2313811265 au + Potential b energy: -1.2313811265 au + ------------------------------------------------- + Two-electron energy: 0.2381172444 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2381172444 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8574073787 au + Hartree aa energy: 0.3096450672 au + Hartree ab energy: 0.2381172444 au + Hartree bb energy: 0.3096450672 au + Exchange energy: -0.6192901343 au + Exchange a energy: -0.3096450672 au + Exchange b energy: -0.3096450672 au + ------------------------------------------------- + Electronic energy: -1.2369304193 au + Nuclear repulsion: 0.2351898714 au + UHF energy: -1.0017405479 au + ------------------------------------------------- + UHF HOMO a energy: -13.589545 eV + UHF LUMO a energy: 1.481689 eV + UHF HOMOa-LUMOa gap: 15.071234 eV + ------------------------------------------------- + UHF HOMO b energy: -13.589545 eV + UHF LUMO b energy: 1.481689 eV + UHF HOMOb-LUMOb gap : 15.071234 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.193797 + (exact) : 0.000000 + : 0.953186 + ------------------------------------------------- + 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 -1.00451937 0.16365515 -0.10496034 0.09010793 0.00000000 + 2 0.00592888 0.00354829 -0.25087418 -0.03044867 0.00000000 + 3 0.00585606 0.03079444 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-0.21044446 1.72081065 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -1.66936395 -0.01041508 0.03657634 + 69 -0.09540906 0.78016273 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -3.70971570 -0.03332613 0.09127269 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49940656 + 2 0.05445108 + 3 0.25208143 + 4 0.35152368 + 5 0.44979481 + 6 0.44979481 + 7 0.47434642 + 8 0.58230270 + 9 0.58230270 + 10 0.79927355 + 11 1.12440681 + 12 1.23884820 + 13 1.81357281 + 14 1.81357281 + 15 1.86043173 + 16 1.89138055 + 17 1.89138055 + 18 1.94302575 + 19 2.02149693 + 20 2.02149693 + 21 2.03908065 + 22 2.06529091 + 23 2.06529091 + 24 2.11455458 + 25 2.11455458 + 26 2.22869081 + 27 2.22869081 + 28 2.68064674 + 29 3.08901049 + 30 3.16057657 + 31 4.38162991 + 32 4.42992939 + 33 4.42992939 + 34 4.49988607 + 35 4.49988607 + 36 4.72360001 + 37 6.05013597 + 38 6.05412593 + 39 6.05412593 + 40 6.05420193 + 41 6.05420193 + 42 6.05486635 + 43 6.05486635 + 44 6.08537861 + 45 6.08537861 + 46 6.08542194 + 47 6.08542194 + 48 6.09336827 + 49 6.09336827 + 50 6.14841707 + 51 8.04868142 + 52 8.08128989 + 53 8.08128989 + 54 8.11839243 + 55 8.11839243 + 56 8.16431123 + 57 8.16431123 + 58 8.22933932 + 59 8.22933932 + 60 8.57101056 + 61 9.64205149 + 62 9.66601139 + 63 9.69875381 + 64 9.69875381 + 65 9.71962994 + 66 9.75246210 + 67 9.75246210 + 68 9.91037972 + 69 22.26698559 + 70 22.91831539 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49940656 + 2 0.05445108 + 3 0.25208143 + 4 0.35152368 + 5 0.44979481 + 6 0.44979481 + 7 0.47434642 + 8 0.58230270 + 9 0.58230270 + 10 0.79927355 + 11 1.12440681 + 12 1.23884820 + 13 1.81357281 + 14 1.81357281 + 15 1.86043173 + 16 1.89138055 + 17 1.89138055 + 18 1.94302575 + 19 2.02149693 + 20 2.02149693 + 21 2.03908065 + 22 2.06529091 + 23 2.06529091 + 24 2.11455458 + 25 2.11455458 + 26 2.22869081 + 27 2.22869081 + 28 2.68064674 + 29 3.08901049 + 30 3.16057657 + 31 4.38162991 + 32 4.42992939 + 33 4.42992939 + 34 4.49988607 + 35 4.49988607 + 36 4.72360001 + 37 6.05013597 + 38 6.05412593 + 39 6.05412593 + 40 6.05420193 + 41 6.05420193 + 42 6.05486635 + 43 6.05486635 + 44 6.08537861 + 45 6.08537861 + 46 6.08542194 + 47 6.08542194 + 48 6.09336827 + 49 6.09336827 + 50 6.14841707 + 51 8.04868142 + 52 8.08128989 + 53 8.08128989 + 54 8.11839243 + 55 8.11839243 + 56 8.16431123 + 57 8.16431123 + 58 8.22933932 + 59 8.22933932 + 60 8.57101056 + 61 9.64205149 + 62 9.66601139 + 63 9.69875381 + 64 9.69875381 + 65 9.71962994 + 66 9.75246210 + 67 9.75246210 + 68 9.91037972 + 69 22.26698559 + 70 22.91831539 + + Total CPU time for UHF = 1.833 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.458 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.325474 | 8.856589 | + | 2 | 0.337902 | 9.194770 | + | 3 | 0.464358 | 12.635826 | + | 4 | 0.478884 | 13.031111 | + | 5 | 0.576207 | 15.679401 | + | 6 | 0.576207 | 15.679401 | + | 7 | 0.604565 | 16.451053 | + | 8 | 0.604565 | 16.451053 | + | 9 | 0.624882 | 17.003897 | + | 10 | 0.644764 | 17.544910 | + | 11 | 0.659910 | 17.957068 | + | 12 | 0.667226 | 18.156153 | + | 13 | 0.839313 | 22.838875 | + | 14 | 0.839313 | 22.838875 | + | 15 | 0.845175 | 22.998383 | + | 16 | 0.845175 | 22.998383 | + | 17 | 1.012043 | 27.539101 | + | 18 | 1.020846 | 27.778640 | + | 19 | 1.235637 | 33.623398 | + | 20 | 1.239856 | 33.738205 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.974335 0.949329 0.213853 + 3 -0.000000 0.000000 0.498305 0.248308 0.076869 + 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 0.563834 1.215065 0.000000 1.794291 0.723177 + 8 -1.215065 0.563834 0.000000 1.794291 0.723177 + 9 -0.000000 0.000000 -0.799696 0.639514 0.266414 + 10 -0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 -0.371359 0.137907 0.060671 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.025874 -0.089745 0.000000 0.008724 0.004881 + 14 0.089745 0.025874 0.000000 0.008724 0.004881 + 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 0.222606 0.049553 0.033724 + 19 0.000000 -0.000000 -0.033058 0.001093 0.000900 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.856589 eV f = 0.0000 = 0.2194 + ------------------------------------------------------------- + 1A -> 2A = 0.692314 + 1B -> 2B = -0.692314 + + ------------------------------------------------------------- + Excitation n. 2: 9.194770 eV f = 0.2139 = 0.1883 + ------------------------------------------------------------- + 1A -> 2A = -0.692493 + 1A -> 7A = -0.109821 + 1B -> 2B = -0.692493 + 1B -> 7B = 0.109821 + + ------------------------------------------------------------- + Excitation n. 3: 12.635826 eV f = 0.0769 = 1.0516 + ------------------------------------------------------------- + 1A -> 3A = -0.695985 + 1B -> 3B = 0.695985 + + ------------------------------------------------------------- + Excitation n. 4: 13.031111 eV f = 0.0000 = 0.9997 + ------------------------------------------------------------- + 1A -> 3A = -0.699589 + 1B -> 3B = -0.699589 + + ------------------------------------------------------------- + Excitation n. 5: 15.679401 eV f = 0.0000 = 1.1083 + ------------------------------------------------------------- + 1A -> 5A = 0.680387 + 1A -> 9A = -0.185306 + 1B -> 5B = 0.182659 + 1B -> 6B = -0.655977 + 1B -> 9B = 0.171518 + + ------------------------------------------------------------- + Excitation n. 6: 15.679401 eV f = 0.0000 = 1.1083 + ------------------------------------------------------------- + 1A -> 6A = 0.680387 + 1A -> 8A = 0.185306 + 1B -> 5B = 0.655977 + 1B -> 6B = 0.182659 + 1B -> 8B = -0.171518 + + ------------------------------------------------------------- + Excitation n. 7: 16.451053 eV f = 0.7232 = 0.9103 + ------------------------------------------------------------- + 1A -> 5A = 0.151606 + 1A -> 6A = -0.653780 + 1A -> 8A = -0.201318 + 1B -> 5B = 0.575804 + 1B -> 6B = 0.344765 + 1B -> 8B = -0.170896 + 1B -> 9B = -0.138948 + + ------------------------------------------------------------- + Excitation n. 8: 16.451053 eV f = 0.7232 = 0.9103 + ------------------------------------------------------------- + 1A -> 5A = -0.653780 + 1A -> 6A = -0.151606 + 1A -> 9A = 0.201318 + 1B -> 5B = 0.344765 + 1B -> 6B = -0.575804 + 1B -> 8B = -0.138948 + 1B -> 9B = 0.170896 + + ------------------------------------------------------------- + Excitation n. 9: 17.003897 eV f = 0.2664 = 1.1078 + ------------------------------------------------------------- + 1A -> 2A = 0.131731 + 1A -> 3A = -0.104733 + 1A -> 4A = -0.321833 + 1A -> 7A = -0.595326 + 1A -> 10A = 0.105792 + 1B -> 2B = 0.131731 + 1B -> 3B = 0.104733 + 1B -> 4B = 0.321833 + 1B -> 7B = 0.595326 + 1B -> 10B = 0.105792 + + ------------------------------------------------------------- + Excitation n. 10: 17.544910 eV f = 0.0000 = 0.9343 + ------------------------------------------------------------- + 1A -> 2A = -0.123813 + 1A -> 4A = 0.613179 + 1A -> 7A = 0.325924 + 1B -> 2B = 0.123813 + 1B -> 4B = 0.613179 + 1B -> 7B = 0.325924 + + ------------------------------------------------------------- + Excitation n. 11: 17.957068 eV f = 0.0607 = 0.8506 + ------------------------------------------------------------- + 1A -> 4A = 0.621498 + 1A -> 7A = -0.322942 + 1B -> 4B = -0.621498 + 1B -> 7B = 0.322942 + + ------------------------------------------------------------- + Excitation n. 12: 18.156153 eV f = 0.0000 = 0.7697 + ------------------------------------------------------------- + 1A -> 4A = -0.334786 + 1A -> 7A = 0.602551 + 1A -> 10A = -0.143789 + 1B -> 4B = -0.334786 + 1B -> 7B = 0.602551 + 1B -> 10B = 0.143789 + + ------------------------------------------------------------- + Excitation n. 13: 22.838875 eV f = 0.0049 = 1.0886 + ------------------------------------------------------------- + 1A -> 5A = -0.103612 + 1A -> 6A = -0.195525 + 1A -> 8A = 0.641542 + 1A -> 9A = -0.196665 + 1B -> 5B = 0.217877 + 1B -> 8B = 0.670654 + + ------------------------------------------------------------- + Excitation n. 14: 22.838875 eV f = 0.0049 = 1.0886 + ------------------------------------------------------------- + 1A -> 5A = -0.195525 + 1A -> 6A = 0.103612 + 1A -> 8A = -0.196665 + 1A -> 9A = -0.641542 + 1B -> 6B = -0.217877 + 1B -> 9B = -0.670654 + + ------------------------------------------------------------- + Excitation n. 15: 22.998383 eV f = 0.0000 = 0.8925 + ------------------------------------------------------------- + 1A -> 5A = -0.126119 + 1A -> 6A = -0.139651 + 1A -> 8A = 0.582556 + 1A -> 9A = -0.352926 + 1B -> 5B = -0.171594 + 1B -> 8B = -0.654646 + 1B -> 9B = 0.188060 + + ------------------------------------------------------------- + Excitation n. 16: 22.998383 eV f = 0.0000 = 0.8925 + ------------------------------------------------------------- + 1A -> 5A = -0.139651 + 1A -> 6A = 0.126119 + 1A -> 8A = -0.352926 + 1A -> 9A = -0.582556 + 1B -> 6B = 0.171594 + 1B -> 8B = 0.188060 + 1B -> 9B = 0.654646 + + ------------------------------------------------------------- + Excitation n. 17: 27.539101 eV f = 0.0000 = 1.1704 + ------------------------------------------------------------- + 1A -> 7A = -0.140715 + 1A -> 10A = -0.683996 + 1B -> 7B = -0.140715 + 1B -> 10B = 0.683996 + + ------------------------------------------------------------- + Excitation n. 18: 27.778640 eV f = 0.0337 = 0.8242 + ------------------------------------------------------------- + 1A -> 7A = -0.135437 + 1A -> 10A = -0.685532 + 1B -> 7B = 0.135437 + 1B -> 10B = -0.685532 + + ------------------------------------------------------------- + Excitation n. 19: 33.623398 eV f = 0.0009 = 1.0551 + ------------------------------------------------------------- + 1A -> 11A = 0.684788 + 1A -> 12A = 0.139547 + 1B -> 11B = -0.684788 + 1B -> 12B = -0.139547 + + ------------------------------------------------------------- + Excitation n. 20: 33.738205 eV f = 0.0000 = 0.9623 + ------------------------------------------------------------- + 1A -> 11A = -0.678940 + 1A -> 12A = -0.168912 + 1B -> 11B = -0.678940 + 1B -> 12B = -0.168912 + +Thomas-Reiche-Kuhn sum rule = 2.108548 + + Total CPU time for CIS = 0.010 seconds + + Total CPU time for QuAcK = 19.435 seconds + diff --git a/output/H2/CIS/h2_cis_quack_37.out b/output/H2/CIS/h2_cis_quack_37.out new file mode 100644 index 0000000..8f43117 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_37.out @@ -0,0 +1,2616 @@ +210 significant shell pairs computed in 0.000155 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 5.185307 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 4.3463700886 + + ------------------ + Nuclear repulsion energy = 0.2300770481 + ------------------ + + 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 = 1.154 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8714858351 | -0.4464701442 | 1.000000 | + | 2 | -0.9068659630 | -0.4250279273 | 0.045424 | + | 3 | -0.9351815202 | -0.4569941594 | 0.059230 | + | 4 | -0.9698067609 | -0.5149303050 | 0.053827 | + | 5 | -0.9913328606 | -0.5646188549 | 0.033816 | + | 6 | -0.9989147251 | -0.5932934854 | 0.017204 | + | 7 | -1.0008829147 | -0.6074914245 | 0.008039 | + | 8 | -1.0013312280 | -0.6142150864 | 0.003652 | + | 9 | -1.0014281343 | -0.6173543501 | 0.001647 | + | 10 | -1.0014486464 | -0.6188100675 | 0.000743 | + | 11 | -1.0014529513 | -0.6194820981 | 0.000336 | + | 12 | -1.0014538517 | -0.6197913640 | 0.000152 | + | 13 | -1.0014540397 | -0.6199333689 | 0.000069 | + | 14 | -1.0014540789 | -0.6199984703 | 0.000031 | + | 15 | -1.0014540871 | -0.6200282828 | 0.000014 | + | 16 | -1.0014540888 | -0.6200419244 | 0.000007 | + | 17 | -1.0014540892 | -0.6200481633 | 0.000003 | + | 18 | -1.0014540892 | -0.6200510154 | 0.000001 | + | 19 | -1.0014540893 | -0.6200523190 | 0.000001 | + | 20 | -1.0014540893 | -0.6200529146 | 0.000000 | + | 21 | -1.0014540893 | -0.6200531868 | 0.000000 | + | 22 | -1.0014540893 | -0.6200533111 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4640789823 au + One-electron a energy: -0.7320394911 au + One-electron b energy: -0.7320394911 au + Kinetic energy: 0.9893321923 au + Kinetic a energy: 0.4946660961 au + Kinetic b energy: 0.4946660961 au + Potential energy: -2.4534111746 au + Potential a energy: -1.2267055873 au + Potential b energy: -1.2267055873 au + ------------------------------------------------- + Two-electron energy: 0.2325478449 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2325478449 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8526011560 au + Hartree aa energy: 0.3100266556 au + Hartree ab energy: 0.2325478449 au + Hartree bb energy: 0.3100266556 au + Exchange energy: -0.6200533111 au + Exchange a energy: -0.3100266556 au + Exchange b energy: -0.3100266556 au + ------------------------------------------------- + Electronic energy: -1.2315311374 au + Nuclear repulsion: 0.2300770481 au + UHF energy: -1.0014540893 au + ------------------------------------------------- + UHF HOMO a energy: -13.591859 eV + UHF LUMO a energy: 1.464666 eV + UHF HOMOa-LUMOa gap: 15.056526 eV + ------------------------------------------------- + UHF HOMO b energy: -13.591859 eV + UHF LUMO b energy: 1.464666 eV + UHF HOMOb-LUMOb gap : 15.056526 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.199577 + (exact) : 0.000000 + : 0.959535 + ------------------------------------------------- + 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 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000 + 2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000 + 3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000 + 4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214 + 7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.56536162 + 9 0.00000000 0.00000000 0.00000000 0.00000000 1.62102233 + 10 -0.00227061 0.00272523 -0.14921945 -0.38289894 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.88066351 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.91197791 + 13 0.00222955 -0.01585699 0.10452714 0.25708251 0.00000000 + 14 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00100924 + 17 0.00075569 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0.00000000 0.00000000 0.64883888 -0.00697482 0.06573166 + 49 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00150658 0.02486566 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734 + 53 0.02486566 0.00150658 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.01784326 -3.54136084 3.52507844 + 55 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00159820 -0.02637778 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929 + 59 -0.02637778 -0.00159820 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 -0.05913048 -3.34772344 3.25908089 + 61 -0.09301277 1.53514743 0.00000000 0.00000000 0.00000000 + 62 0.68653880 0.04159658 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170 + 64 -0.04159658 0.68653880 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.04229388 0.69804758 0.00000000 0.00000000 0.00000000 + 67 1.53514743 0.09301277 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170 + 69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49949163 + 2 0.05382550 + 3 0.25239122 + 4 0.35219241 + 5 0.45160312 + 6 0.45160312 + 7 0.46831534 + 8 0.57890535 + 9 0.57890535 + 10 0.78947633 + 11 1.12034444 + 12 1.23807611 + 13 1.81223015 + 14 1.81223015 + 15 1.89138521 + 16 1.89138521 + 17 1.89268541 + 18 1.93843925 + 19 2.01634765 + 20 2.03298696 + 21 2.03298696 + 22 2.06619429 + 23 2.06619429 + 24 2.11376006 + 25 2.11376006 + 26 2.21034590 + 27 2.21034590 + 28 2.63761967 + 29 3.09084108 + 30 3.16248867 + 31 4.42005277 + 32 4.43114653 + 33 4.43114653 + 34 4.49720545 + 35 4.49720545 + 36 4.68927684 + 37 6.05423248 + 38 6.05423248 + 39 6.05426994 + 40 6.05426994 + 41 6.05560165 + 42 6.05632344 + 43 6.05632344 + 44 6.08550673 + 45 6.08550673 + 46 6.08556479 + 47 6.08556479 + 48 6.09097054 + 49 6.09097054 + 50 6.13645310 + 51 8.04934922 + 52 8.08911191 + 53 8.08911191 + 54 8.11893995 + 55 8.11893995 + 56 8.16407553 + 57 8.16407553 + 58 8.21611718 + 59 8.21611718 + 60 8.52296345 + 61 9.65776622 + 62 9.66316166 + 63 9.70013534 + 64 9.70013534 + 65 9.71909673 + 66 9.75100995 + 67 9.75100995 + 68 9.88808752 + 69 22.32838755 + 70 22.86006697 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49949163 + 2 0.05382550 + 3 0.25239122 + 4 0.35219241 + 5 0.45160312 + 6 0.45160312 + 7 0.46831534 + 8 0.57890535 + 9 0.57890535 + 10 0.78947633 + 11 1.12034444 + 12 1.23807611 + 13 1.81223015 + 14 1.81223015 + 15 1.89138521 + 16 1.89138521 + 17 1.89268541 + 18 1.93843925 + 19 2.01634765 + 20 2.03298696 + 21 2.03298696 + 22 2.06619429 + 23 2.06619429 + 24 2.11376006 + 25 2.11376006 + 26 2.21034590 + 27 2.21034590 + 28 2.63761967 + 29 3.09084108 + 30 3.16248867 + 31 4.42005277 + 32 4.43114653 + 33 4.43114653 + 34 4.49720545 + 35 4.49720545 + 36 4.68927684 + 37 6.05423248 + 38 6.05423248 + 39 6.05426994 + 40 6.05426994 + 41 6.05560165 + 42 6.05632344 + 43 6.05632344 + 44 6.08550673 + 45 6.08550673 + 46 6.08556479 + 47 6.08556479 + 48 6.09097054 + 49 6.09097054 + 50 6.13645310 + 51 8.04934922 + 52 8.08911191 + 53 8.08911191 + 54 8.11893995 + 55 8.11893995 + 56 8.16407553 + 57 8.16407553 + 58 8.21611718 + 59 8.21611718 + 60 8.52296345 + 61 9.65776622 + 62 9.66316166 + 63 9.70013534 + 64 9.70013534 + 65 9.71909673 + 66 9.75100995 + 67 9.75100995 + 68 9.88808752 + 69 22.32838755 + 70 22.86006697 + + Total CPU time for UHF = 1.878 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.228 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.328879 | 8.949242 | + | 2 | 0.339670 | 9.242893 | + | 3 | 0.465328 | 12.662222 | + | 4 | 0.478882 | 13.031036 | + | 5 | 0.578050 | 15.729547 | + | 6 | 0.578050 | 15.729547 | + | 7 | 0.604417 | 16.447027 | + | 8 | 0.604417 | 16.447027 | + | 9 | 0.622058 | 16.927054 | + | 10 | 0.646061 | 17.580204 | + | 11 | 0.660997 | 17.986633 | + | 12 | 0.663659 | 18.059093 | + | 13 | 0.841290 | 22.892680 | + | 14 | 0.841290 | 22.892680 | + | 15 | 0.846437 | 23.032735 | + | 16 | 0.846437 | 23.032735 | + | 17 | 1.004886 | 27.344335 | + | 18 | 1.013144 | 27.569053 | + | 19 | 1.232550 | 33.539394 | + | 20 | 1.236478 | 33.646282 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.944417 0.891923 0.201973 + 3 0.000000 0.000000 0.504006 0.254022 0.078803 + 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 0.702506 -1.140458 -0.000000 1.794160 0.722947 + 8 1.140458 0.702506 -0.000000 1.794160 0.722947 + 9 0.000000 0.000000 0.847631 0.718478 0.297957 + 10 -0.000000 0.000000 0.000000 0.000000 0.000000 + 11 -0.000000 0.000000 -0.298015 0.088813 0.039137 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.086504 0.006525 -0.000000 0.007525 0.004221 + 14 0.006525 0.086504 0.000000 0.007525 0.004221 + 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 -0.227577 0.051791 0.034981 + 19 0.000000 0.000000 -0.028619 0.000819 0.000673 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.949242 eV f = 0.0000 = 0.2151 + ------------------------------------------------------------- + 1A -> 2A = -0.692577 + 1B -> 2B = 0.692577 + + ------------------------------------------------------------- + Excitation n. 2: 9.242893 eV f = 0.2020 = 0.1943 + ------------------------------------------------------------- + 1A -> 2A = 0.692850 + 1A -> 7A = 0.112121 + 1B -> 2B = 0.692850 + 1B -> 7B = -0.112121 + + ------------------------------------------------------------- + Excitation n. 3: 12.662222 eV f = 0.0788 = 1.0425 + ------------------------------------------------------------- + 1A -> 3A = 0.696113 + 1B -> 3B = -0.696113 + + ------------------------------------------------------------- + Excitation n. 4: 13.031036 eV f = 0.0000 = 1.0006 + ------------------------------------------------------------- + 1A -> 3A = 0.699410 + 1B -> 3B = 0.699410 + + ------------------------------------------------------------- + Excitation n. 5: 15.729547 eV f = 0.0000 = 1.0949 + ------------------------------------------------------------- + 1A -> 5A = 0.673781 + 1A -> 8A = 0.164432 + 1B -> 5B = -0.415714 + 1B -> 6B = 0.538339 + 1B -> 9B = -0.186011 + + ------------------------------------------------------------- + Excitation n. 6: 15.729547 eV f = 0.0000 = 1.0949 + ------------------------------------------------------------- + 1A -> 6A = -0.673781 + 1A -> 9A = -0.164432 + 1B -> 5B = 0.538339 + 1B -> 6B = 0.415714 + 1B -> 8B = 0.186011 + + ------------------------------------------------------------- + Excitation n. 7: 16.447027 eV f = 0.7229 = 0.9217 + ------------------------------------------------------------- + 1A -> 5A = 0.655213 + 1A -> 6A = -0.143660 + 1A -> 8A = 0.199473 + 1B -> 5B = 0.366964 + 1B -> 6B = -0.561498 + 1B -> 9B = 0.212156 + + ------------------------------------------------------------- + Excitation n. 8: 16.447027 eV f = 0.7229 = 0.9217 + ------------------------------------------------------------- + 1A -> 5A = 0.143660 + 1A -> 6A = 0.655213 + 1A -> 9A = 0.199473 + 1B -> 5B = 0.561498 + 1B -> 6B = 0.366964 + 1B -> 8B = 0.212156 + + ------------------------------------------------------------- + Excitation n. 9: 16.927054 eV f = 0.2980 = 1.1053 + ------------------------------------------------------------- + 1A -> 2A = 0.129951 + 1A -> 3A = -0.106098 + 1A -> 4A = 0.252824 + 1A -> 7A = -0.625872 + 1A -> 10A = 0.117645 + 1B -> 2B = 0.129951 + 1B -> 3B = 0.106098 + 1B -> 4B = -0.252824 + 1B -> 7B = 0.625872 + 1B -> 10B = -0.117645 + + ------------------------------------------------------------- + Excitation n. 10: 17.580204 eV f = 0.0000 = 0.9181 + ------------------------------------------------------------- + 1A -> 2A = -0.125006 + 1A -> 4A = -0.524591 + 1A -> 7A = 0.450708 + 1B -> 2B = 0.125006 + 1B -> 4B = -0.524591 + 1B -> 7B = 0.450708 + + ------------------------------------------------------------- + Excitation n. 11: 17.986633 eV f = 0.0391 = 0.8423 + ------------------------------------------------------------- + 1A -> 4A = 0.653157 + 1A -> 7A = 0.255625 + 1B -> 4B = -0.653157 + 1B -> 7B = -0.255625 + + ------------------------------------------------------------- + Excitation n. 12: 18.059093 eV f = 0.0000 = 0.7917 + ------------------------------------------------------------- + 1A -> 4A = 0.462735 + 1A -> 7A = 0.514668 + 1A -> 10A = -0.134319 + 1B -> 4B = 0.462735 + 1B -> 7B = 0.514668 + 1B -> 10B = -0.134319 + + ------------------------------------------------------------- + Excitation n. 13: 22.892680 eV f = 0.0042 = 1.0772 + ------------------------------------------------------------- + 1A -> 5A = 0.165997 + 1A -> 6A = 0.147831 + 1A -> 8A = -0.120008 + 1A -> 9A = -0.659907 + 1B -> 5B = 0.222020 + 1B -> 8B = -0.408891 + 1B -> 9B = -0.531684 + + ------------------------------------------------------------- + Excitation n. 14: 22.892680 eV f = 0.0042 = 1.0772 + ------------------------------------------------------------- + 1A -> 5A = 0.147831 + 1A -> 6A = -0.165997 + 1A -> 8A = -0.659907 + 1A -> 9A = 0.120008 + 1B -> 6B = -0.222020 + 1B -> 8B = 0.531684 + 1B -> 9B = -0.408891 + + ------------------------------------------------------------- + Excitation n. 15: 23.032735 eV f = 0.0000 = 0.9059 + ------------------------------------------------------------- + 1A -> 5A = 0.143598 + 1A -> 6A = 0.125843 + 1A -> 8A = -0.127076 + 1A -> 9A = -0.668420 + 1B -> 5B = -0.190633 + 1B -> 8B = 0.410463 + 1B -> 9B = 0.542636 + + ------------------------------------------------------------- + Excitation n. 16: 23.032735 eV f = 0.0000 = 0.9059 + ------------------------------------------------------------- + 1A -> 5A = -0.125843 + 1A -> 6A = 0.143598 + 1A -> 8A = 0.668420 + 1A -> 9A = -0.127076 + 1B -> 6B = -0.190633 + 1B -> 8B = 0.542636 + 1B -> 9B = -0.410463 + + ------------------------------------------------------------- + Excitation n. 17: 27.344335 eV f = 0.0000 = 1.1567 + ------------------------------------------------------------- + 1A -> 7A = -0.143472 + 1A -> 10A = -0.683722 + 1B -> 7B = -0.143472 + 1B -> 10B = -0.683722 + + ------------------------------------------------------------- + Excitation n. 18: 27.569053 eV f = 0.0350 = 0.8371 + ------------------------------------------------------------- + 1A -> 7A = -0.138742 + 1A -> 10A = -0.685192 + 1B -> 7B = 0.138742 + 1B -> 10B = 0.685192 + + ------------------------------------------------------------- + Excitation n. 19: 33.539394 eV f = 0.0007 = 1.0527 + ------------------------------------------------------------- + 1A -> 11A = -0.683710 + 1A -> 12A = 0.146126 + 1B -> 11B = 0.683710 + 1B -> 12B = -0.146126 + + ------------------------------------------------------------- + Excitation n. 20: 33.646282 eV f = 0.0000 = 0.9615 + ------------------------------------------------------------- + 1A -> 11A = -0.678270 + 1A -> 12A = 0.172343 + 1B -> 11B = -0.678270 + 1B -> 12B = 0.172343 + +Thomas-Reiche-Kuhn sum rule = 2.107859 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.268 seconds + diff --git a/output/H2/CIS/h2_cis_quack_38.out b/output/H2/CIS/h2_cis_quack_38.out new file mode 100644 index 0000000..3b9a446 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_38.out @@ -0,0 +1,2615 @@ +210 significant shell pairs computed in 0.000185 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.362948 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 4.4408563948 + + ------------------ + Nuclear repulsion energy = 0.2251817918 + ------------------ + + 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 = 1.177 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8667703314 | -0.4421812077 | 1.000000 | + | 2 | -0.9030237176 | -0.4225352424 | 0.047543 | + | 3 | -0.9343178790 | -0.4585039803 | 0.061681 | + | 4 | -0.9712148551 | -0.5200498695 | 0.053826 | + | 5 | -0.9922871141 | -0.5695180162 | 0.032123 | + | 6 | -0.9991015804 | -0.5966145021 | 0.015696 | + | 7 | -1.0007589137 | -0.6096126001 | 0.007120 | + | 8 | -1.0011182913 | -0.6156396520 | 0.003158 | + | 9 | -1.0011928964 | -0.6184056722 | 0.001396 | + | 10 | -1.0012081304 | -0.6196680952 | 0.000618 | + | 11 | -1.0012112216 | -0.6202419617 | 0.000274 | + | 12 | -1.0012118474 | -0.6205020414 | 0.000122 | + | 13 | -1.0012119740 | -0.6206196494 | 0.000055 | + | 14 | -1.0012119996 | -0.6206727461 | 0.000025 | + | 15 | -1.0012120047 | -0.6206966901 | 0.000011 | + | 16 | -1.0012120058 | -0.6207074787 | 0.000005 | + | 17 | -1.0012120060 | -0.6207123370 | 0.000002 | + | 18 | -1.0012120060 | -0.6207145238 | 0.000001 | + | 19 | -1.0012120060 | -0.6207155078 | 0.000000 | + | 20 | -1.0012120060 | -0.6207159505 | 0.000000 | + | 21 | -1.0012120060 | -0.6207161496 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4536602468 au + One-electron a energy: -0.7268301234 au + One-electron b energy: -0.7268301234 au + Kinetic energy: 0.9907395775 au + Kinetic a energy: 0.4953697888 au + Kinetic b energy: 0.4953697888 au + Potential energy: -2.4443998243 au + Potential a energy: -1.2221999121 au + Potential b energy: -1.2221999121 au + ------------------------------------------------- + Two-electron energy: 0.2272664490 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2272664490 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8479825986 au + Hartree aa energy: 0.3103580748 au + Hartree ab energy: 0.2272664490 au + Hartree bb energy: 0.3103580748 au + Exchange energy: -0.6207161496 au + Exchange a energy: -0.3103580748 au + Exchange b energy: -0.3103580748 au + ------------------------------------------------- + Electronic energy: -1.2263937978 au + Nuclear repulsion: 0.2251817918 au + UHF energy: -1.0012120060 au + ------------------------------------------------- + UHF HOMO a energy: -13.593819 eV + UHF LUMO a energy: 1.448535 eV + UHF HOMOa-LUMOa gap: 15.042354 eV + ------------------------------------------------- + UHF HOMO b energy: -13.593819 eV + UHF LUMO b energy: 1.448535 eV + UHF HOMOb-LUMOb gap : 15.042354 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.204563 + (exact) : 0.000000 + : 0.965024 + ------------------------------------------------- + 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 0.04362899 -0.73767188 -0.01444502 -0.00088850 0.00000000 + 2 -0.00402131 -0.02123030 0.01085820 -0.37132752 0.00000000 + 3 -0.01334761 0.77678196 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51 0.00512351 0.01150490 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 0.00035046 -3.45957846 3.57714265 + 53 0.01150490 -0.00512351 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.03696071 -3.44877828 3.61348232 + 55 0.00000000 0.00000000 0.03976683 -3.21832089 3.43163777 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00480951 -0.01079981 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.03976683 -3.21832089 3.43163777 + 59 -0.01079981 0.00480951 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.10197219 -3.27822407 3.33329266 + 61 2.00962330 4.51263337 0.00000000 0.00000000 0.00000000 + 62 2.01811100 -0.89873086 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 + 64 0.89873086 2.01811100 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.90060570 2.02232097 0.00000000 0.00000000 0.00000000 + 67 4.51263337 -2.00962330 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 + 69 2.02232097 -0.90060570 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49956365 + 2 0.05323268 + 3 0.25264470 + 4 0.35285605 + 5 0.45343940 + 6 0.45343940 + 7 0.46245645 + 8 0.57569654 + 9 0.57569654 + 10 0.77972206 + 11 1.11670368 + 12 1.23752285 + 13 1.81128463 + 14 1.81128463 + 15 1.89195657 + 16 1.89195657 + 17 1.89281210 + 18 1.96209220 + 19 1.99515260 + 20 2.04268630 + 21 2.04268630 + 22 2.06681269 + 23 2.06681269 + 24 2.11324720 + 25 2.11324720 + 26 2.19381821 + 27 2.19381821 + 28 2.59672567 + 29 3.09130133 + 30 3.16307287 + 31 4.43161791 + 32 4.43161791 + 33 4.45966739 + 34 4.49519869 + 35 4.49519869 + 36 4.65472776 + 37 6.05431605 + 38 6.05431605 + 39 6.05433581 + 40 6.05433581 + 41 6.05679526 + 42 6.05679526 + 43 6.06088832 + 44 6.08563802 + 45 6.08563802 + 46 6.08569389 + 47 6.08569389 + 48 6.08956064 + 49 6.08956064 + 50 6.12793514 + 51 8.05462856 + 52 8.09616652 + 53 8.09616652 + 54 8.11933657 + 55 8.11933657 + 56 8.16397491 + 57 8.16397491 + 58 8.20479485 + 59 8.20479485 + 60 8.47791727 + 61 9.65661116 + 62 9.67944199 + 63 9.70103372 + 64 9.70103372 + 65 9.72212751 + 66 9.74986610 + 67 9.74986610 + 68 9.86514766 + 69 22.39478410 + 70 22.79998413 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49956365 + 2 0.05323268 + 3 0.25264470 + 4 0.35285605 + 5 0.45343940 + 6 0.45343940 + 7 0.46245645 + 8 0.57569654 + 9 0.57569654 + 10 0.77972206 + 11 1.11670368 + 12 1.23752285 + 13 1.81128463 + 14 1.81128463 + 15 1.89195657 + 16 1.89195657 + 17 1.89281210 + 18 1.96209220 + 19 1.99515260 + 20 2.04268630 + 21 2.04268630 + 22 2.06681269 + 23 2.06681269 + 24 2.11324720 + 25 2.11324720 + 26 2.19381821 + 27 2.19381821 + 28 2.59672567 + 29 3.09130133 + 30 3.16307287 + 31 4.43161791 + 32 4.43161791 + 33 4.45966739 + 34 4.49519869 + 35 4.49519869 + 36 4.65472776 + 37 6.05431605 + 38 6.05431605 + 39 6.05433581 + 40 6.05433581 + 41 6.05679526 + 42 6.05679526 + 43 6.06088832 + 44 6.08563802 + 45 6.08563802 + 46 6.08569389 + 47 6.08569389 + 48 6.08956064 + 49 6.08956064 + 50 6.12793514 + 51 8.05462856 + 52 8.09616652 + 53 8.09616652 + 54 8.11933657 + 55 8.11933657 + 56 8.16397491 + 57 8.16397491 + 58 8.20479485 + 59 8.20479485 + 60 8.47791727 + 61 9.65661116 + 62 9.67944199 + 63 9.70103372 + 64 9.70103372 + 65 9.72212751 + 66 9.74986610 + 67 9.74986610 + 68 9.86514766 + 69 22.39478410 + 70 22.79998413 + + Total CPU time for UHF = 1.716 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 17.387 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.332135 | 9.037858 | + | 2 | 0.341495 | 9.292546 | + | 3 | 0.466253 | 12.687396 | + | 4 | 0.478878 | 13.030934 | + | 5 | 0.579783 | 15.776705 | + | 6 | 0.579783 | 15.776705 | + | 7 | 0.604305 | 16.443963 | + | 8 | 0.604305 | 16.443963 | + | 9 | 0.618789 | 16.838111 | + | 10 | 0.645138 | 17.555096 | + | 11 | 0.662457 | 18.026380 | + | 12 | 0.662739 | 18.034035 | + | 13 | 0.843384 | 22.949638 | + | 14 | 0.843384 | 22.949638 | + | 15 | 0.847887 | 23.072186 | + | 16 | 0.847887 | 23.072186 | + | 17 | 0.997827 | 27.152246 | + | 18 | 1.005578 | 27.363158 | + | 19 | 1.229726 | 33.462556 | + | 20 | 1.233370 | 33.561710 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.915602 0.838327 0.190856 + 3 -0.000000 -0.000000 -0.508255 0.258323 0.080296 + 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 -1.335064 0.108061 -0.000000 1.794072 0.722777 + 8 0.108061 1.335064 -0.000000 1.794072 0.722777 + 9 0.000000 0.000000 -0.883839 0.781172 0.322254 + 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 -0.236311 0.055843 0.024673 + 13 0.078871 0.013004 0.000000 0.006390 0.003593 + 14 0.013004 -0.078871 -0.000000 0.006390 0.003593 + 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 -0.232062 0.053853 0.036102 + 19 -0.000000 0.000000 -0.024300 0.000591 0.000484 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.037858 eV f = 0.0000 = 0.2124 + ------------------------------------------------------------- + 1A -> 2A = 0.692773 + 1B -> 2B = 0.692773 + + ------------------------------------------------------------- + Excitation n. 2: 9.292546 eV f = 0.1909 = 0.2002 + ------------------------------------------------------------- + 1A -> 2A = 0.693141 + 1A -> 7A = 0.114273 + 1B -> 2B = -0.693141 + 1B -> 7B = -0.114273 + + ------------------------------------------------------------- + Excitation n. 3: 12.687396 eV f = 0.0803 = 1.0346 + ------------------------------------------------------------- + 1A -> 3A = -0.696192 + 1B -> 3B = 0.696192 + + ------------------------------------------------------------- + Excitation n. 4: 13.030934 eV f = 0.0000 = 1.0010 + ------------------------------------------------------------- + 1A -> 3A = -0.699165 + 1B -> 3B = -0.699165 + + ------------------------------------------------------------- + Excitation n. 5: 15.776705 eV f = 0.0000 = 1.0829 + ------------------------------------------------------------- + 1A -> 5A = 0.130719 + 1A -> 6A = -0.666922 + 1A -> 9A = 0.173008 + 1B -> 5B = -0.246580 + 1B -> 6B = 0.633301 + 1B -> 8B = -0.141450 + 1B -> 9B = 0.129997 + + ------------------------------------------------------------- + Excitation n. 6: 15.776705 eV f = 0.0000 = 1.0829 + ------------------------------------------------------------- + 1A -> 5A = 0.666922 + 1A -> 6A = 0.130719 + 1A -> 8A = -0.173008 + 1B -> 5B = -0.633301 + 1B -> 6B = -0.246580 + 1B -> 8B = 0.129997 + 1B -> 9B = 0.141450 + + ------------------------------------------------------------- + Excitation n. 7: 16.443963 eV f = 0.7228 = 0.9319 + ------------------------------------------------------------- + 1A -> 5A = -0.654235 + 1A -> 6A = 0.147626 + 1A -> 8A = 0.221355 + 1B -> 5B = -0.670030 + 1B -> 9B = 0.209696 + + ------------------------------------------------------------- + Excitation n. 8: 16.443963 eV f = 0.7228 = 0.9319 + ------------------------------------------------------------- + 1A -> 5A = 0.147626 + 1A -> 6A = 0.654235 + 1A -> 9A = -0.221355 + 1B -> 6B = 0.670030 + 1B -> 8B = -0.209696 + + ------------------------------------------------------------- + Excitation n. 9: 16.838111 eV f = 0.3223 = 1.0947 + ------------------------------------------------------------- + 1A -> 2A = 0.128215 + 1A -> 3A = 0.106527 + 1A -> 4A = 0.194088 + 1A -> 7A = -0.645099 + 1A -> 10A = 0.127122 + 1B -> 2B = -0.128215 + 1B -> 3B = -0.106527 + 1B -> 4B = 0.194088 + 1B -> 7B = 0.645099 + 1B -> 10B = 0.127122 + + ------------------------------------------------------------- + Excitation n. 10: 17.555096 eV f = 0.0000 = 0.8878 + ------------------------------------------------------------- + 1A -> 2A = -0.120990 + 1A -> 4A = -0.372535 + 1A -> 7A = 0.577327 + 1A -> 10A = -0.105017 + 1B -> 2B = -0.120990 + 1B -> 4B = 0.372535 + 1B -> 7B = 0.577327 + 1B -> 10B = 0.105017 + + ------------------------------------------------------------- + Excitation n. 11: 18.026380 eV f = 0.0000 = 0.8274 + ------------------------------------------------------------- + 1A -> 4A = 0.592995 + 1A -> 7A = 0.365232 + 1A -> 10A = -0.111048 + 1B -> 4B = -0.592995 + 1B -> 7B = 0.365232 + 1B -> 10B = 0.111048 + + ------------------------------------------------------------- + Excitation n. 12: 18.034035 eV f = 0.0247 = 0.8421 + ------------------------------------------------------------- + 1A -> 4A = -0.673497 + 1A -> 7A = -0.198126 + 1B -> 4B = -0.673497 + 1B -> 7B = 0.198126 + + ------------------------------------------------------------- + Excitation n. 13: 22.949638 eV f = 0.0036 = 1.0671 + ------------------------------------------------------------- + 1A -> 5A = -0.222443 + 1A -> 8A = -0.644875 + 1A -> 9A = -0.184352 + 1B -> 5B = -0.218063 + 1B -> 8B = -0.363018 + 1B -> 9B = -0.563974 + + ------------------------------------------------------------- + Excitation n. 14: 22.949638 eV f = 0.0036 = 1.0671 + ------------------------------------------------------------- + 1A -> 6A = 0.222443 + 1A -> 8A = -0.184352 + 1A -> 9A = 0.644875 + 1B -> 6B = 0.218063 + 1B -> 8B = 0.563974 + 1B -> 9B = -0.363018 + + ------------------------------------------------------------- + Excitation n. 15: 23.072186 eV f = 0.0000 = 0.9178 + ------------------------------------------------------------- + 1A -> 5A = -0.191912 + 1A -> 8A = -0.636843 + 1A -> 9A = -0.238037 + 1B -> 5B = 0.185433 + 1B -> 8B = 0.412085 + 1B -> 9B = 0.540756 + + ------------------------------------------------------------- + Excitation n. 16: 23.072186 eV f = 0.0000 = 0.9178 + ------------------------------------------------------------- + 1A -> 6A = -0.191912 + 1A -> 8A = 0.238037 + 1A -> 9A = -0.636843 + 1B -> 6B = 0.185433 + 1B -> 8B = 0.540756 + 1B -> 9B = -0.412085 + + ------------------------------------------------------------- + Excitation n. 17: 27.152246 eV f = 0.0000 = 1.1440 + ------------------------------------------------------------- + 1A -> 7A = 0.146348 + 1A -> 10A = 0.683445 + 1B -> 7B = 0.146348 + 1B -> 10B = -0.683445 + + ------------------------------------------------------------- + Excitation n. 18: 27.363158 eV f = 0.0361 = 0.8489 + ------------------------------------------------------------- + 1A -> 7A = 0.142126 + 1A -> 10A = 0.684850 + 1B -> 7B = -0.142126 + 1B -> 10B = 0.684850 + + ------------------------------------------------------------- + Excitation n. 19: 33.462556 eV f = 0.0005 = 1.0502 + ------------------------------------------------------------- + 1A -> 11A = -0.682772 + 1A -> 12A = -0.151938 + 1B -> 11B = -0.682772 + 1B -> 12B = 0.151938 + + ------------------------------------------------------------- + Excitation n. 20: 33.561710 eV f = 0.0000 = 0.9614 + ------------------------------------------------------------- + 1A -> 11A = -0.677739 + 1A -> 12A = -0.175327 + 1B -> 11B = 0.677739 + 1B -> 12B = -0.175327 + +Thomas-Reiche-Kuhn sum rule = 2.107405 + + Total CPU time for CIS = 0.007 seconds + + Total CPU time for QuAcK = 20.288 seconds + diff --git a/output/H2/CIS/h2_cis_quack_39.out b/output/H2/CIS/h2_cis_quack_39.out new file mode 100644 index 0000000..21427f3 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_39.out @@ -0,0 +1,2615 @@ +210 significant shell pairs computed in 0.000116 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.650040 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 4.5353427011 + + ------------------ + Nuclear repulsion energy = 0.2204905044 + ------------------ + + 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 = 1.127 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8622026545 | -0.4381311779 | 1.000000 | + | 2 | -0.8994244806 | -0.4202666992 | 0.049651 | + | 3 | -0.9338199302 | -0.4603523433 | 0.063962 | + | 4 | -0.9727437277 | -0.5251595491 | 0.053497 | + | 5 | -0.9931608377 | -0.5740160089 | 0.030380 | + | 6 | -0.9992508169 | -0.5995285021 | 0.014298 | + | 7 | -1.0006460449 | -0.6114321859 | 0.006309 | + | 8 | -1.0009353213 | -0.6168504801 | 0.002738 | + | 9 | -1.0009931929 | -0.6192990179 | 0.001186 | + | 10 | -1.0010046255 | -0.6204004882 | 0.000518 | + | 11 | -1.0010068742 | -0.6208941475 | 0.000228 | + | 12 | -1.0010073160 | -0.6211147468 | 0.000100 | + | 13 | -1.0010074027 | -0.6212131050 | 0.000044 | + | 14 | -1.0010074197 | -0.6212568873 | 0.000020 | + | 15 | -1.0010074231 | -0.6212763527 | 0.000009 | + | 16 | -1.0010074237 | -0.6212849992 | 0.000004 | + | 17 | -1.0010074239 | -0.6212888375 | 0.000002 | + | 18 | -1.0010074239 | -0.6212905407 | 0.000001 | + | 19 | -1.0010074239 | -0.6212912961 | 0.000000 | + | 20 | -1.0010074239 | -0.6212916311 | 0.000000 | + | 21 | -1.0010074239 | -0.6212917796 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4437465619 au + One-electron a energy: -0.7218732809 au + One-electron b energy: -0.7218732809 au + Kinetic energy: 0.9919636298 au + Kinetic a energy: 0.4959818149 au + Kinetic b energy: 0.4959818149 au + Potential energy: -2.4357101917 au + Potential a energy: -1.2178550959 au + Potential b energy: -1.2178550959 au + ------------------------------------------------- + Two-electron energy: 0.2222486336 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2222486336 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8435404132 au + Hartree aa energy: 0.3106458898 au + Hartree ab energy: 0.2222486336 au + Hartree bb energy: 0.3106458898 au + Exchange energy: -0.6212917796 au + Exchange a energy: -0.3106458898 au + Exchange b energy: -0.3106458898 au + ------------------------------------------------- + Electronic energy: -1.2214979283 au + Nuclear repulsion: 0.2204905044 au + UHF energy: -1.0010074239 au + ------------------------------------------------- + UHF HOMO a energy: -13.595479 eV + UHF LUMO a energy: 1.433281 eV + UHF HOMOa-LUMOa gap: 15.028760 eV + ------------------------------------------------- + UHF HOMO b energy: -13.595479 eV + UHF LUMO b energy: 1.433281 eV + UHF HOMOb-LUMOb gap : 15.028760 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.208864 + (exact) : 0.000000 + : 0.969770 + ------------------------------------------------- + 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 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000 + 2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000 + 3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000 + 4 0.00577361 0.91345193 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-2.53931575 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874 + 69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49962463 + 2 0.05267211 + 3 0.25285711 + 4 0.35352351 + 5 0.45528997 + 6 0.45528997 + 7 0.45678684 + 8 0.57267300 + 9 0.57267300 + 10 0.77010173 + 11 1.11357378 + 12 1.23718270 + 13 1.81069059 + 14 1.81069059 + 15 1.88187193 + 16 1.89299038 + 17 1.89299038 + 18 1.97456243 + 19 1.99344626 + 20 2.05070223 + 21 2.05070223 + 22 2.06722769 + 23 2.06722769 + 24 2.11293255 + 25 2.11293255 + 26 2.17907633 + 27 2.17907633 + 28 2.55784211 + 29 3.09063141 + 30 3.16234462 + 31 4.43149703 + 32 4.43149703 + 33 4.49376782 + 34 4.49376782 + 35 4.49521995 + 36 4.62311725 + 37 6.05438775 + 38 6.05438775 + 39 6.05439885 + 40 6.05439885 + 41 6.05675728 + 42 6.05675728 + 43 6.06517895 + 44 6.08576201 + 45 6.08576201 + 46 6.08581040 + 47 6.08581040 + 48 6.08868759 + 49 6.08868759 + 50 6.12139804 + 51 8.06287243 + 52 8.10228545 + 53 8.10228545 + 54 8.11962588 + 55 8.11962588 + 56 8.16396173 + 57 8.16396173 + 58 8.19528283 + 59 8.19528283 + 60 8.43592871 + 61 9.65395341 + 62 9.69219187 + 63 9.70149501 + 64 9.70149501 + 65 9.73221838 + 66 9.74899804 + 67 9.74899804 + 68 9.84328307 + 69 22.45605608 + 70 22.74195859 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49962463 + 2 0.05267211 + 3 0.25285711 + 4 0.35352351 + 5 0.45528997 + 6 0.45528997 + 7 0.45678684 + 8 0.57267300 + 9 0.57267300 + 10 0.77010173 + 11 1.11357378 + 12 1.23718270 + 13 1.81069059 + 14 1.81069059 + 15 1.88187193 + 16 1.89299038 + 17 1.89299038 + 18 1.97456243 + 19 1.99344626 + 20 2.05070223 + 21 2.05070223 + 22 2.06722769 + 23 2.06722769 + 24 2.11293255 + 25 2.11293255 + 26 2.17907633 + 27 2.17907633 + 28 2.55784211 + 29 3.09063141 + 30 3.16234462 + 31 4.43149703 + 32 4.43149703 + 33 4.49376782 + 34 4.49376782 + 35 4.49521995 + 36 4.62311725 + 37 6.05438775 + 38 6.05438775 + 39 6.05439885 + 40 6.05439885 + 41 6.05675728 + 42 6.05675728 + 43 6.06517895 + 44 6.08576201 + 45 6.08576201 + 46 6.08581040 + 47 6.08581040 + 48 6.08868759 + 49 6.08868759 + 50 6.12139804 + 51 8.06287243 + 52 8.10228545 + 53 8.10228545 + 54 8.11962588 + 55 8.11962588 + 56 8.16396173 + 57 8.16396173 + 58 8.19528283 + 59 8.19528283 + 60 8.43592871 + 61 9.65395341 + 62 9.69219187 + 63 9.70149501 + 64 9.70149501 + 65 9.73221838 + 66 9.74899804 + 67 9.74899804 + 68 9.84328307 + 69 22.45605608 + 70 22.74195859 + + Total CPU time for UHF = 1.696 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.696 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.335259 | 9.122870 | + | 2 | 0.343367 | 9.343482 | + | 3 | 0.467144 | 12.711638 | + | 4 | 0.478881 | 13.031004 | + | 5 | 0.581407 | 15.820880 | + | 6 | 0.581407 | 15.820880 | + | 7 | 0.604220 | 16.441673 | + | 8 | 0.604220 | 16.441673 | + | 9 | 0.615279 | 16.742594 | + | 10 | 0.642054 | 17.471176 | + | 11 | 0.663595 | 18.057342 | + | 12 | 0.664951 | 18.094245 | + | 13 | 0.845580 | 23.009391 | + | 14 | 0.845580 | 23.009391 | + | 15 | 0.849506 | 23.116240 | + | 16 | 0.849506 | 23.116240 | + | 17 | 0.990947 | 26.965029 | + | 18 | 0.998226 | 27.163107 | + | 19 | 1.227228 | 33.394566 | + | 20 | 1.230594 | 33.486158 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.887827 0.788236 0.180436 + 3 -0.000000 -0.000000 0.511071 0.261194 0.081343 + 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 0.140912 -1.331967 -0.000000 1.793992 0.722644 + 8 1.331967 0.140912 0.000000 1.793992 0.722644 + 9 -0.000000 -0.000000 0.912311 0.832311 0.341402 + 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 0.185657 0.034469 0.015280 + 13 -0.059317 0.042617 0.000000 0.005335 0.003007 + 14 -0.042617 -0.059317 -0.000000 0.005335 0.003007 + 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 0.236024 0.055707 0.037072 + 19 0.000000 -0.000000 -0.020228 0.000409 0.000335 + 20 -0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.122870 eV f = 0.0000 = 0.2110 + ------------------------------------------------------------- + 1A -> 2A = -0.692909 + 1B -> 2B = -0.692909 + + ------------------------------------------------------------- + Excitation n. 2: 9.343482 eV f = 0.1804 = 0.2060 + ------------------------------------------------------------- + 1A -> 2A = -0.693373 + 1A -> 7A = 0.116274 + 1B -> 2B = 0.693373 + 1B -> 7B = 0.116274 + + ------------------------------------------------------------- + Excitation n. 3: 12.711638 eV f = 0.0813 = 1.0277 + ------------------------------------------------------------- + 1A -> 3A = -0.696225 + 1B -> 3B = 0.696225 + + ------------------------------------------------------------- + Excitation n. 4: 13.031004 eV f = 0.0000 = 1.0010 + ------------------------------------------------------------- + 1A -> 3A = -0.698866 + 1B -> 3B = -0.698866 + + ------------------------------------------------------------- + Excitation n. 5: 15.820880 eV f = 0.0000 = 1.0722 + ------------------------------------------------------------- + 1A -> 5A = -0.661418 + 1A -> 6A = -0.154806 + 1A -> 8A = 0.184648 + 1B -> 5B = 0.674693 + 1B -> 8B = -0.152590 + 1B -> 9B = -0.118528 + + ------------------------------------------------------------- + Excitation n. 6: 15.820880 eV f = 0.0000 = 1.0722 + ------------------------------------------------------------- + 1A -> 5A = 0.154806 + 1A -> 6A = -0.661418 + 1A -> 9A = 0.184648 + 1B -> 6B = 0.674693 + 1B -> 8B = 0.118528 + 1B -> 9B = -0.152590 + + ------------------------------------------------------------- + Excitation n. 7: 16.441673 eV f = 0.7226 = 0.9410 + ------------------------------------------------------------- + 1A -> 5A = -0.572742 + 1A -> 6A = 0.349322 + 1A -> 8A = 0.196060 + 1A -> 9A = -0.101738 + 1B -> 5B = -0.420148 + 1B -> 6B = 0.523006 + 1B -> 8B = 0.219370 + + ------------------------------------------------------------- + Excitation n. 8: 16.441673 eV f = 0.7226 = 0.9410 + ------------------------------------------------------------- + 1A -> 5A = -0.349322 + 1A -> 6A = -0.572742 + 1A -> 8A = 0.101738 + 1A -> 9A = 0.196060 + 1B -> 5B = -0.523006 + 1B -> 6B = -0.420148 + 1B -> 9B = 0.219370 + + ------------------------------------------------------------- + Excitation n. 9: 16.742594 eV f = 0.3414 = 1.0802 + ------------------------------------------------------------- + 1A -> 2A = -0.126803 + 1A -> 3A = 0.106475 + 1A -> 4A = -0.144719 + 1A -> 7A = -0.656785 + 1A -> 10A = 0.134907 + 1B -> 2B = 0.126803 + 1B -> 3B = -0.106475 + 1B -> 4B = -0.144719 + 1B -> 7B = -0.656785 + 1B -> 10B = -0.134907 + + ------------------------------------------------------------- + Excitation n. 10: 17.471176 eV f = 0.0000 = 0.8627 + ------------------------------------------------------------- + 1A -> 2A = 0.112926 + 1A -> 4A = 0.228138 + 1A -> 7A = 0.644441 + 1A -> 10A = -0.130060 + 1B -> 2B = 0.112926 + 1B -> 4B = -0.228138 + 1B -> 7B = -0.644441 + 1B -> 10B = -0.130060 + + ------------------------------------------------------------- + Excitation n. 11: 18.057342 eV f = 0.0000 = 0.8573 + ------------------------------------------------------------- + 1A -> 4A = 0.662850 + 1A -> 7A = -0.223669 + 1B -> 4B = -0.662850 + 1B -> 7B = 0.223669 + + ------------------------------------------------------------- + Excitation n. 12: 18.094245 eV f = 0.0153 = 0.8458 + ------------------------------------------------------------- + 1A -> 4A = 0.686354 + 1A -> 7A = -0.149589 + 1B -> 4B = 0.686354 + 1B -> 7B = -0.149589 + + ------------------------------------------------------------- + Excitation n. 13: 23.009391 eV f = 0.0030 = 1.0582 + ------------------------------------------------------------- + 1A -> 5A = -0.212315 + 1A -> 8A = -0.627063 + 1A -> 9A = -0.238700 + 1B -> 5B = -0.221586 + 1B -> 8B = -0.502115 + 1B -> 9B = -0.445046 + + ------------------------------------------------------------- + Excitation n. 14: 23.009391 eV f = 0.0030 = 1.0582 + ------------------------------------------------------------- + 1A -> 6A = -0.212315 + 1A -> 8A = 0.238700 + 1A -> 9A = -0.627063 + 1B -> 6B = -0.221586 + 1B -> 8B = 0.445046 + 1B -> 9B = -0.502115 + + ------------------------------------------------------------- + Excitation n. 15: 23.116240 eV f = 0.0000 = 0.9285 + ------------------------------------------------------------- + 1A -> 5A = 0.180522 + 1A -> 8A = 0.613673 + 1A -> 9A = 0.291992 + 1B -> 5B = -0.193931 + 1B -> 8B = -0.470743 + 1B -> 9B = -0.490158 + + ------------------------------------------------------------- + Excitation n. 16: 23.116240 eV f = 0.0000 = 0.9285 + ------------------------------------------------------------- + 1A -> 6A = 0.180522 + 1A -> 8A = -0.291992 + 1A -> 9A = 0.613673 + 1B -> 6B = -0.193931 + 1B -> 8B = 0.490158 + 1B -> 9B = -0.470743 + + ------------------------------------------------------------- + Excitation n. 17: 26.965029 eV f = 0.0000 = 1.1322 + ------------------------------------------------------------- + 1A -> 7A = -0.149337 + 1A -> 10A = -0.683158 + 1B -> 7B = 0.149337 + 1B -> 10B = -0.683158 + + ------------------------------------------------------------- + Excitation n. 18: 27.163107 eV f = 0.0371 = 0.8599 + ------------------------------------------------------------- + 1A -> 7A = 0.145586 + 1A -> 10A = 0.684497 + 1B -> 7B = 0.145586 + 1B -> 10B = -0.684497 + + ------------------------------------------------------------- + Excitation n. 19: 33.394566 eV f = 0.0003 = 1.0474 + ------------------------------------------------------------- + 1A -> 11A = 0.681982 + 1A -> 12A = 0.156999 + 1B -> 11B = 0.681982 + 1B -> 12B = 0.156999 + + ------------------------------------------------------------- + Excitation n. 20: 33.486158 eV f = 0.0000 = 0.9620 + ------------------------------------------------------------- + 1A -> 11A = -0.677346 + 1A -> 12A = -0.177861 + 1B -> 11B = 0.677346 + 1B -> 12B = 0.177861 + +Thomas-Reiche-Kuhn sum rule = 2.107172 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 19.527 seconds + diff --git a/output/H2/CIS/h2_cis_quack_4.out b/output/H2/CIS/h2_cis_quack_4.out new file mode 100644 index 0000000..b4064da --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_4.out @@ -0,0 +1,2586 @@ +210 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.942161 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 1.2283219815 + + ------------------ + Nuclear repulsion energy = 0.8141187857 + ------------------ + + 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 = 1.111 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0572565840 | -0.8225640073 | 1.000000 | + | 2 | -1.1226986085 | -0.7159878084 | 0.030087 | + | 3 | -1.1261292029 | -0.6974672662 | 0.013385 | + | 4 | -1.1269166746 | -0.6938995196 | 0.008208 | + | 5 | -1.1272348726 | -0.6931039808 | 0.005307 | + | 6 | -1.1273733309 | -0.6928953310 | 0.003536 | + | 7 | -1.1274341454 | -0.6928317479 | 0.002352 | + | 8 | -1.1274608968 | -0.6928098473 | 0.001562 | + | 9 | -1.1274726679 | -0.6928015925 | 0.001037 | + | 10 | -1.1274778480 | -0.6927982860 | 0.000688 | + | 11 | -1.1274801276 | -0.6927969097 | 0.000456 | + | 12 | -1.1274811308 | -0.6927963233 | 0.000303 | + | 13 | -1.1274815723 | -0.6927960701 | 0.000201 | + | 14 | -1.1274817666 | -0.6927959598 | 0.000133 | + | 15 | -1.1274818521 | -0.6927959116 | 0.000088 | + | 16 | -1.1274818897 | -0.6927958904 | 0.000059 | + | 17 | -1.1274819063 | -0.6927958811 | 0.000039 | + | 18 | -1.1274819136 | -0.6927958770 | 0.000026 | + | 19 | -1.1274819168 | -0.6927958752 | 0.000017 | + | 20 | -1.1274819182 | -0.6927958744 | 0.000011 | + | 21 | -1.1274819188 | -0.6927958741 | 0.000008 | + | 22 | -1.1274819191 | -0.6927958739 | 0.000005 | + | 23 | -1.1274819192 | -0.6927958739 | 0.000003 | + | 24 | -1.1274819193 | -0.6927958738 | 0.000002 | + | 25 | -1.1274819193 | -0.6927958738 | 0.000001 | + | 26 | -1.1274819193 | -0.6927958738 | 0.000001 | + | 27 | -1.1274819193 | -0.6927958738 | 0.000001 | + | 28 | -1.1274819193 | -0.6927958738 | 0.000000 | + | 29 | -1.1274819193 | -0.6927958738 | 0.000000 | + | 30 | -1.1274819193 | -0.6927958738 | 0.000000 | + | 31 | -1.1274819193 | -0.6927958738 | 0.000000 | + | 32 | -1.1274819193 | -0.6927958738 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.6343965788 au + One-electron a energy: -1.3171982894 au + One-electron b energy: -1.3171982894 au + Kinetic energy: 1.2295302171 au + Kinetic a energy: 0.6147651085 au + Kinetic b energy: 0.6147651085 au + Potential energy: -3.8639267959 au + Potential a energy: -1.9319633979 au + Potential b energy: -1.9319633979 au + ------------------------------------------------- + Two-electron energy: 0.6927958738 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.6927958738 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.3855917476 au + Hartree aa energy: 0.3463979369 au + Hartree ab energy: 0.6927958738 au + Hartree bb energy: 0.3463979369 au + Exchange energy: -0.6927958738 au + Exchange a energy: -0.3463979369 au + Exchange b energy: -0.3463979369 au + ------------------------------------------------- + Electronic energy: -1.9416007050 au + Nuclear repulsion: 0.8141187857 au + UHF energy: -1.1274819193 au + ------------------------------------------------- + UHF HOMO a energy: -16.990855 eV + UHF LUMO a energy: 4.170574 eV + UHF HOMOa-LUMOa gap: 21.161429 eV + ------------------------------------------------- + UHF HOMO b energy: -16.990855 eV + UHF LUMO b energy: 4.170574 eV + UHF HOMOb-LUMOb gap : 21.161429 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 0.89872255 -0.34534324 -0.02344854 0.00000000 0.00000000 + 2 -0.04514736 -0.76665203 0.11856942 0.00000000 0.00000000 + 3 -0.19142260 0.92998250 -1.47317263 0.00000000 0.00000000 + 4 -0.18352957 -3.27401166 1.10676446 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.02018059 0.46865281 + 6 0.00000000 0.00000000 0.00000000 -0.46865281 0.02018059 + 7 0.00644129 0.06351670 0.05442652 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377759 + 9 0.00000000 0.00000000 0.00000000 1.67377759 -0.07207429 + 10 0.01132041 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28.57531095 -26.75360706 38.96693123 + 38 0.00000000 0.00000000 -9.82046127 -33.81105783 42.77205710 + 39 0.00000000 0.00000000 -1.15738860 -17.58814245 17.17082000 + 40 1.00270304 -0.28195894 0.00000000 0.00000000 0.00000000 + 41 -0.28195894 -1.00270304 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.00000000 15.73801166 -0.42176858 3.08345791 + 43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000 + 44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000 + 45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774 + 46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000 + 47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356 + 49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 + 53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632 + 55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 + 59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000 + 60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220 + 61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000 + 62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 + 64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000 + 67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 + 69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000 + 70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.62440242 + 2 0.15326575 + 3 0.20461599 + 4 0.46652375 + 5 0.46652375 + 6 0.52148844 + 7 0.76247064 + 8 0.77774821 + 9 0.77774821 + 10 1.03071794 + 11 1.06639975 + 12 1.39506584 + 13 1.70395123 + 14 1.70395123 + 15 1.96033579 + 16 1.96033579 + 17 2.09128975 + 18 2.21339600 + 19 2.21339600 + 20 2.57712475 + 21 2.57712475 + 22 2.59150832 + 23 2.59150832 + 24 2.68113340 + 25 2.89583754 + 26 3.29134309 + 27 3.39544928 + 28 3.39544928 + 29 3.47430757 + 30 4.21675648 + 31 4.21675648 + 32 4.61805062 + 33 5.09008611 + 34 5.09008611 + 35 5.21245761 + 36 5.70771411 + 37 5.70771411 + 38 6.48760760 + 39 6.48760760 + 40 6.88991561 + 41 6.88991561 + 42 7.29064017 + 43 7.29064017 + 44 7.34417677 + 45 7.38553210 + 46 7.38553210 + 47 7.55621605 + 48 7.81131453 + 49 7.81131453 + 50 7.95049581 + 51 7.95049581 + 52 8.58046829 + 53 8.58046829 + 54 8.87209400 + 55 9.45926381 + 56 9.87252190 + 57 9.87252190 + 58 9.91275932 + 59 9.91275932 + 60 9.91846809 + 61 9.95353786 + 62 9.95353786 + 63 10.32772540 + 64 13.20601933 + 65 13.46267970 + 66 13.76835781 + 67 13.76835781 + 68 17.23098394 + 69 26.82031701 + 70 28.28567125 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.62440242 + 2 0.15326575 + 3 0.20461599 + 4 0.46652375 + 5 0.46652375 + 6 0.52148844 + 7 0.76247064 + 8 0.77774821 + 9 0.77774821 + 10 1.03071794 + 11 1.06639975 + 12 1.39506584 + 13 1.70395123 + 14 1.70395123 + 15 1.96033579 + 16 1.96033579 + 17 2.09128975 + 18 2.21339600 + 19 2.21339600 + 20 2.57712475 + 21 2.57712475 + 22 2.59150832 + 23 2.59150832 + 24 2.68113340 + 25 2.89583754 + 26 3.29134309 + 27 3.39544928 + 28 3.39544928 + 29 3.47430757 + 30 4.21675648 + 31 4.21675648 + 32 4.61805062 + 33 5.09008611 + 34 5.09008611 + 35 5.21245761 + 36 5.70771411 + 37 5.70771411 + 38 6.48760760 + 39 6.48760760 + 40 6.88991561 + 41 6.88991561 + 42 7.29064017 + 43 7.29064017 + 44 7.34417677 + 45 7.38553210 + 46 7.38553210 + 47 7.55621605 + 48 7.81131453 + 49 7.81131453 + 50 7.95049581 + 51 7.95049581 + 52 8.58046829 + 53 8.58046829 + 54 8.87209400 + 55 9.45926381 + 56 9.87252190 + 57 9.87252190 + 58 9.91275932 + 59 9.91275932 + 60 9.91846809 + 61 9.95353786 + 62 9.95353786 + 63 10.32772540 + 64 13.20601933 + 65 13.46267970 + 66 13.76835781 + 67 13.76835781 + 68 17.23098394 + 69 26.82031701 + 70 28.28567125 + + Total CPU time for UHF = 2.673 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.418 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.420703 | 11.447912 | + | 2 | 0.508834 | 13.846077 | + | 3 | 0.523870 | 14.255224 | + | 4 | 0.596082 | 16.220222 | + | 5 | 0.634832 | 17.274667 | + | 6 | 0.634832 | 17.274667 | + | 7 | 0.739446 | 20.121342 | + | 8 | 0.757207 | 20.604650 | + | 9 | 0.757207 | 20.604650 | + | 10 | 0.863258 | 23.490441 | + | 11 | 1.003049 | 27.294366 | + | 12 | 1.021973 | 27.809297 | + | 13 | 1.021973 | 27.809297 | + | 14 | 1.052033 | 28.627286 | + | 15 | 1.053959 | 28.679681 | + | 16 | 1.053959 | 28.679681 | + | 17 | 1.204134 | 32.766165 | + | 18 | 1.318308 | 35.872990 | + | 19 | 1.355967 | 36.897731 | + | 20 | 1.366444 | 37.182839 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.000002 0.000000 0.000000 + 3 0.000000 -0.000000 1.113375 1.239605 0.432928 + 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 -0.000000 0.000000 0.000000 + 8 -0.520831 1.024100 -0.000000 1.320046 0.666365 + 9 1.024100 0.520831 0.000000 1.320046 0.666365 + 10 -0.000000 0.000000 0.721563 0.520652 0.299638 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 14 0.000000 -0.000000 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 0.000000 0.000000 0.000000 + 19 -0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 -0.000000 0.018365 0.000337 0.000307 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 11.447912 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.638165 + 1A -> 6A = -0.297226 + 1B -> 2B = 0.638165 + 1B -> 6B = 0.297226 + + ------------------------------------------------------------- + Excitation n. 2: 13.846077 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.695203 + 1A -> 10A = -0.105218 + 1B -> 3B = -0.695203 + 1B -> 10B = -0.105218 + + ------------------------------------------------------------- + Excitation n. 3: 14.255224 eV f = 0.4329 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.702367 + 1B -> 2B = 0.702367 + + ------------------------------------------------------------- + Excitation n. 4: 16.220222 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706689 + 1B -> 3B = 0.706689 + + ------------------------------------------------------------- + Excitation n. 5: 17.274667 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.438130 + 1A -> 5A = 0.549727 + 1B -> 4B = 0.605560 + 1B -> 5B = 0.357009 + + ------------------------------------------------------------- + Excitation n. 6: 17.274667 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.549727 + 1A -> 5A = 0.438130 + 1B -> 4B = -0.357009 + 1B -> 5B = 0.605560 + + ------------------------------------------------------------- + Excitation n. 7: 20.121342 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.304428 + 1A -> 6A = 0.626540 + 1A -> 12A = -0.119621 + 1B -> 2B = 0.304428 + 1B -> 6B = -0.626540 + 1B -> 12B = -0.119621 + + ------------------------------------------------------------- + Excitation n. 8: 20.604650 eV f = 0.6664 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.643330 + 1A -> 5A = -0.293061 + 1B -> 4B = -0.496247 + 1B -> 5B = 0.503485 + + ------------------------------------------------------------- + Excitation n. 9: 20.604650 eV f = 0.6664 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.293061 + 1A -> 5A = 0.643330 + 1B -> 4B = -0.503485 + 1B -> 5B = -0.496247 + + ------------------------------------------------------------- + Excitation n. 10: 23.490441 eV f = 0.2996 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.701833 + 1B -> 6B = 0.701833 + + ------------------------------------------------------------- + Excitation n. 11: 27.294366 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.700512 + 1B -> 7B = 0.700512 + + ------------------------------------------------------------- + Excitation n. 12: 27.809297 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.701809 + 1B -> 8B = 0.692802 + 1B -> 9B = 0.133987 + + ------------------------------------------------------------- + Excitation n. 13: 27.809297 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.701809 + 1B -> 8B = -0.133987 + 1B -> 9B = 0.692802 + + ------------------------------------------------------------- + Excitation n. 14: 28.627286 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.702324 + 1B -> 7B = 0.702324 + + ------------------------------------------------------------- + Excitation n. 15: 28.679681 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.704516 + 1B -> 8B = 0.697214 + 1B -> 9B = 0.114519 + + ------------------------------------------------------------- + Excitation n. 16: 28.679681 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.704516 + 1B -> 8B = -0.114519 + 1B -> 9B = 0.697214 + + ------------------------------------------------------------- + Excitation n. 17: 32.766165 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.104804 + 1A -> 10A = -0.696569 + 1B -> 3B = 0.104804 + 1B -> 10B = -0.696569 + + ------------------------------------------------------------- + Excitation n. 18: 35.872990 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.702411 + 1B -> 10B = -0.702411 + + ------------------------------------------------------------- + Excitation n. 19: 36.897731 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.706380 + 1B -> 11B = -0.706380 + + ------------------------------------------------------------- + Excitation n. 20: 37.182839 eV f = 0.0003 = -.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.706639 + 1B -> 11B = 0.706639 + +Thomas-Reiche-Kuhn sum rule = 2.065604 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 20.209 seconds + diff --git a/output/H2/CIS/h2_cis_quack_40.out b/output/H2/CIS/h2_cis_quack_40.out new file mode 100644 index 0000000..dc8d90c --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_40.out @@ -0,0 +1,2615 @@ +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 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0.00000000 + 31 0.32824594 0.39808787 0.00000000 0.00000000 0.00000000 + 32 0.87142234 -0.71853697 0.00000000 0.00000000 0.00000000 + 33 0.00000000 -0.00000000 1.31462094 -0.09509861 -0.04956047 + 34 0.39808787 -0.32824594 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -0.00000000 2.96997188 -0.18072479 -0.06781875 + 36 -0.00000000 0.00000000 -1.37256319 52.63333676 56.28442329 + 37 0.00000000 -0.00000000 0.30289596 -25.52472417 -27.17854754 + 38 0.00000000 -0.00000000 0.99084429 -30.96839174 -33.41542641 + 39 0.00000000 -0.00000000 0.22952407 -14.86620460 -15.68453037 + 40 -0.85917635 -1.04198601 0.00000000 0.00000000 0.00000000 + 41 -1.04198601 0.85917635 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.00000000 1.33115775 0.12074486 -0.04218767 + 43 5.66860767 6.87473520 0.00000000 0.00000000 0.00000000 + 44 6.87473520 -5.66860767 0.00000000 0.00000000 0.00000000 + 45 0.00000000 -0.00000000 -8.22316052 -0.42542509 0.13989582 + 46 -0.42665368 -0.51743412 0.00000000 0.00000000 0.00000000 + 47 -0.51743412 0.42665368 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 0.74613114 0.02128335 0.02556582 + 49 0.00000000 -0.00000000 0.03047971 3.41197832 3.62458044 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00625770 -0.00758917 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.00000000 0.03047971 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 + diff --git a/output/H2/CIS/h2_cis_quack_41.out b/output/H2/CIS/h2_cis_quack_41.out new file mode 100644 index 0000000..c6e764d --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_41.out @@ -0,0 +1,2588 @@ +210 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.436267 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 4.7243153136 + + ------------------ + Nuclear repulsion energy = 0.2116708843 + ------------------ + + 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 = 1.135 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8534883327 | -0.4307132548 | 1.000000 | + | 2 | -0.8929287611 | -0.4163749083 | 0.053831 | + | 3 | -0.9338241737 | -0.4649538171 | 0.067967 | + | 4 | -0.9759704887 | -0.5351147455 | 0.052003 | + | 5 | -0.9946543618 | -0.5818522303 | 0.026901 | + | 6 | -0.9994625911 | -0.6043210270 | 0.011838 | + | 7 | -1.0004544612 | -0.6143407161 | 0.004972 | + | 8 | -1.0006446129 | -0.6187634741 | 0.002086 | + | 9 | -1.0006802600 | -0.6207099983 | 0.000886 | + | 10 | -1.0006869025 | -0.6215638406 | 0.000379 | + | 11 | -1.0006881390 | -0.6219371169 | 0.000166 | + | 12 | -1.0006883692 | -0.6220998322 | 0.000073 | + | 13 | -1.0006884121 | -0.6221705998 | 0.000032 | + | 14 | -1.0006884201 | -0.6222013242 | 0.000014 | + | 15 | -1.0006884216 | -0.6222146460 | 0.000006 | + | 16 | -1.0006884219 | -0.6222204165 | 0.000003 | + | 17 | -1.0006884219 | -0.6222229143 | 0.000001 | + | 18 | -1.0006884219 | -0.6222239948 | 0.000000 | + | 19 | -1.0006884219 | -0.6222244621 | 0.000000 | + | 20 | -1.0006884219 | -0.6222246641 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4252791114 au + One-electron a energy: -0.7126395557 au + One-electron b energy: -0.7126395557 au + Kinetic energy: 0.9939506334 au + Kinetic a energy: 0.4969753167 au + Kinetic b energy: 0.4969753167 au + Potential energy: -2.4192297448 au + Potential a energy: -1.2096148724 au + Potential b energy: -1.2096148724 au + ------------------------------------------------- + Two-electron energy: 0.2129198052 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.2129198052 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8351444693 au + Hartree aa energy: 0.3111123321 au + Hartree ab energy: 0.2129198052 au + Hartree bb energy: 0.3111123321 au + Exchange energy: -0.6222246641 au + Exchange a energy: -0.3111123321 au + Exchange b energy: -0.3111123321 au + ------------------------------------------------- + Electronic 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-3.69126726 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00053677 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726 + 53 -0.00870425 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -0.36650077 0.08724262 -3.30310829 -3.73657940 + 55 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00047800 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524 + 59 0.00775131 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.58532760 -0.12667442 -3.16115137 -3.44412864 + 61 -0.30739858 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -2.22927337 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510 + 64 -0.13747283 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.13765033 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -4.98480681 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510 + 69 -2.23215188 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 1.90271944 4.83299913 -0.18926659 0.06887622 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49971973 + 2 0.05164466 + 3 0.25320899 + 4 0.35490563 + 5 0.44620410 + 6 0.45897406 + 7 0.45897406 + 8 0.56716448 + 9 0.56716448 + 10 0.75152393 + 11 1.10902601 + 12 1.23693167 + 13 1.81037192 + 14 1.81037192 + 15 1.86347502 + 16 1.89591465 + 17 1.89591465 + 18 1.93898916 + 19 2.04102522 + 20 2.06223059 + 21 2.06223059 + 22 2.06768229 + 23 2.06768229 + 24 2.11265858 + 25 2.11265858 + 26 2.15482829 + 27 2.15482829 + 28 2.48569405 + 29 3.08636970 + 30 3.15860318 + 31 4.43005782 + 32 4.43005782 + 33 4.49220218 + 34 4.49220218 + 35 4.53489088 + 36 4.58306459 + 37 6.05451024 + 38 6.05451024 + 39 6.05451407 + 40 6.05451407 + 41 6.05618019 + 42 6.05618019 + 43 6.06923422 + 44 6.08597635 + 45 6.08597635 + 46 6.08600910 + 47 6.08600910 + 48 6.08766922 + 49 6.08766922 + 50 6.11132874 + 51 8.08244791 + 52 8.11147725 + 53 8.11147725 + 54 8.12000252 + 55 8.12000252 + 56 8.16406998 + 57 8.16406998 + 58 8.18122209 + 59 8.18122209 + 60 8.36149774 + 61 9.64985175 + 62 9.69854295 + 63 9.70147418 + 64 9.70147418 + 65 9.74786797 + 66 9.74786797 + 67 9.76212966 + 68 9.80913041 + 69 22.53354137 + 70 22.64572287 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49971973 + 2 0.05164466 + 3 0.25320899 + 4 0.35490563 + 5 0.44620410 + 6 0.45897406 + 7 0.45897406 + 8 0.56716448 + 9 0.56716448 + 10 0.75152393 + 11 1.10902601 + 12 1.23693167 + 13 1.81037192 + 14 1.81037192 + 15 1.86347502 + 16 1.89591465 + 17 1.89591465 + 18 1.93898916 + 19 2.04102522 + 20 2.06223059 + 21 2.06223059 + 22 2.06768229 + 23 2.06768229 + 24 2.11265858 + 25 2.11265858 + 26 2.15482829 + 27 2.15482829 + 28 2.48569405 + 29 3.08636970 + 30 3.15860318 + 31 4.43005782 + 32 4.43005782 + 33 4.49220218 + 34 4.49220218 + 35 4.53489088 + 36 4.58306459 + 37 6.05451024 + 38 6.05451024 + 39 6.05451407 + 40 6.05451407 + 41 6.05618019 + 42 6.05618019 + 43 6.06923422 + 44 6.08597635 + 45 6.08597635 + 46 6.08600910 + 47 6.08600910 + 48 6.08766922 + 49 6.08766922 + 50 6.11132874 + 51 8.08244791 + 52 8.11147725 + 53 8.11147725 + 54 8.12000252 + 55 8.12000252 + 56 8.16406998 + 57 8.16406998 + 58 8.18122209 + 59 8.18122209 + 60 8.36149774 + 61 9.64985175 + 62 9.69854295 + 63 9.70147418 + 64 9.70147418 + 65 9.74786797 + 66 9.74786797 + 67 9.76212966 + 68 9.80913041 + 69 22.53354137 + 70 22.64572287 + + Total CPU time for UHF = 1.653 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.257 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.341163 | 9.283522 | + | 2 | 0.347221 | 9.448358 | + | 3 | 0.468864 | 12.758434 | + | 4 | 0.478935 | 13.032484 | + | 5 | 0.584327 | 15.900352 | + | 6 | 0.584327 | 15.900352 | + | 7 | 0.604110 | 16.438664 | + | 8 | 0.604110 | 16.438664 | + | 9 | 0.608115 | 16.547640 | + | 10 | 0.633442 | 17.236836 | + | 11 | 0.669029 | 18.205201 | + | 12 | 0.670323 | 18.240406 | + | 13 | 0.850220 | 23.135674 | + | 14 | 0.850220 | 23.135674 | + | 15 | 0.853173 | 23.216014 | + | 16 | 0.853173 | 23.216014 | + | 17 | 0.977959 | 26.611619 | + | 18 | 0.984392 | 26.786668 | + | 19 | 1.223304 | 33.287806 | + | 20 | 1.226134 | 33.364810 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.835117 0.697421 0.161439 + 3 0.000000 -0.000000 -0.512228 0.262377 0.082013 + 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 1.339290 0.007733 0.000000 1.793758 0.722418 + 8 -0.007733 1.339290 0.000000 1.793758 0.722418 + 9 -0.000000 -0.000000 0.956848 0.915557 0.371176 + 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 0.108508 0.011774 0.005262 + 13 0.059277 -0.000581 0.000000 0.003514 0.001992 + 14 -0.000581 -0.059277 0.000000 0.003514 0.001992 + 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 0.242201 0.058661 0.038497 + 19 -0.000000 0.000000 0.013155 0.000173 0.000141 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.283522 eV f = 0.0000 = 0.2116 + ------------------------------------------------------------- + 1A -> 2A = -0.693022 + 1B -> 2B = 0.693022 + + ------------------------------------------------------------- + Excitation n. 2: 9.448358 eV f = 0.1614 = 0.2175 + ------------------------------------------------------------- + 1A -> 2A = -0.693683 + 1A -> 5A = -0.119794 + 1B -> 2B = -0.693683 + 1B -> 5B = 0.119794 + + ------------------------------------------------------------- + Excitation n. 3: 12.758434 eV f = 0.0820 = 1.0160 + ------------------------------------------------------------- + 1A -> 3A = -0.696161 + 1B -> 3B = 0.696161 + + ------------------------------------------------------------- + Excitation n. 4: 13.032484 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.698123 + 1B -> 3B = 0.698123 + + ------------------------------------------------------------- + Excitation n. 5: 15.900352 eV f = 0.0000 = 1.0541 + ------------------------------------------------------------- + 1A -> 6A = -0.679385 + 1A -> 8A = 0.192626 + 1B -> 6B = 0.679392 + 1B -> 8B = 0.192637 + + ------------------------------------------------------------- + Excitation n. 6: 15.900352 eV f = 0.0000 = 1.0541 + ------------------------------------------------------------- + 1A -> 7A = 0.679385 + 1A -> 9A = -0.192626 + 1B -> 7B = 0.679392 + 1B -> 9B = -0.192637 + + ------------------------------------------------------------- + Excitation n. 7: 16.438664 eV f = 0.7224 = 0.9561 + ------------------------------------------------------------- + 1A -> 6A = 0.672094 + 1A -> 8A = -0.216957 + 1B -> 6B = 0.672094 + 1B -> 8B = 0.216987 + + ------------------------------------------------------------- + Excitation n. 8: 16.438664 eV f = 0.7224 = 0.9561 + ------------------------------------------------------------- + 1A -> 7A = -0.672094 + 1A -> 9A = 0.216957 + 1B -> 7B = 0.672094 + 1B -> 9B = -0.216987 + + ------------------------------------------------------------- + Excitation n. 9: 16.547640 eV f = 0.3712 = 1.0486 + ------------------------------------------------------------- + 1A -> 2A = -0.124984 + 1A -> 3A = -0.105754 + 1A -> 5A = 0.667398 + 1A -> 10A = -0.147571 + 1B -> 2B = -0.124984 + 1B -> 3B = 0.105754 + 1B -> 5B = -0.667398 + 1B -> 10B = 0.147571 + + ------------------------------------------------------------- + Excitation n. 10: 17.236836 eV f = 0.0000 = 0.8480 + ------------------------------------------------------------- + 1A -> 2A = -0.102524 + 1A -> 5A = 0.676913 + 1A -> 10A = -0.152053 + 1B -> 2B = 0.102524 + 1B -> 5B = 0.676913 + 1B -> 10B = -0.152053 + + ------------------------------------------------------------- + Excitation n. 11: 18.205201 eV f = 0.0000 = 0.8805 + ------------------------------------------------------------- + 1A -> 4A = 0.699084 + 1B -> 4B = 0.699084 + + ------------------------------------------------------------- + Excitation n. 12: 18.240406 eV f = 0.0053 = 0.8564 + ------------------------------------------------------------- + 1A -> 4A = -0.699543 + 1B -> 4B = 0.699543 + + ------------------------------------------------------------- + Excitation n. 13: 23.135674 eV f = 0.0020 = 1.0433 + ------------------------------------------------------------- + 1A -> 6A = -0.217949 + 1A -> 8A = -0.672293 + 1B -> 6B = -0.217952 + 1B -> 8B = 0.672319 + + ------------------------------------------------------------- + Excitation n. 14: 23.135674 eV f = 0.0020 = 1.0433 + ------------------------------------------------------------- + 1A -> 7A = -0.217949 + 1A -> 9A = -0.672293 + 1B -> 7B = 0.217952 + 1B -> 9B = 0.672319 + + ------------------------------------------------------------- + Excitation n. 15: 23.216014 eV f = 0.0000 = 0.9464 + ------------------------------------------------------------- + 1A -> 6A = 0.193380 + 1A -> 8A = 0.679828 + 1B -> 6B = -0.193384 + 1B -> 8B = 0.679833 + + ------------------------------------------------------------- + Excitation n. 16: 23.216014 eV f = 0.0000 = 0.9464 + ------------------------------------------------------------- + 1A -> 7A = 0.193380 + 1A -> 9A = 0.679828 + 1B -> 7B = 0.193384 + 1B -> 9B = 0.679833 + + ------------------------------------------------------------- + Excitation n. 17: 26.611619 eV f = 0.0000 = 1.1108 + ------------------------------------------------------------- + 1A -> 5A = 0.155627 + 1A -> 10A = 0.682518 + 1B -> 5B = 0.155627 + 1B -> 10B = 0.682518 + + ------------------------------------------------------------- + Excitation n. 18: 26.786668 eV f = 0.0385 = 0.8796 + ------------------------------------------------------------- + 1A -> 5A = -0.152714 + 1A -> 10A = -0.683723 + 1B -> 5B = 0.152714 + 1B -> 10B = 0.683723 + + ------------------------------------------------------------- + Excitation n. 19: 33.287806 eV f = 0.0001 = 1.0414 + ------------------------------------------------------------- + 1A -> 11A = 0.680884 + 1A -> 12A = 0.164895 + 1B -> 11B = 0.680884 + 1B -> 12B = 0.164895 + + ------------------------------------------------------------- + Excitation n. 20: 33.364810 eV f = 0.0000 = 0.9648 + ------------------------------------------------------------- + 1A -> 11A = -0.676994 + 1A -> 12A = -0.181512 + 1B -> 11B = 0.676994 + 1B -> 12B = 0.181512 + +Thomas-Reiche-Kuhn sum rule = 2.107347 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.052 seconds + diff --git a/output/H2/CIS/h2_cis_quack_42.out b/output/H2/CIS/h2_cis_quack_42.out new file mode 100644 index 0000000..1229ee8 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_42.out @@ -0,0 +1,2606 @@ +210 significant shell pairs computed in 0.000100 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.479132 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 4.8188016199 + + ------------------ + Nuclear repulsion energy = 0.2075204748 + ------------------ + + 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 = 1.100 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8493310353 | -0.4273284975 | 1.000000 | + | 2 | -0.8900189831 | -0.4147384867 | 0.055899 | + | 3 | -0.9342738461 | -0.4676478041 | 0.069671 | + | 4 | -0.9775911075 | -0.5398694926 | 0.050918 | + | 5 | -0.9952788746 | -0.5852306762 | 0.025220 | + | 6 | -0.9995362113 | -0.6062831247 | 0.010768 | + | 7 | -1.0003749625 | -0.6155007825 | 0.004422 | + | 8 | -1.0005303470 | -0.6195179745 | 0.001846 | + | 9 | -1.0005586575 | -0.6212661101 | 0.000772 | + | 10 | -1.0005637991 | -0.6220245749 | 0.000336 | + | 11 | -1.0005647333 | -0.6223525711 | 0.000146 | + | 12 | -1.0005649032 | -0.6224940040 | 0.000063 | + | 13 | -1.0005649341 | -0.6225548498 | 0.000027 | + | 14 | -1.0005649398 | -0.6225809796 | 0.000012 | + | 15 | -1.0005649408 | -0.6225921858 | 0.000005 | + | 16 | -1.0005649410 | -0.6225969868 | 0.000002 | + | 17 | -1.0005649410 | -0.6225990421 | 0.000001 | + | 18 | -1.0005649410 | -0.6225999215 | 0.000000 | + | 19 | -1.0005649410 | -0.6226002975 | 0.000000 | + | 20 | -1.0005649410 | -0.6226004583 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4166578151 au + One-electron a energy: -0.7083289075 au + One-electron b energy: -0.7083289075 au + Kinetic energy: 0.9947521272 au + Kinetic a energy: 0.4973760636 au + Kinetic b energy: 0.4973760636 au + Potential energy: -2.4114099422 au + Potential a energy: -1.2057049711 au + Potential b energy: -1.2057049711 au + ------------------------------------------------- + Two-electron energy: 0.2085723993 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2085723993 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8311728576 au + Hartree aa energy: 0.3113002291 au + Hartree ab energy: 0.2085723993 au + Hartree bb energy: 0.3113002291 au + Exchange energy: -0.6226004583 au + Exchange a energy: -0.3113002291 au + Exchange b energy: -0.3113002291 au + ------------------------------------------------- + Electronic energy: -1.2080854158 au + Nuclear repulsion: 0.2075204748 au + UHF energy: -1.0005649410 au + ------------------------------------------------- + UHF HOMO a energy: -13.599067 eV + UHF LUMO a energy: 1.392572 eV + UHF HOMOa-LUMOa gap: 14.991639 eV + ------------------------------------------------- + UHF HOMO b energy: -13.599067 eV + UHF LUMO b energy: 1.392572 eV + UHF HOMOb-LUMOb gap : 14.991639 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.218551 + (exact) : 0.000000 + : 0.980492 + ------------------------------------------------- + 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 -1.00807106 0.12785527 -0.09802777 0.04870329 -0.09124372 + 2 0.00532805 -0.00425848 -0.25933638 0.00755241 -0.01299099 + 3 0.00641796 0.06412854 2.70085687 0.04499905 -0.06493977 + 4 0.00224547 0.07113025 -2.15237141 -0.36476192 0.09353388 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00059255 -0.00597669 0.05101764 -0.08216655 0.44328833 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00215056 0.01492347 -0.18186634 0.30607376 -1.59525131 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00136314 -0.01584867 0.11865497 -0.21423643 0.99942664 + 14 -0.00073029 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0.07061710 -0.26324641 -3.60157380 -2.97546446 + 61 -0.60836665 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -0.39178002 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459 + 64 -0.27206984 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.27720386 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -0.87604675 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459 + 69 -0.39917300 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 4.54546300 0.97096880 -0.16522841 0.10045783 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49975649 + 2 0.05117609 + 3 0.25336303 + 4 0.35562585 + 5 0.44142472 + 6 0.46077644 + 7 0.46077644 + 8 0.56467135 + 9 0.56467135 + 10 0.74262166 + 11 1.10763581 + 12 1.23683856 + 13 1.81056580 + 14 1.81056580 + 15 1.85854704 + 16 1.89751901 + 17 1.89751901 + 18 1.92323143 + 19 2.05742233 + 20 2.06603036 + 21 2.06603036 + 22 2.06780050 + 23 2.06780050 + 24 2.11262001 + 25 2.11262001 + 26 2.14525228 + 27 2.14525228 + 28 2.45225842 + 29 3.08288786 + 30 3.15662258 + 31 4.42899090 + 32 4.42899090 + 33 4.49186379 + 34 4.49186379 + 35 4.53312477 + 36 4.58026618 + 37 6.05456361 + 38 6.05456361 + 39 6.05456579 + 40 6.05456579 + 41 6.05587201 + 42 6.05587201 + 43 6.06913032 + 44 6.08606670 + 45 6.08606670 + 46 6.08609323 + 47 6.08609323 + 48 6.08734449 + 49 6.08734449 + 50 6.10717495 + 51 8.09175908 + 52 8.11460318 + 53 8.11460318 + 54 8.12012912 + 55 8.12012912 + 56 8.16415241 + 57 8.16415241 + 58 8.17637777 + 59 8.17637777 + 60 8.32924910 + 61 9.64818701 + 62 9.69913669 + 63 9.70117069 + 64 9.70117069 + 65 9.74751455 + 66 9.74751455 + 67 9.76872905 + 68 9.80071221 + 69 22.54294631 + 70 22.61248705 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49975649 + 2 0.05117609 + 3 0.25336303 + 4 0.35562585 + 5 0.44142472 + 6 0.46077644 + 7 0.46077644 + 8 0.56467135 + 9 0.56467135 + 10 0.74262166 + 11 1.10763581 + 12 1.23683856 + 13 1.81056580 + 14 1.81056580 + 15 1.85854704 + 16 1.89751901 + 17 1.89751901 + 18 1.92323143 + 19 2.05742233 + 20 2.06603036 + 21 2.06603036 + 22 2.06780050 + 23 2.06780050 + 24 2.11262001 + 25 2.11262001 + 26 2.14525228 + 27 2.14525228 + 28 2.45225842 + 29 3.08288786 + 30 3.15662258 + 31 4.42899090 + 32 4.42899090 + 33 4.49186379 + 34 4.49186379 + 35 4.53312477 + 36 4.58026618 + 37 6.05456361 + 38 6.05456361 + 39 6.05456579 + 40 6.05456579 + 41 6.05587201 + 42 6.05587201 + 43 6.06913032 + 44 6.08606670 + 45 6.08606670 + 46 6.08609323 + 47 6.08609323 + 48 6.08734449 + 49 6.08734449 + 50 6.10717495 + 51 8.09175908 + 52 8.11460318 + 53 8.11460318 + 54 8.12012912 + 55 8.12012912 + 56 8.16415241 + 57 8.16415241 + 58 8.17637777 + 59 8.17637777 + 60 8.32924910 + 61 9.64818701 + 62 9.69913669 + 63 9.70117069 + 64 9.70117069 + 65 9.74751455 + 66 9.74751455 + 67 9.76872905 + 68 9.80071221 + 69 22.54294631 + 70 22.61248705 + + Total CPU time for UHF = 1.715 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.134 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.343966 | 9.359784 | + | 2 | 0.349190 | 9.501951 | + | 3 | 0.469707 | 12.781371 | + | 4 | 0.478997 | 13.034179 | + | 5 | 0.585627 | 15.935726 | + | 6 | 0.585627 | 15.935726 | + | 7 | 0.604071 | 16.437606 | + | 8 | 0.604071 | 16.437606 | + | 9 | 0.604661 | 16.453661 | + | 10 | 0.628994 | 17.115791 | + | 11 | 0.672334 | 18.295134 | + | 12 | 0.673342 | 18.322567 | + | 13 | 0.852636 | 23.201408 | + | 14 | 0.852636 | 23.201408 | + | 15 | 0.855181 | 23.270673 | + | 16 | 0.855181 | 23.270673 | + | 17 | 0.971910 | 26.447028 | + | 18 | 0.977962 | 26.611691 | + | 19 | 1.221875 | 33.248922 | + | 20 | 1.224447 | 33.318900 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.810034 0.656156 0.152749 + 3 0.000000 0.000000 0.510393 0.260501 0.081573 + 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 1.277520 -0.401886 0.000000 1.793570 0.722296 + 8 0.401886 1.277520 0.000000 1.793570 0.722296 + 9 -0.000000 -0.000000 0.975976 0.952529 0.383971 + 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 -0.077796 0.006052 0.002717 + 13 0.049529 -0.017532 -0.000000 0.002761 0.001569 + 14 -0.017532 -0.049529 -0.000000 0.002761 0.001569 + 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 0.244300 0.059682 0.038911 + 19 0.000000 0.000000 0.010228 0.000105 0.000085 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.359784 eV f = 0.0000 = 0.2132 + ------------------------------------------------------------- + 1A -> 2A = -0.693009 + 1B -> 2B = 0.693009 + + ------------------------------------------------------------- + Excitation n. 2: 9.501951 eV f = 0.1527 = 0.2231 + ------------------------------------------------------------- + 1A -> 2A = -0.693772 + 1A -> 5A = 0.121269 + 1B -> 2B = -0.693772 + 1B -> 5B = -0.121269 + + ------------------------------------------------------------- + Excitation n. 3: 12.781371 eV f = 0.0816 = 1.0111 + ------------------------------------------------------------- + 1A -> 3A = -0.696065 + 1A -> 5A = -0.101887 + 1B -> 3B = 0.696065 + 1B -> 5B = 0.101887 + + ------------------------------------------------------------- + Excitation n. 4: 13.034179 eV f = 0.0000 = 0.9991 + ------------------------------------------------------------- + 1A -> 3A = 0.697683 + 1B -> 3B = 0.697683 + + ------------------------------------------------------------- + Excitation n. 5: 15.935726 eV f = 0.0000 = 1.0466 + ------------------------------------------------------------- + 1A -> 6A = -0.519008 + 1A -> 7A = 0.439255 + 1A -> 8A = 0.186825 + 1B -> 6B = 0.561024 + 1B -> 7B = -0.384144 + 1B -> 8B = 0.117747 + 1B -> 9B = -0.150224 + + ------------------------------------------------------------- + Excitation n. 6: 15.935726 eV f = 0.0000 = 1.0466 + ------------------------------------------------------------- + 1A -> 6A = -0.439255 + 1A -> 7A = -0.519008 + 1A -> 9A = 0.186825 + 1B -> 6B = 0.384144 + 1B -> 7B = 0.561024 + 1B -> 8B = 0.150224 + 1B -> 9B = 0.117747 + + ------------------------------------------------------------- + Excitation n. 7: 16.437606 eV f = 0.7223 = 0.9623 + ------------------------------------------------------------- + 1A -> 6A = 0.668800 + 1A -> 8A = -0.149663 + 1A -> 9A = -0.152529 + 1B -> 6B = 0.673102 + 1B -> 8B = 0.203019 + + ------------------------------------------------------------- + Excitation n. 8: 16.437606 eV f = 0.7223 = 0.9623 + ------------------------------------------------------------- + 1A -> 7A = -0.668800 + 1A -> 8A = -0.152529 + 1A -> 9A = 0.149663 + 1B -> 7B = -0.673102 + 1B -> 9B = -0.203019 + + ------------------------------------------------------------- + Excitation n. 9: 16.453661 eV f = 0.3840 = 1.0333 + ------------------------------------------------------------- + 1A -> 2A = -0.124394 + 1A -> 3A = 0.105197 + 1A -> 5A = -0.668917 + 1A -> 10A = -0.153130 + 1B -> 2B = -0.124394 + 1B -> 3B = -0.105197 + 1B -> 5B = 0.668917 + 1B -> 10B = 0.153130 + + ------------------------------------------------------------- + Excitation n. 10: 17.115791 eV f = 0.0000 = 0.8481 + ------------------------------------------------------------- + 1A -> 2A = 0.100024 + 1A -> 5A = 0.678698 + 1A -> 10A = 0.158367 + 1B -> 2B = -0.100024 + 1B -> 5B = 0.678698 + 1B -> 10B = 0.158367 + + ------------------------------------------------------------- + Excitation n. 11: 18.295134 eV f = 0.0000 = 0.8841 + ------------------------------------------------------------- + 1A -> 4A = 0.702546 + 1B -> 4B = -0.702546 + + ------------------------------------------------------------- + Excitation n. 12: 18.322567 eV f = 0.0027 = 0.8616 + ------------------------------------------------------------- + 1A -> 4A = 0.702453 + 1B -> 4B = 0.702453 + + ------------------------------------------------------------- + Excitation n. 13: 23.201408 eV f = 0.0016 = 1.0371 + ------------------------------------------------------------- + 1A -> 6A = -0.213958 + 1A -> 8A = -0.454336 + 1A -> 9A = -0.497091 + 1B -> 6B = -0.214555 + 1B -> 8B = 0.646850 + 1B -> 9B = -0.187367 + + ------------------------------------------------------------- + Excitation n. 14: 23.201408 eV f = 0.0016 = 1.0371 + ------------------------------------------------------------- + 1A -> 7A = -0.213958 + 1A -> 8A = 0.497091 + 1A -> 9A = -0.454336 + 1B -> 7B = -0.214555 + 1B -> 8B = 0.187367 + 1B -> 9B = 0.646850 + + ------------------------------------------------------------- + Excitation n. 15: 23.270673 eV f = 0.0000 = 0.9538 + ------------------------------------------------------------- + 1A -> 6A = 0.190710 + 1A -> 8A = 0.469032 + 1A -> 9A = 0.492863 + 1B -> 6B = -0.191636 + 1B -> 8B = 0.649563 + 1B -> 9B = -0.202417 + + ------------------------------------------------------------- + Excitation n. 16: 23.270673 eV f = 0.0000 = 0.9538 + ------------------------------------------------------------- + 1A -> 7A = -0.190710 + 1A -> 8A = 0.492863 + 1A -> 9A = -0.469032 + 1B -> 7B = 0.191636 + 1B -> 8B = -0.202417 + 1B -> 9B = -0.649563 + + ------------------------------------------------------------- + Excitation n. 17: 26.447028 eV f = 0.0000 = 1.1012 + ------------------------------------------------------------- + 1A -> 5A = -0.158915 + 1A -> 10A = 0.682145 + 1B -> 5B = -0.158915 + 1B -> 10B = 0.682145 + + ------------------------------------------------------------- + Excitation n. 18: 26.611691 eV f = 0.0389 = 0.8884 + ------------------------------------------------------------- + 1A -> 5A = 0.156368 + 1A -> 10A = -0.683284 + 1B -> 5B = -0.156368 + 1B -> 10B = 0.683284 + + ------------------------------------------------------------- + Excitation n. 19: 33.248922 eV f = 0.0001 = 1.0383 + ------------------------------------------------------------- + 1A -> 11A = -0.680607 + 1A -> 12A = 0.167659 + 1B -> 11B = 0.680607 + 1B -> 12B = -0.167659 + + ------------------------------------------------------------- + Excitation n. 20: 33.318900 eV f = 0.0000 = 0.9668 + ------------------------------------------------------------- + 1A -> 11A = 0.677061 + 1A -> 12A = -0.182512 + 1B -> 11B = 0.677061 + 1B -> 12B = -0.182512 + +Thomas-Reiche-Kuhn sum rule = 2.107736 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 17.957 seconds + diff --git a/output/H2/CIS/h2_cis_quack_43.out b/output/H2/CIS/h2_cis_quack_43.out new file mode 100644 index 0000000..e3fb0bd --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_43.out @@ -0,0 +1,2600 @@ +210 significant shell pairs computed in 0.000099 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.548715 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 4.9132879262 + + ------------------ + Nuclear repulsion energy = 0.2035296964 + ------------------ + + 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 = 1.091 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8453004236 | -0.4241487154 | 1.000000 | + | 2 | -0.8873256165 | -0.4132998126 | 0.057951 | + | 3 | -0.9349849368 | -0.4705629084 | 0.071167 | + | 4 | -0.9791775708 | -0.5444320701 | 0.049660 | + | 5 | -0.9958290896 | -0.5882827601 | 0.023604 | + | 6 | -0.9995942267 | -0.6080044786 | 0.009797 | + | 7 | -1.0003053578 | -0.6165031685 | 0.003977 | + | 8 | -1.0004330323 | -0.6201653910 | 0.001637 | + | 9 | -1.0004556943 | -0.6217428444 | 0.000694 | + | 10 | -1.0004597143 | -0.6224204627 | 0.000300 | + | 11 | -1.0004604287 | -0.6227106063 | 0.000129 | + | 12 | -1.0004605559 | -0.6228344837 | 0.000055 | + | 13 | -1.0004605785 | -0.6228872508 | 0.000023 | + | 14 | -1.0004605826 | -0.6229096870 | 0.000010 | + | 15 | -1.0004605833 | -0.6229192135 | 0.000004 | + | 16 | -1.0004605834 | -0.6229232543 | 0.000002 | + | 17 | -1.0004605835 | -0.6229249669 | 0.000001 | + | 18 | -1.0004605835 | -0.6229256923 | 0.000000 | + | 19 | -1.0004605835 | -0.6229259994 | 0.000000 | + | 20 | -1.0004605835 | -0.6229261293 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.4084055854 au + One-electron a energy: -0.7042027927 au + One-electron b energy: -0.7042027927 au + Kinetic energy: 0.9954471392 au + Kinetic a energy: 0.4977235696 au + Kinetic b energy: 0.4977235696 au + Potential energy: -2.4038527246 au + Potential a energy: -1.2019263623 au + Potential b energy: -1.2019263623 au + ------------------------------------------------- + Two-electron energy: 0.2044153055 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.2044153055 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8273414349 au + Hartree aa energy: 0.3114630647 au + Hartree ab energy: 0.2044153055 au + Hartree bb energy: 0.3114630647 au + Exchange energy: -0.6229261293 au + Exchange a energy: -0.3114630647 au + Exchange b energy: -0.3114630647 au + ------------------------------------------------- + Electronic energy: -1.2039902799 au + Nuclear repulsion: 0.2035296964 au + UHF energy: -1.0004605835 au + ------------------------------------------------- + UHF HOMO a energy: -13.599910 eV + UHF LUMO a energy: 1.380601 eV + UHF HOMOa-LUMOa gap: 14.980511 eV + ------------------------------------------------- + UHF HOMO b energy: -13.599910 eV + UHF LUMO b energy: 1.380601 eV + UHF HOMOb-LUMOb gap : 14.980511 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.220942 + (exact) : 0.000000 + : 0.983146 + ------------------------------------------------- + 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 -0.02694894 0.73390543 -0.04745888 -0.00199000 0.14198800 + 2 0.00261500 0.02137218 0.01511662 -0.38324041 -0.01662087 + 3 0.00926898 -0.77797150 -0.02614380 3.12757462 0.22844262 + 4 0.00341975 0.89492589 -0.31025245 -1.99988921 -0.11118543 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00000370 -0.00040879 -0.04065379 0.08295469 -0.36964755 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00111312 0.00115125 0.15652729 -0.30140617 1.34683532 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00195651 -0.00219059 -0.11013058 0.17244321 -0.78212170 + 14 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00016895 0.00873510 -0.00138553 -0.02572588 -0.00339491 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00006064 0.00866469 0.00400895 -0.02640167 -0.00017223 + 20 -0.00005125 0.07818233 0.01639111 -0.33979711 -0.01780076 + 21 0.00000000 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0.00000000 + 68 0.00000000 0.28579096 -2.32783757 -0.08880727 0.04730751 + 69 0.78647149 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.67649624 -5.20445095 -0.15727328 0.06864998 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49978748 + 2 0.05073614 + 3 0.25350387 + 4 0.35635436 + 5 0.43709171 + 6 0.46253155 + 7 0.46253155 + 8 0.56234804 + 9 0.56234804 + 10 0.73396116 + 11 1.10682373 + 12 1.23662191 + 13 1.81095035 + 14 1.81095035 + 15 1.85620262 + 16 1.89903878 + 17 1.89903878 + 18 1.90949833 + 19 2.06787878 + 20 2.06787878 + 21 2.06871191 + 22 2.06871191 + 23 2.06968098 + 24 2.11261426 + 25 2.11261426 + 26 2.13730506 + 27 2.13730506 + 28 2.42048261 + 29 3.07863763 + 30 3.15506937 + 31 4.42783985 + 32 4.42783985 + 33 4.49169329 + 34 4.49169329 + 35 4.52711902 + 36 4.57963654 + 37 6.05461232 + 38 6.05461232 + 39 6.05461344 + 40 6.05461344 + 41 6.05560718 + 42 6.05560718 + 43 6.06806124 + 44 6.08614686 + 45 6.08614686 + 46 6.08616833 + 47 6.08616833 + 48 6.08709752 + 49 6.08709752 + 50 6.10346827 + 51 8.10002431 + 52 8.11687619 + 53 8.11687619 + 54 8.12023062 + 55 8.12023062 + 56 8.16423878 + 57 8.16423878 + 58 8.17274819 + 59 8.17274819 + 60 8.30040433 + 61 9.64664642 + 62 9.69999669 + 63 9.70076492 + 64 9.70076492 + 65 9.74726021 + 66 9.74726021 + 67 9.76673160 + 68 9.79868932 + 69 22.53359363 + 70 22.59074271 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49978748 + 2 0.05073614 + 3 0.25350387 + 4 0.35635436 + 5 0.43709171 + 6 0.46253155 + 7 0.46253155 + 8 0.56234804 + 9 0.56234804 + 10 0.73396116 + 11 1.10682373 + 12 1.23662191 + 13 1.81095035 + 14 1.81095035 + 15 1.85620262 + 16 1.89903878 + 17 1.89903878 + 18 1.90949833 + 19 2.06787878 + 20 2.06787878 + 21 2.06871191 + 22 2.06871191 + 23 2.06968098 + 24 2.11261426 + 25 2.11261426 + 26 2.13730506 + 27 2.13730506 + 28 2.42048261 + 29 3.07863763 + 30 3.15506937 + 31 4.42783985 + 32 4.42783985 + 33 4.49169329 + 34 4.49169329 + 35 4.52711902 + 36 4.57963654 + 37 6.05461232 + 38 6.05461232 + 39 6.05461344 + 40 6.05461344 + 41 6.05560718 + 42 6.05560718 + 43 6.06806124 + 44 6.08614686 + 45 6.08614686 + 46 6.08616833 + 47 6.08616833 + 48 6.08709752 + 49 6.08709752 + 50 6.10346827 + 51 8.10002431 + 52 8.11687619 + 53 8.11687619 + 54 8.12023062 + 55 8.12023062 + 56 8.16423878 + 57 8.16423878 + 58 8.17274819 + 59 8.17274819 + 60 8.30040433 + 61 9.64664642 + 62 9.69999669 + 63 9.70076492 + 64 9.70076492 + 65 9.74726021 + 66 9.74726021 + 67 9.76673160 + 68 9.79868932 + 69 22.53359363 + 70 22.59074271 + + Total CPU time for UHF = 1.668 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.637 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.346682 | 9.433689 | + | 2 | 0.351181 | 9.556118 | + | 3 | 0.470541 | 12.804085 | + | 4 | 0.479085 | 13.036560 | + | 5 | 0.586823 | 15.968275 | + | 6 | 0.586823 | 15.968275 | + | 7 | 0.601385 | 16.364529 | + | 8 | 0.604036 | 16.436648 | + | 9 | 0.604036 | 16.436648 | + | 10 | 0.624715 | 16.999369 | + | 11 | 0.675814 | 18.389848 | + | 12 | 0.676526 | 18.409212 | + | 13 | 0.855097 | 23.268364 | + | 14 | 0.855097 | 23.268364 | + | 15 | 0.857282 | 23.327841 | + | 16 | 0.857282 | 23.327841 | + | 17 | 0.966158 | 26.290502 | + | 18 | 0.971850 | 26.445384 | + | 19 | 1.220776 | 33.219010 | + | 20 | 1.223096 | 33.282143 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.785705 0.617332 0.144530 + 3 -0.000000 -0.000000 -0.506815 0.256861 0.080576 + 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 -0.994100 0.988235 0.396207 + 8 1.338141 0.051982 0.000000 1.793324 0.722155 + 9 0.051982 -1.338141 0.000000 1.793324 0.722155 + 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 0.050249 0.002525 0.001139 + 13 -0.012097 -0.044347 0.000000 0.002113 0.001205 + 14 -0.044347 0.012097 -0.000000 0.002113 0.001205 + 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 0.245634 0.060336 0.039092 + 19 0.000000 0.000000 0.007705 0.000059 0.000048 + 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.433689 eV f = 0.0000 = 0.2155 + ------------------------------------------------------------- + 1A -> 2A = -0.692954 + 1B -> 2B = -0.692954 + + ------------------------------------------------------------- + Excitation n. 2: 9.556118 eV f = 0.1445 = 0.2287 + ------------------------------------------------------------- + 1A -> 2A = -0.693822 + 1A -> 5A = 0.122504 + 1B -> 2B = 0.693822 + 1B -> 5B = 0.122504 + + ------------------------------------------------------------- + Excitation n. 3: 12.804085 eV f = 0.0806 = 1.0066 + ------------------------------------------------------------- + 1A -> 3A = 0.695927 + 1A -> 5A = 0.103644 + 1B -> 3B = -0.695927 + 1B -> 5B = 0.103644 + + ------------------------------------------------------------- + Excitation n. 4: 13.036560 eV f = 0.0000 = 0.9979 + ------------------------------------------------------------- + 1A -> 3A = -0.697199 + 1B -> 3B = -0.697199 + + ------------------------------------------------------------- + Excitation n. 5: 15.968275 eV f = 0.0000 = 1.0401 + ------------------------------------------------------------- + 1A -> 6A = -0.675158 + 1A -> 8A = 0.175654 + 1B -> 6B = -0.541155 + 1B -> 7B = 0.412938 + 1B -> 8B = -0.184111 + + ------------------------------------------------------------- + Excitation n. 6: 15.968275 eV f = 0.0000 = 1.0401 + ------------------------------------------------------------- + 1A -> 7A = -0.675158 + 1A -> 9A = 0.175654 + 1B -> 6B = -0.412938 + 1B -> 7B = -0.541155 + 1B -> 9B = 0.184111 + + ------------------------------------------------------------- + Excitation n. 7: 16.364529 eV f = 0.3962 = 1.0188 + ------------------------------------------------------------- + 1A -> 2A = 0.123872 + 1A -> 3A = -0.104493 + 1A -> 5A = 0.668648 + 1A -> 10A = -0.158440 + 1B -> 2B = -0.123872 + 1B -> 3B = 0.104493 + 1B -> 5B = 0.668648 + 1B -> 10B = 0.158440 + + ------------------------------------------------------------- + Excitation n. 8: 16.436648 eV f = 0.7222 = 0.9678 + ------------------------------------------------------------- + 1A -> 6A = 0.664915 + 1A -> 7A = -0.113226 + 1A -> 8A = -0.198460 + 1B -> 6B = -0.519045 + 1B -> 7B = 0.430725 + 1B -> 8B = -0.203066 + + ------------------------------------------------------------- + Excitation n. 9: 16.436648 eV f = 0.7222 = 0.9678 + ------------------------------------------------------------- + 1A -> 6A = 0.113226 + 1A -> 7A = 0.664915 + 1A -> 9A = -0.198460 + 1B -> 6B = -0.430725 + 1B -> 7B = -0.519045 + 1B -> 9B = 0.203066 + + ------------------------------------------------------------- + Excitation n. 10: 16.999369 eV f = 0.0000 = 0.8497 + ------------------------------------------------------------- + 1A -> 5A = 0.677406 + 1A -> 10A = -0.163748 + 1B -> 5B = -0.677406 + 1B -> 10B = -0.163748 + + ------------------------------------------------------------- + Excitation n. 11: 18.389848 eV f = 0.0000 = 0.8858 + ------------------------------------------------------------- + 1A -> 4A = 0.702919 + 1B -> 4B = -0.702919 + + ------------------------------------------------------------- + Excitation n. 12: 18.409212 eV f = 0.0011 = 0.8662 + ------------------------------------------------------------- + 1A -> 4A = -0.703622 + 1B -> 4B = -0.703622 + + ------------------------------------------------------------- + Excitation n. 13: 23.268364 eV f = 0.0012 = 1.0317 + ------------------------------------------------------------- + 1A -> 7A = -0.208329 + 1A -> 8A = 0.397405 + 1A -> 9A = -0.545414 + 1B -> 7B = 0.194689 + 1B -> 9B = 0.673677 + + ------------------------------------------------------------- + Excitation n. 14: 23.268364 eV f = 0.0012 = 1.0317 + ------------------------------------------------------------- + 1A -> 6A = 0.208329 + 1A -> 8A = 0.545414 + 1A -> 9A = 0.397405 + 1B -> 6B = -0.194689 + 1B -> 8B = 0.673677 + + ------------------------------------------------------------- + Excitation n. 15: 23.327841 eV f = 0.0000 = 0.9604 + ------------------------------------------------------------- + 1A -> 6A = 0.177125 + 1A -> 8A = 0.674576 + 1B -> 6B = 0.120627 + 1B -> 7B = -0.145266 + 1B -> 8B = -0.618729 + 1B -> 9B = -0.284939 + + ------------------------------------------------------------- + Excitation n. 16: 23.327841 eV f = 0.0000 = 0.9604 + ------------------------------------------------------------- + 1A -> 7A = 0.177125 + 1A -> 9A = 0.674576 + 1B -> 6B = 0.145266 + 1B -> 7B = 0.120627 + 1B -> 8B = -0.284939 + 1B -> 9B = 0.618729 + + ------------------------------------------------------------- + Excitation n. 17: 26.290502 eV f = 0.0000 = 1.0923 + ------------------------------------------------------------- + 1A -> 5A = 0.162293 + 1A -> 10A = 0.681722 + 1B -> 5B = -0.162293 + 1B -> 10B = 0.681722 + + ------------------------------------------------------------- + Excitation n. 18: 26.445384 eV f = 0.0391 = 0.8965 + ------------------------------------------------------------- + 1A -> 5A = 0.160073 + 1A -> 10A = 0.682796 + 1B -> 5B = 0.160073 + 1B -> 10B = -0.682796 + + ------------------------------------------------------------- + Excitation n. 19: 33.219010 eV f = 0.0000 = 1.0351 + ------------------------------------------------------------- + 1A -> 11A = -0.680542 + 1A -> 12A = 0.169526 + 1B -> 11B = -0.680542 + 1B -> 12B = 0.169526 + + ------------------------------------------------------------- + Excitation n. 20: 33.282143 eV f = 0.0000 = 0.9690 + ------------------------------------------------------------- + 1A -> 11A = 0.677319 + 1A -> 12A = -0.182826 + 1B -> 11B = -0.677319 + 1B -> 12B = 0.182826 + +Thomas-Reiche-Kuhn sum rule = 2.108310 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.404 seconds + diff --git a/output/H2/CIS/h2_cis_quack_44.out b/output/H2/CIS/h2_cis_quack_44.out new file mode 100644 index 0000000..1286b77 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_44.out @@ -0,0 +1,2606 @@ +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 0.15251357 -0.30239917 -1.38290741 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00172222 -0.00312074 -0.10261365 0.16911128 0.79500441 + 14 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00016449 0.00874451 -0.00160082 -0.02582128 0.00308267 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00005161 0.00871242 0.00406692 -0.02665667 -0.00126011 + 20 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 -0.00004845 0.07832209 0.01600153 -0.34136348 0.00416244 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 -0.00109540 0.07831047 -0.01077301 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--------------------------------------- + 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 + diff --git a/output/H2/CIS/h2_cis_quack_45.out b/output/H2/CIS/h2_cis_quack_45.out new file mode 100644 index 0000000..d20c560 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_45.out @@ -0,0 +1,2603 @@ +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 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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 + diff --git a/output/H2/CIS/h2_cis_quack_46.out b/output/H2/CIS/h2_cis_quack_46.out new file mode 100644 index 0000000..6091004 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_46.out @@ -0,0 +1,2613 @@ +210 significant shell pairs computed in 0.000275 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.680868 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 5.1967468450 + + ------------------ + Nuclear repulsion energy = 0.1924280766 + ------------------ + + 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 = 1.138 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8339265682 | -0.4157543457 | 1.000000 | + | 2 | -0.8804754763 | -0.4101069768 | 0.063989 | + | 3 | -0.9384011884 | -0.4803223677 | 0.074388 | + | 4 | -0.9835533817 | -0.5567917323 | 0.045206 | + | 5 | -0.9971027248 | -0.5957493594 | 0.019228 | + | 6 | -0.9997053194 | -0.6120178414 | 0.007462 | + | 7 | -1.0001469752 | -0.6187796405 | 0.002937 | + | 8 | -1.0002202402 | -0.6216160485 | 0.001232 | + | 9 | -1.0002324197 | -0.6228074521 | 0.000523 | + | 10 | -1.0002344573 | -0.6233067121 | 0.000220 | + | 11 | -1.0002348000 | -0.6235152816 | 0.000092 | + | 12 | -1.0002348579 | -0.6236021688 | 0.000038 | + | 13 | -1.0002348677 | -0.6236382820 | 0.000016 | + | 14 | -1.0002348693 | -0.6236532648 | 0.000007 | + | 15 | -1.0002348696 | -0.6236594722 | 0.000003 | + | 16 | -1.0002348697 | -0.6236620413 | 0.000001 | + | 17 | -1.0002348697 | -0.6236631036 | 0.000000 | + | 18 | -1.0002348697 | -0.6236635426 | 0.000000 | + | 19 | -1.0002348697 | -0.6236637240 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3856183037 au + One-electron a energy: -0.6928091519 au + One-electron b energy: -0.6928091519 au + Kinetic energy: 0.9970221933 au + Kinetic a energy: 0.4985110967 au + Kinetic b energy: 0.4985110967 au + Potential energy: -2.3826404971 au + Potential a energy: -1.1913202485 au + Potential b energy: -1.1913202485 au + ------------------------------------------------- + Two-electron energy: 0.1929553574 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1929553574 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8166190814 au + Hartree aa energy: 0.3118318620 au + Hartree ab energy: 0.1929553574 au + Hartree bb energy: 0.3118318620 au + Exchange energy: -0.6236637240 au + Exchange a energy: -0.3118318620 au + Exchange b energy: -0.3118318620 au + ------------------------------------------------- + Electronic energy: -1.1926629463 au + Nuclear repulsion: 0.1924280766 au + UHF energy: -1.0002348697 au + ------------------------------------------------- + UHF HOMO a energy: -13.601714 eV + UHF LUMO a energy: 1.348990 eV + UHF HOMOa-LUMOa gap: 14.950704 eV + ------------------------------------------------- + UHF HOMO b energy: -13.601714 eV + UHF LUMO b energy: 1.348990 eV + UHF HOMOb-LUMOb gap : 14.950704 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.226334 + (exact) : 0.000000 + : 0.989141 + ------------------------------------------------- + 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 0.02038369 -0.73227676 0.05689498 -0.00514218 0.15668944 + 2 -0.00207243 -0.02081356 -0.01099523 0.38197587 0.02872279 + 3 -0.00752699 0.77712995 -0.00855493 -3.13690077 -0.10723037 + 4 -0.00220135 -0.88457099 0.30296773 1.97306380 0.05285546 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00003977 0.00227740 0.03699875 -0.07645290 -0.40548239 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00094142 -0.00813832 -0.14274101 0.27816495 1.47987884 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00133774 0.00441787 0.08445380 -0.14823855 -0.82572545 + 14 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00004133 -0.00878763 -0.00401017 0.02685846 0.00431374 + 20 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00095062 -0.07828166 0.01088828 0.33767258 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0.04957446 + 3 0.25378092 + 4 0.35830822 + 5 0.42764367 + 6 0.46736795 + 7 0.46736795 + 8 0.55637977 + 9 0.55637977 + 10 0.70895730 + 11 1.10755772 + 12 1.23445695 + 13 1.81298634 + 14 1.81298634 + 15 1.84449753 + 16 1.89726416 + 17 1.90215375 + 18 1.90215375 + 19 2.06799543 + 20 2.06799543 + 21 2.07163616 + 22 2.07163616 + 23 2.08915393 + 24 2.11267584 + 25 2.11267584 + 26 2.12211157 + 27 2.12211157 + 28 2.33446469 + 29 3.06372503 + 30 3.15330284 + 31 4.42479444 + 32 4.42479444 + 33 4.49133778 + 34 4.49133778 + 35 4.51813925 + 36 4.56415130 + 37 6.05473286 + 38 6.05473286 + 39 6.05473318 + 40 6.05473318 + 41 6.05511546 + 42 6.05511546 + 43 6.06273202 + 44 6.08633596 + 45 6.08633596 + 46 6.08634740 + 47 6.08634740 + 48 6.08668808 + 49 6.08668808 + 50 6.09493109 + 51 8.11736110 + 52 8.12007876 + 53 8.12007876 + 54 8.12044463 + 55 8.12044463 + 56 8.16447586 + 57 8.16447586 + 58 8.16704925 + 59 8.16704925 + 60 8.23418028 + 61 9.64182825 + 62 9.69942027 + 63 9.69942027 + 64 9.70692893 + 65 9.74683866 + 66 9.74683866 + 67 9.75149607 + 68 9.79053313 + 69 22.42978855 + 70 22.58969982 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49985378 + 2 0.04957446 + 3 0.25378092 + 4 0.35830822 + 5 0.42764367 + 6 0.46736795 + 7 0.46736795 + 8 0.55637977 + 9 0.55637977 + 10 0.70895730 + 11 1.10755772 + 12 1.23445695 + 13 1.81298634 + 14 1.81298634 + 15 1.84449753 + 16 1.89726416 + 17 1.90215375 + 18 1.90215375 + 19 2.06799543 + 20 2.06799543 + 21 2.07163616 + 22 2.07163616 + 23 2.08915393 + 24 2.11267584 + 25 2.11267584 + 26 2.12211157 + 27 2.12211157 + 28 2.33446469 + 29 3.06372503 + 30 3.15330284 + 31 4.42479444 + 32 4.42479444 + 33 4.49133778 + 34 4.49133778 + 35 4.51813925 + 36 4.56415130 + 37 6.05473286 + 38 6.05473286 + 39 6.05473318 + 40 6.05473318 + 41 6.05511546 + 42 6.05511546 + 43 6.06273202 + 44 6.08633596 + 45 6.08633596 + 46 6.08634740 + 47 6.08634740 + 48 6.08668808 + 49 6.08668808 + 50 6.09493109 + 51 8.11736110 + 52 8.12007876 + 53 8.12007876 + 54 8.12044463 + 55 8.12044463 + 56 8.16447586 + 57 8.16447586 + 58 8.16704925 + 59 8.16704925 + 60 8.23418028 + 61 9.64182825 + 62 9.69942027 + 63 9.69942027 + 64 9.70692893 + 65 9.74683866 + 66 9.74683866 + 67 9.75149607 + 68 9.79053313 + 69 22.42978855 + 70 22.58969982 + + Total CPU time for UHF = 1.597 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.079 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.354389 | 9.643428 | + | 2 | 0.357238 | 9.720929 | + | 3 | 0.472947 | 12.869540 | + | 4 | 0.479453 | 13.046568 | + | 5 | 0.589824 | 16.049934 | + | 6 | 0.589824 | 16.049934 | + | 7 | 0.593043 | 16.137527 | + | 8 | 0.603913 | 16.433300 | + | 9 | 0.603913 | 16.433300 | + | 10 | 0.613559 | 16.695802 | + | 11 | 0.686797 | 18.688686 | + | 12 | 0.686849 | 18.690124 | + | 13 | 0.862627 | 23.473279 | + | 14 | 0.862627 | 23.473279 | + | 15 | 0.863976 | 23.509988 | + | 16 | 0.863976 | 23.509988 | + | 17 | 0.950431 | 25.862533 | + | 18 | 0.955139 | 25.990647 | + | 19 | 1.219188 | 33.175798 | + | 20 | 1.220801 | 33.219677 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.716603 0.513520 0.122299 + 3 -0.000000 -0.000000 0.484849 0.235079 0.074120 + 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 1.045761 1.093616 0.432374 + 8 -0.059632 1.337419 -0.000000 1.792245 0.721573 + 9 -1.337419 -0.059632 -0.000000 1.792245 0.721573 + 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 11 0.000000 -0.000000 -0.022500 0.000506 0.000232 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.020840 0.018258 -0.000000 0.000768 0.000441 + 14 -0.018258 0.020840 -0.000000 0.000768 0.000441 + 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 0.244057 0.059564 0.037928 + 19 -0.000000 0.000000 -0.002305 0.000005 0.000004 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.643428 eV f = 0.0000 = 0.2255 + ------------------------------------------------------------- + 1A -> 2A = -0.692574 + 1B -> 2B = -0.692574 + + ------------------------------------------------------------- + Excitation n. 2: 9.720929 eV f = 0.1223 = 0.2448 + ------------------------------------------------------------- + 1A -> 2A = 0.693762 + 1A -> 5A = 0.124020 + 1B -> 2B = -0.693762 + 1B -> 5B = 0.124020 + + ------------------------------------------------------------- + Excitation n. 3: 12.869540 eV f = 0.0741 = 0.9947 + ------------------------------------------------------------- + 1A -> 3A = -0.695278 + 1A -> 5A = 0.107446 + 1B -> 3B = 0.695278 + 1B -> 5B = 0.107446 + + ------------------------------------------------------------- + Excitation n. 4: 13.046568 eV f = 0.0000 = 0.9926 + ------------------------------------------------------------- + 1A -> 3A = 0.695491 + 1B -> 3B = 0.695491 + + ------------------------------------------------------------- + Excitation n. 5: 16.049934 eV f = 0.0000 = 1.0248 + ------------------------------------------------------------- + 1A -> 6A = 0.679966 + 1A -> 8A = 0.165264 + 1B -> 6B = 0.550014 + 1B -> 7B = 0.407544 + 1B -> 9B = -0.173386 + + ------------------------------------------------------------- + Excitation n. 6: 16.049934 eV f = 0.0000 = 1.0248 + ------------------------------------------------------------- + 1A -> 7A = 0.679966 + 1A -> 9A = 0.165264 + 1B -> 6B = 0.407544 + 1B -> 7B = -0.550014 + 1B -> 8B = 0.173386 + + ------------------------------------------------------------- + Excitation n. 7: 16.137527 eV f = 0.4324 = 0.9811 + ------------------------------------------------------------- + 1A -> 2A = -0.121800 + 1A -> 3A = 0.101082 + 1A -> 4A = -0.108089 + 1A -> 5A = 0.657131 + 1A -> 10A = 0.173805 + 1B -> 2B = 0.121800 + 1B -> 3B = -0.101082 + 1B -> 4B = -0.108089 + 1B -> 5B = 0.657131 + 1B -> 10B = 0.173805 + + ------------------------------------------------------------- + Excitation n. 8: 16.433300 eV f = 0.7216 = 0.9803 + ------------------------------------------------------------- + 1A -> 6A = 0.663988 + 1A -> 7A = -0.146569 + 1A -> 8A = 0.190678 + 1B -> 6B = -0.383974 + 1B -> 7B = -0.561183 + 1B -> 9B = 0.182499 + + ------------------------------------------------------------- + Excitation n. 9: 16.433300 eV f = 0.7216 = 0.9803 + ------------------------------------------------------------- + 1A -> 6A = -0.146569 + 1A -> 7A = -0.663988 + 1A -> 9A = -0.190678 + 1B -> 6B = 0.561183 + 1B -> 7B = -0.383974 + 1B -> 8B = 0.182499 + + ------------------------------------------------------------- + Excitation n. 10: 16.695802 eV f = 0.0000 = 0.8576 + ------------------------------------------------------------- + 1A -> 4A = 0.132518 + 1A -> 5A = -0.661167 + 1A -> 10A = -0.178147 + 1B -> 4B = -0.132518 + 1B -> 5B = 0.661167 + 1B -> 10B = 0.178147 + + ------------------------------------------------------------- + Excitation n. 11: 18.688686 eV f = 0.0002 = 0.8769 + ------------------------------------------------------------- + 1A -> 4A = -0.696532 + 1A -> 5A = -0.104277 + 1B -> 4B = -0.696532 + 1B -> 5B = -0.104277 + + ------------------------------------------------------------- + Excitation n. 12: 18.690124 eV f = 0.0000 = 0.8868 + ------------------------------------------------------------- + 1A -> 4A = 0.691768 + 1A -> 5A = 0.132522 + 1B -> 4B = -0.691768 + 1B -> 5B = -0.132522 + + ------------------------------------------------------------- + Excitation n. 13: 23.473279 eV f = 0.0004 = 1.0194 + ------------------------------------------------------------- + 1A -> 6A = -0.149076 + 1A -> 7A = -0.120216 + 1A -> 8A = 0.437533 + 1A -> 9A = 0.521182 + 1B -> 6B = 0.190972 + 1B -> 8B = -0.384813 + 1B -> 9B = 0.561235 + + ------------------------------------------------------------- + Excitation n. 14: 23.473279 eV f = 0.0004 = 1.0194 + ------------------------------------------------------------- + 1A -> 6A = -0.120216 + 1A -> 7A = 0.149076 + 1A -> 8A = 0.521182 + 1A -> 9A = -0.437533 + 1B -> 7B = 0.190972 + 1B -> 8B = 0.561235 + 1B -> 9B = 0.384813 + + ------------------------------------------------------------- + Excitation n. 15: 23.509988 eV f = 0.0000 = 0.9754 + ------------------------------------------------------------- + 1A -> 6A = -0.134851 + 1A -> 7A = -0.110243 + 1A -> 8A = 0.437008 + 1A -> 9A = 0.527686 + 1B -> 6B = -0.173775 + 1B -> 8B = 0.391221 + 1B -> 9B = -0.562472 + + ------------------------------------------------------------- + Excitation n. 16: 23.509988 eV f = 0.0000 = 0.9754 + ------------------------------------------------------------- + 1A -> 6A = 0.110243 + 1A -> 7A = -0.134851 + 1A -> 8A = -0.527686 + 1A -> 9A = 0.437008 + 1B -> 7B = 0.173775 + 1B -> 8B = 0.562472 + 1B -> 9B = 0.391221 + + ------------------------------------------------------------- + Excitation n. 17: 25.862533 eV f = 0.0000 = 1.0688 + ------------------------------------------------------------- + 1A -> 5A = 0.172919 + 1A -> 10A = -0.679995 + 1B -> 5B = -0.172919 + 1B -> 10B = 0.679995 + + ------------------------------------------------------------- + Excitation n. 18: 25.990647 eV f = 0.0379 = 0.9179 + ------------------------------------------------------------- + 1A -> 5A = -0.171387 + 1A -> 10A = 0.680905 + 1B -> 5B = -0.171387 + 1B -> 10B = 0.680905 + + ------------------------------------------------------------- + Excitation n. 19: 33.175798 eV f = 0.0000 = 1.0255 + ------------------------------------------------------------- + 1A -> 11A = -0.681914 + 1A -> 12A = 0.168411 + 1B -> 11B = 0.681914 + 1B -> 12B = -0.168411 + + ------------------------------------------------------------- + Excitation n. 20: 33.219677 eV f = 0.0000 = 0.9768 + ------------------------------------------------------------- + 1A -> 11A = 0.679551 + 1A -> 12A = -0.178084 + 1B -> 11B = 0.679551 + 1B -> 12B = -0.178084 + +Thomas-Reiche-Kuhn sum rule = 2.110987 + + Total CPU time for CIS = 0.010 seconds + + Total CPU time for QuAcK = 18.826 seconds + diff --git a/output/H2/CIS/h2_cis_quack_47.out b/output/H2/CIS/h2_cis_quack_47.out new file mode 100644 index 0000000..24e17c1 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_47.out @@ -0,0 +1,2609 @@ +210 significant shell pairs computed in 0.000165 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 4.986070 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 5.2912331513 + + ------------------ + Nuclear repulsion energy = 0.1889918610 + ------------------ + + 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 = 1.127 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8303626701 | -0.4133089675 | 1.000000 | + | 2 | -0.8785789321 | -0.4093958285 | 0.065955 | + | 3 | -0.9398734752 | -0.4838116050 | 0.075046 | + | 4 | -0.9848503005 | -0.5604446792 | 0.043596 | + | 5 | -0.9974242965 | -0.5977609694 | 0.017939 | + | 6 | -0.9997285841 | -0.6130519860 | 0.006873 | + | 7 | -1.0001080350 | -0.6193508280 | 0.002677 | + | 8 | -1.0001696145 | -0.6219744066 | 0.001140 | + | 9 | -1.0001796693 | -0.6230689249 | 0.000480 | + | 10 | -1.0001813250 | -0.6235244946 | 0.000201 | + | 11 | -1.0001815995 | -0.6237135391 | 0.000083 | + | 12 | -1.0001816452 | -0.6237917693 | 0.000035 | + | 13 | -1.0001816528 | -0.6238240696 | 0.000014 | + | 14 | -1.0001816541 | -0.6238373824 | 0.000006 | + | 15 | -1.0001816543 | -0.6238428619 | 0.000002 | + | 16 | -1.0001816543 | -0.6238451147 | 0.000001 | + | 17 | -1.0001816543 | -0.6238460403 | 0.000000 | + | 18 | -1.0001816543 | -0.6238464203 | 0.000000 | + | 19 | -1.0001816543 | -0.6238465762 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3786087642 au + One-electron a energy: -0.6893043821 au + One-electron b energy: -0.6893043821 au + Kinetic energy: 0.9974126930 au + Kinetic a energy: 0.4987063465 au + Kinetic b energy: 0.4987063465 au + Potential energy: -2.3760214572 au + Potential a energy: -1.1880107286 au + Potential b energy: -1.1880107286 au + ------------------------------------------------- + Two-electron energy: 0.1894352489 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1894352489 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8132818251 au + Hartree aa energy: 0.3119232881 au + Hartree ab energy: 0.1894352489 au + Hartree bb energy: 0.3119232881 au + Exchange energy: -0.6238465762 au + Exchange a energy: -0.3119232881 au + Exchange b energy: -0.3119232881 au + ------------------------------------------------- + Electronic energy: -1.1891735153 au + Nuclear repulsion: 0.1889918610 au + UHF energy: -1.0001816543 au + ------------------------------------------------- + UHF HOMO a energy: -13.602132 eV + UHF LUMO a energy: 1.339753 eV + UHF HOMOa-LUMOa gap: 14.941885 eV + ------------------------------------------------- + UHF HOMO b energy: -13.602132 eV + UHF LUMO b energy: 1.339753 eV + UHF HOMOb-LUMOb gap : 14.941885 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.227666 + (exact) : 0.000000 + : 0.990624 + ------------------------------------------------- + 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 0.01856401 0.73163825 0.05936252 -0.01034437 -0.16208080 + 2 -0.00190137 0.02059080 -0.00853150 0.37980957 -0.04375167 + 3 -0.00702019 -0.77646665 -0.01884103 -3.12809152 0.23995645 + 4 -0.00186146 0.88170072 0.29937551 1.96100678 -0.12108308 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00001470 -0.00268611 0.03498919 -0.06896746 0.42086374 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00077517 0.00966593 -0.13499785 0.25087399 -1.53629301 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00118074 -0.00478531 0.07356554 -0.13047686 0.84216632 + 14 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00014599 0.00877329 0.00166944 0.02610991 0.00063222 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00003913 0.00881369 -0.00389860 0.02677193 -0.00590137 + 20 0.00005570 0.07849062 -0.01349745 0.34101638 -0.04274648 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 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0.00000000 -0.14097886 2.34865428 -0.01427828 -0.02457724 + 69 -2.14851768 0.00000000 0.00000000 0.00000000 0.00000000 + 70 -0.00000000 -0.34559277 5.25558081 -0.00557097 -0.02833842 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49986912 + 2 0.04923502 + 3 0.25378913 + 4 0.35874134 + 5 0.42596686 + 6 0.46879517 + 7 0.46879517 + 8 0.55472032 + 9 0.55472032 + 10 0.70077793 + 11 1.10871096 + 12 1.23317717 + 13 1.81388021 + 14 1.81388021 + 15 1.83512407 + 16 1.90255864 + 17 1.90255864 + 18 1.90472487 + 19 2.06801596 + 20 2.06801596 + 21 2.07150882 + 22 2.07150882 + 23 2.09193906 + 24 2.11270321 + 25 2.11270321 + 26 2.11933698 + 27 2.11933698 + 28 2.30871424 + 29 3.05902016 + 30 3.15317169 + 31 4.42413698 + 32 4.42413698 + 33 4.49105635 + 34 4.49105635 + 35 4.51008393 + 36 4.56407000 + 37 6.05476553 + 38 6.05476553 + 39 6.05476604 + 40 6.05476604 + 41 6.05503382 + 42 6.05503382 + 43 6.06105343 + 44 6.08638495 + 45 6.08638495 + 46 6.08639422 + 47 6.08639422 + 48 6.08662864 + 49 6.08662864 + 50 6.09293812 + 51 8.12043597 + 52 8.12043597 + 53 8.12049687 + 54 8.12049687 + 55 8.12081536 + 56 8.16454197 + 57 8.16454197 + 58 8.16623086 + 59 8.16623086 + 60 8.21854190 + 61 9.64002703 + 62 9.69905102 + 63 9.69905102 + 64 9.70976866 + 65 9.74672830 + 66 9.74672830 + 67 9.74691959 + 68 9.78626885 + 69 22.38403935 + 70 22.60536551 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49986912 + 2 0.04923502 + 3 0.25378913 + 4 0.35874134 + 5 0.42596686 + 6 0.46879517 + 7 0.46879517 + 8 0.55472032 + 9 0.55472032 + 10 0.70077793 + 11 1.10871096 + 12 1.23317717 + 13 1.81388021 + 14 1.81388021 + 15 1.83512407 + 16 1.90255864 + 17 1.90255864 + 18 1.90472487 + 19 2.06801596 + 20 2.06801596 + 21 2.07150882 + 22 2.07150882 + 23 2.09193906 + 24 2.11270321 + 25 2.11270321 + 26 2.11933698 + 27 2.11933698 + 28 2.30871424 + 29 3.05902016 + 30 3.15317169 + 31 4.42413698 + 32 4.42413698 + 33 4.49105635 + 34 4.49105635 + 35 4.51008393 + 36 4.56407000 + 37 6.05476553 + 38 6.05476553 + 39 6.05476604 + 40 6.05476604 + 41 6.05503382 + 42 6.05503382 + 43 6.06105343 + 44 6.08638495 + 45 6.08638495 + 46 6.08639422 + 47 6.08639422 + 48 6.08662864 + 49 6.08662864 + 50 6.09293812 + 51 8.12043597 + 52 8.12043597 + 53 8.12049687 + 54 8.12049687 + 55 8.12081536 + 56 8.16454197 + 57 8.16454197 + 58 8.16623086 + 59 8.16623086 + 60 8.21854190 + 61 9.64002703 + 62 9.69905102 + 63 9.69905102 + 64 9.70976866 + 65 9.74672830 + 66 9.74672830 + 67 9.74691959 + 68 9.78626885 + 69 22.38403935 + 70 22.60536551 + + Total CPU time for UHF = 1.597 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.469 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.356834 | 9.709960 | + | 2 | 0.359273 | 9.776328 | + | 3 | 0.473683 | 12.889571 | + | 4 | 0.479581 | 13.050073 | + | 5 | 0.590644 | 16.072236 | + | 6 | 0.590644 | 16.072236 | + | 7 | 0.590841 | 16.077592 | + | 8 | 0.603857 | 16.431790 | + | 9 | 0.603857 | 16.431790 | + | 10 | 0.610500 | 16.612546 | + | 11 | 0.690387 | 18.786391 | + | 12 | 0.690643 | 18.793359 | + | 13 | 0.865152 | 23.541988 | + | 14 | 0.865152 | 23.541988 | + | 15 | 0.866290 | 23.572962 | + | 16 | 0.866290 | 23.572962 | + | 17 | 0.945611 | 25.731391 | + | 18 | 0.950013 | 25.851175 | + | 19 | 1.219146 | 33.174645 | + | 20 | 1.220543 | 33.212663 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.694682 0.482584 0.115586 + 3 -0.000000 -0.000000 0.473717 0.224408 0.070866 + 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 -1.062476 1.128854 0.444649 + 8 0.050178 1.337637 0.000000 1.791792 0.721324 + 9 -1.337637 0.050178 0.000000 1.791792 0.721324 + 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 11 -0.000000 -0.000000 -0.045227 0.002045 0.000941 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000827 0.022221 0.000000 0.000494 0.000285 + 14 0.022221 -0.000827 0.000000 0.000494 0.000285 + 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 -0.241328 0.058239 0.036885 + 19 0.000000 0.000000 -0.001151 0.000001 0.000001 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.709960 eV f = 0.0000 = 0.2296 + ------------------------------------------------------------- + 1A -> 2A = -0.692382 + 1B -> 2B = -0.692382 + + ------------------------------------------------------------- + Excitation n. 2: 9.776328 eV f = 0.1156 = 0.2500 + ------------------------------------------------------------- + 1A -> 2A = -0.693674 + 1A -> 5A = -0.123452 + 1B -> 2B = 0.693674 + 1B -> 5B = 0.123452 + + ------------------------------------------------------------- + Excitation n. 3: 12.889571 eV f = 0.0709 = 0.9910 + ------------------------------------------------------------- + 1A -> 3A = -0.694988 + 1A -> 5A = -0.107946 + 1B -> 3B = 0.694988 + 1B -> 5B = 0.107946 + + ------------------------------------------------------------- + Excitation n. 4: 13.050073 eV f = 0.0000 = 0.9901 + ------------------------------------------------------------- + 1A -> 3A = 0.694845 + 1B -> 3B = 0.694845 + + ------------------------------------------------------------- + Excitation n. 5: 16.072236 eV f = 0.0000 = 1.0210 + ------------------------------------------------------------- + 1A -> 6A = -0.668489 + 1A -> 7A = 0.155032 + 1A -> 8A = -0.114821 + 1A -> 9A = 0.120878 + 1B -> 6B = -0.569065 + 1B -> 7B = 0.383508 + 1B -> 8B = -0.103100 + 1B -> 9B = 0.131018 + + ------------------------------------------------------------- + Excitation n. 6: 16.072236 eV f = 0.0000 = 1.0210 + ------------------------------------------------------------- + 1A -> 6A = 0.155032 + 1A -> 7A = 0.668489 + 1A -> 8A = 0.120878 + 1A -> 9A = 0.114821 + 1B -> 6B = 0.383508 + 1B -> 7B = 0.569065 + 1B -> 8B = 0.131018 + 1B -> 9B = 0.103100 + + ------------------------------------------------------------- + Excitation n. 7: 16.077592 eV f = 0.4446 = 0.9704 + ------------------------------------------------------------- + 1A -> 2A = -0.120703 + 1A -> 4A = 0.145355 + 1A -> 5A = 0.649054 + 1A -> 10A = -0.178878 + 1B -> 2B = 0.120703 + 1B -> 4B = -0.145355 + 1B -> 5B = -0.649054 + 1B -> 10B = 0.178878 + + ------------------------------------------------------------- + Excitation n. 8: 16.431790 eV f = 0.7213 = 0.9834 + ------------------------------------------------------------- + 1A -> 6A = -0.603278 + 1A -> 7A = -0.318441 + 1A -> 8A = -0.181838 + 1B -> 6B = 0.677214 + 1B -> 8B = 0.179400 + + ------------------------------------------------------------- + Excitation n. 9: 16.431790 eV f = 0.7213 = 0.9834 + ------------------------------------------------------------- + 1A -> 6A = -0.318441 + 1A -> 7A = 0.603278 + 1A -> 9A = 0.181838 + 1B -> 7B = -0.677214 + 1B -> 9B = -0.179400 + + ------------------------------------------------------------- + Excitation n. 10: 16.612546 eV f = 0.0000 = 0.8605 + ------------------------------------------------------------- + 1A -> 4A = 0.169780 + 1A -> 5A = 0.651398 + 1A -> 10A = -0.182805 + 1B -> 4B = 0.169780 + 1B -> 5B = 0.651398 + 1B -> 10B = -0.182805 + + ------------------------------------------------------------- + Excitation n. 11: 18.786391 eV f = 0.0009 = 0.8795 + ------------------------------------------------------------- + 1A -> 4A = -0.689906 + 1A -> 5A = 0.142403 + 1B -> 4B = 0.689906 + 1B -> 5B = -0.142403 + + ------------------------------------------------------------- + Excitation n. 12: 18.793359 eV f = 0.0000 = 0.8866 + ------------------------------------------------------------- + 1A -> 4A = 0.683744 + 1A -> 5A = -0.169956 + 1B -> 4B = 0.683744 + 1B -> 5B = -0.169956 + + ------------------------------------------------------------- + Excitation n. 13: 23.541988 eV f = 0.0003 = 1.0163 + ------------------------------------------------------------- + 1A -> 6A = 0.162255 + 1A -> 8A = -0.679465 + 1B -> 6B = -0.182117 + 1B -> 8B = 0.670337 + 1B -> 9B = -0.129497 + + ------------------------------------------------------------- + Excitation n. 14: 23.541988 eV f = 0.0003 = 1.0163 + ------------------------------------------------------------- + 1A -> 7A = 0.162255 + 1A -> 9A = -0.679465 + 1B -> 7B = -0.182117 + 1B -> 8B = 0.129497 + 1B -> 9B = 0.670337 + + ------------------------------------------------------------- + Excitation n. 15: 23.572962 eV f = 0.0000 = 0.9792 + ------------------------------------------------------------- + 1A -> 6A = 0.155719 + 1A -> 8A = -0.672041 + 1A -> 9A = 0.141942 + 1B -> 6B = 0.167344 + 1B -> 8B = -0.655957 + 1B -> 9B = 0.203734 + + ------------------------------------------------------------- + Excitation n. 16: 23.572962 eV f = 0.0000 = 0.9792 + ------------------------------------------------------------- + 1A -> 7A = -0.155719 + 1A -> 8A = 0.141942 + 1A -> 9A = 0.672041 + 1B -> 7B = -0.167344 + 1B -> 8B = 0.203734 + 1B -> 9B = 0.655957 + + ------------------------------------------------------------- + Excitation n. 17: 25.731391 eV f = 0.0000 = 1.0619 + ------------------------------------------------------------- + 1A -> 5A = 0.176635 + 1A -> 10A = 0.679207 + 1B -> 5B = 0.176635 + 1B -> 10B = 0.679207 + + ------------------------------------------------------------- + Excitation n. 18: 25.851175 eV f = 0.0369 = 0.9242 + ------------------------------------------------------------- + 1A -> 5A = -0.175206 + 1A -> 10A = -0.680081 + 1B -> 5B = 0.175206 + 1B -> 10B = 0.680081 + + ------------------------------------------------------------- + Excitation n. 19: 33.174645 eV f = 0.0000 = 1.0224 + ------------------------------------------------------------- + 1A -> 11A = -0.682985 + 1A -> 12A = 0.165265 + 1B -> 11B = 0.682985 + 1B -> 12B = -0.165265 + + ------------------------------------------------------------- + Excitation n. 20: 33.212663 eV f = 0.0000 = 0.9795 + ------------------------------------------------------------- + 1A -> 11A = -0.680881 + 1A -> 12A = 0.174002 + 1B -> 11B = -0.680881 + 1B -> 12B = 0.174002 + +Thomas-Reiche-Kuhn sum rule = 2.112147 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.204 seconds + diff --git a/output/H2/CIS/h2_cis_quack_48.out b/output/H2/CIS/h2_cis_quack_48.out new file mode 100644 index 0000000..d8b48d2 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_48.out @@ -0,0 +1,2613 @@ +210 significant shell pairs computed in 0.000099 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.444569 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 5.3857194576 + + ------------------ + Nuclear repulsion energy = 0.1856762143 + ------------------ + + 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 = 1.791 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8269074931 | -0.4110251921 | 1.000000 | + | 2 | -0.8768640922 | -0.4088503539 | 0.067895 | + | 3 | -0.9414674020 | -0.4873704520 | 0.075506 | + | 4 | -0.9860592683 | -0.5638649163 | 0.041965 | + | 5 | -0.9977046821 | -0.5995732150 | 0.016734 | + | 6 | -0.9997474436 | -0.6139665692 | 0.006334 | + | 7 | -1.0000746619 | -0.6198499360 | 0.002503 | + | 8 | -1.0001267147 | -0.6222850576 | 0.001058 | + | 9 | -1.0001350777 | -0.6232947221 | 0.000442 | + | 10 | -1.0001364355 | -0.6237124136 | 0.000184 | + | 11 | -1.0001366576 | -0.6238846943 | 0.000076 | + | 12 | -1.0001366941 | -0.6239555616 | 0.000031 | + | 13 | -1.0001367002 | -0.6239846485 | 0.000013 | + | 14 | -1.0001367012 | -0.6239965664 | 0.000005 | + | 15 | -1.0001367013 | -0.6240014430 | 0.000002 | + | 16 | -1.0001367014 | -0.6240034364 | 0.000001 | + | 17 | -1.0001367014 | -0.6240042506 | 0.000000 | + | 18 | -1.0001367014 | -0.6240045829 | 0.000000 | + | 19 | -1.0001367014 | -0.6240047185 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3718619965 au + One-electron a energy: -0.6859309983 au + One-electron b energy: -0.6859309983 au + Kinetic energy: 0.9977503177 au + Kinetic a energy: 0.4988751589 au + Kinetic b energy: 0.4988751589 au + Potential energy: -2.3696123142 au + Potential a energy: -1.1848061571 au + Potential b energy: -1.1848061571 au + ------------------------------------------------- + Two-electron energy: 0.1860490809 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1860490809 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8100537994 au + Hartree aa energy: 0.3120023592 au + Hartree ab energy: 0.1860490809 au + Hartree bb energy: 0.3120023592 au + Exchange energy: -0.6240047185 au + Exchange a energy: -0.3120023592 au + Exchange b energy: -0.3120023592 au + ------------------------------------------------- + Electronic energy: -1.1858129156 au + Nuclear repulsion: 0.1856762143 au + UHF energy: -1.0001367014 au + ------------------------------------------------- + UHF HOMO a energy: -13.602480 eV + UHF LUMO a energy: 1.331096 eV + UHF HOMOa-LUMOa gap: 14.933576 eV + ------------------------------------------------- + UHF HOMO b energy: -13.602480 eV + UHF LUMO b energy: 1.331096 eV + UHF HOMOb-LUMOb gap : 14.933576 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.228817 + (exact) : 0.000000 + : 0.991906 + ------------------------------------------------- + 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 -0.01689510 0.73093831 -0.06188508 0.01687669 0.16681617 + 2 0.00173078 0.02036815 0.00577645 -0.37683173 0.05820021 + 3 0.00654785 -0.77565905 0.02838535 3.11169121 -0.37708995 + 4 0.00154778 0.87910918 -0.29483878 -1.94646913 0.19326526 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00002147 -0.00297938 -0.03219675 0.05886795 -0.43672597 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00057891 0.01076458 0.12431815 -0.21400751 1.59426841 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00104198 -0.00497487 -0.06144343 0.10866021 -0.85814440 + 14 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00003833 0.00883204 0.00373664 -0.02655366 0.00747150 + 20 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 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0.00000000 + 70 0.00000000 0.00000000 5.25586255 -0.02842479 0.01261039 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49988191 + 2 0.04891688 + 3 0.25373552 + 4 0.35898946 + 5 0.42514653 + 6 0.47011368 + 7 0.47011368 + 8 0.55322306 + 9 0.55322306 + 10 0.69261567 + 11 1.11022153 + 12 1.23169673 + 13 1.81484198 + 14 1.81484198 + 15 1.82519237 + 16 1.90264907 + 17 1.90264907 + 18 1.91462570 + 19 2.06803241 + 20 2.06803241 + 21 2.07113210 + 22 2.07113210 + 23 2.09362979 + 24 2.11272972 + 25 2.11272972 + 26 2.11734954 + 27 2.11734954 + 28 2.28436543 + 29 3.05487159 + 30 3.15295219 + 31 4.42371699 + 32 4.42371699 + 33 4.49063383 + 34 4.49063383 + 35 4.49697795 + 36 4.56918338 + 37 6.05479501 + 38 6.05479501 + 39 6.05479566 + 40 6.05479566 + 41 6.05498017 + 42 6.05498017 + 43 6.05961223 + 44 6.08642821 + 45 6.08642821 + 46 6.08643570 + 47 6.08643570 + 48 6.08659368 + 49 6.08659368 + 50 6.09133601 + 51 8.12054259 + 52 8.12054259 + 53 8.12062731 + 54 8.12062731 + 55 8.12328998 + 56 8.16460114 + 57 8.16460114 + 58 8.16570372 + 59 8.16570372 + 60 8.20580249 + 61 9.63819356 + 62 9.69876086 + 63 9.69876086 + 64 9.71192580 + 65 9.74172345 + 66 9.74659781 + 67 9.74659781 + 68 9.78357943 + 69 22.33914230 + 70 22.62482055 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49988191 + 2 0.04891688 + 3 0.25373552 + 4 0.35898946 + 5 0.42514653 + 6 0.47011368 + 7 0.47011368 + 8 0.55322306 + 9 0.55322306 + 10 0.69261567 + 11 1.11022153 + 12 1.23169673 + 13 1.81484198 + 14 1.81484198 + 15 1.82519237 + 16 1.90264907 + 17 1.90264907 + 18 1.91462570 + 19 2.06803241 + 20 2.06803241 + 21 2.07113210 + 22 2.07113210 + 23 2.09362979 + 24 2.11272972 + 25 2.11272972 + 26 2.11734954 + 27 2.11734954 + 28 2.28436543 + 29 3.05487159 + 30 3.15295219 + 31 4.42371699 + 32 4.42371699 + 33 4.49063383 + 34 4.49063383 + 35 4.49697795 + 36 4.56918338 + 37 6.05479501 + 38 6.05479501 + 39 6.05479566 + 40 6.05479566 + 41 6.05498017 + 42 6.05498017 + 43 6.05961223 + 44 6.08642821 + 45 6.08642821 + 46 6.08643570 + 47 6.08643570 + 48 6.08659368 + 49 6.08659368 + 50 6.09133601 + 51 8.12054259 + 52 8.12054259 + 53 8.12062731 + 54 8.12062731 + 55 8.12328998 + 56 8.16460114 + 57 8.16460114 + 58 8.16570372 + 59 8.16570372 + 60 8.20580249 + 61 9.63819356 + 62 9.69876086 + 63 9.69876086 + 64 9.71192580 + 65 9.74172345 + 66 9.74659781 + 67 9.74659781 + 68 9.78357943 + 69 22.33914230 + 70 22.62482055 + + Total CPU time for UHF = 1.997 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.364 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.359227 | 9.775058 | + | 2 | 0.361313 | 9.831833 | + | 3 | 0.474365 | 12.908134 | + | 4 | 0.479695 | 13.053163 | + | 5 | 0.588946 | 16.026045 | + | 6 | 0.591382 | 16.092319 | + | 7 | 0.591382 | 16.092319 | + | 8 | 0.603792 | 16.430021 | + | 9 | 0.603792 | 16.430021 | + | 10 | 0.607787 | 16.538720 | + | 11 | 0.694028 | 18.885455 | + | 12 | 0.694462 | 18.897282 | + | 13 | 0.867670 | 23.610495 | + | 14 | 0.867670 | 23.610495 | + | 15 | 0.868626 | 23.636508 | + | 16 | 0.868626 | 23.636508 | + | 17 | 0.940981 | 25.605390 | + | 18 | 0.945084 | 25.717059 | + | 19 | 1.219312 | 33.179171 | + | 20 | 1.220507 | 33.211685 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.673243 0.453256 0.109178 + 3 0.000000 0.000000 0.460779 0.212318 0.067144 + 4 -0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 -1.078918 1.164064 0.457047 + 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 -0.257917 1.313311 0.000000 1.791308 0.721052 + 9 1.313311 0.257917 0.000000 1.791308 0.721052 + 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 11 -0.000000 0.000000 0.067633 0.004574 0.002116 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.005439 -0.016239 0.000000 0.000293 0.000170 + 14 -0.016239 -0.005439 0.000000 0.000293 0.000170 + 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 -0.237343 0.056332 0.035492 + 19 0.000000 -0.000000 -0.000300 0.000000 0.000000 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.775058 eV f = 0.0000 = 0.2339 + ------------------------------------------------------------- + 1A -> 2A = 0.692161 + 1A -> 3A = 0.102017 + 1B -> 2B = 0.692161 + 1B -> 3B = -0.102017 + + ------------------------------------------------------------- + Excitation n. 2: 9.831833 eV f = 0.1092 = 0.2550 + ------------------------------------------------------------- + 1A -> 2A = 0.693553 + 1A -> 5A = -0.122176 + 1B -> 2B = -0.693553 + 1B -> 5B = -0.122176 + + ------------------------------------------------------------- + Excitation n. 3: 12.908134 eV f = 0.0671 = 0.9873 + ------------------------------------------------------------- + 1A -> 3A = -0.694662 + 1A -> 5A = -0.107906 + 1B -> 3B = -0.694662 + 1B -> 5B = -0.107906 + + ------------------------------------------------------------- + Excitation n. 4: 13.053163 eV f = 0.0000 = 0.9874 + ------------------------------------------------------------- + 1A -> 3A = -0.694168 + 1B -> 3B = 0.694168 + + ------------------------------------------------------------- + Excitation n. 5: 16.026045 eV f = 0.4570 = 0.9608 + ------------------------------------------------------------- + 1A -> 2A = 0.119321 + 1A -> 4A = 0.183099 + 1A -> 5A = 0.638619 + 1A -> 10A = 0.183935 + 1B -> 2B = -0.119321 + 1B -> 4B = 0.183099 + 1B -> 5B = 0.638619 + 1B -> 10B = -0.183935 + + ------------------------------------------------------------- + Excitation n. 6: 16.092319 eV f = 0.0000 = 1.0178 + ------------------------------------------------------------- + 1A -> 6A = 0.380218 + 1A -> 7A = 0.573438 + 1A -> 9A = -0.156298 + 1B -> 6B = -0.615792 + 1B -> 7B = 0.306916 + 1B -> 9B = -0.125660 + + ------------------------------------------------------------- + Excitation n. 7: 16.092319 eV f = 0.0000 = 1.0178 + ------------------------------------------------------------- + 1A -> 6A = -0.573438 + 1A -> 7A = 0.380218 + 1A -> 8A = -0.156298 + 1B -> 6B = 0.306916 + 1B -> 7B = 0.615792 + 1B -> 8B = 0.125660 + + ------------------------------------------------------------- + Excitation n. 8: 16.430021 eV f = 0.7211 = 0.9861 + ------------------------------------------------------------- + 1A -> 6A = 0.658670 + 1A -> 7A = -0.186104 + 1A -> 8A = 0.172590 + 1B -> 6B = 0.477701 + 1B -> 7B = 0.490186 + 1B -> 8B = 0.163360 + + ------------------------------------------------------------- + Excitation n. 9: 16.430021 eV f = 0.7211 = 0.9861 + ------------------------------------------------------------- + 1A -> 6A = -0.186104 + 1A -> 7A = -0.658670 + 1A -> 9A = 0.172590 + 1B -> 6B = -0.490186 + 1B -> 7B = 0.477701 + 1B -> 9B = -0.163360 + + ------------------------------------------------------------- + Excitation n. 10: 16.538720 eV f = 0.0000 = 0.8636 + ------------------------------------------------------------- + 1A -> 4A = 0.207145 + 1A -> 5A = 0.639288 + 1A -> 10A = 0.187451 + 1B -> 4B = -0.207145 + 1B -> 5B = -0.639288 + 1B -> 10B = 0.187451 + + ------------------------------------------------------------- + Excitation n. 11: 18.885455 eV f = 0.0021 = 0.8816 + ------------------------------------------------------------- + 1A -> 4A = 0.680881 + 1A -> 5A = -0.181081 + 1B -> 4B = 0.680881 + 1B -> 5B = -0.181081 + + ------------------------------------------------------------- + Excitation n. 12: 18.897282 eV f = 0.0000 = 0.8862 + ------------------------------------------------------------- + 1A -> 4A = 0.673402 + 1A -> 5A = -0.207556 + 1B -> 4B = -0.673402 + 1B -> 5B = 0.207556 + + ------------------------------------------------------------- + Excitation n. 13: 23.610495 eV f = 0.0002 = 1.0137 + ------------------------------------------------------------- + 1A -> 6A = 0.172733 + 1A -> 8A = -0.663405 + 1A -> 9A = 0.170909 + 1B -> 6B = 0.136952 + 1B -> 7B = 0.108291 + 1B -> 8B = -0.668444 + 1B -> 9B = 0.149995 + + ------------------------------------------------------------- + Excitation n. 14: 23.610495 eV f = 0.0002 = 1.0137 + ------------------------------------------------------------- + 1A -> 7A = -0.172733 + 1A -> 8A = -0.170909 + 1A -> 9A = -0.663405 + 1B -> 6B = -0.108291 + 1B -> 7B = 0.136952 + 1B -> 8B = 0.149995 + 1B -> 9B = 0.668444 + + ------------------------------------------------------------- + Excitation n. 15: 23.636508 eV f = 0.0000 = 0.9825 + ------------------------------------------------------------- + 1A -> 7A = 0.134949 + 1A -> 8A = -0.113595 + 1A -> 9A = 0.679277 + 1B -> 6B = -0.141343 + 1B -> 8B = 0.410507 + 1B -> 9B = 0.552996 + + ------------------------------------------------------------- + Excitation n. 16: 23.636508 eV f = 0.0000 = 0.9825 + ------------------------------------------------------------- + 1A -> 6A = -0.134949 + 1A -> 8A = 0.679277 + 1A -> 9A = 0.113595 + 1B -> 7B = 0.141343 + 1B -> 8B = -0.552996 + 1B -> 9B = 0.410507 + + ------------------------------------------------------------- + Excitation n. 17: 25.605390 eV f = 0.0000 = 1.0555 + ------------------------------------------------------------- + 1A -> 5A = -0.180485 + 1A -> 10A = 0.678283 + 1B -> 5B = 0.180485 + 1B -> 10B = 0.678283 + + ------------------------------------------------------------- + Excitation n. 18: 25.717059 eV f = 0.0355 = 0.9300 + ------------------------------------------------------------- + 1A -> 5A = -0.179080 + 1A -> 10A = 0.679133 + 1B -> 5B = -0.179080 + 1B -> 10B = -0.679133 + + ------------------------------------------------------------- + Excitation n. 19: 33.179171 eV f = 0.0000 = 1.0194 + ------------------------------------------------------------- + 1A -> 11A = -0.684390 + 1A -> 12A = 0.160447 + 1B -> 11B = 0.684390 + 1B -> 12B = -0.160447 + + ------------------------------------------------------------- + Excitation n. 20: 33.211685 eV f = 0.0000 = 0.9822 + ------------------------------------------------------------- + 1A -> 11A = -0.682535 + 1A -> 12A = 0.168353 + 1B -> 11B = -0.682535 + 1B -> 12B = 0.168353 + +Thomas-Reiche-Kuhn sum rule = 2.113421 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 19.161 seconds + diff --git a/output/H2/CIS/h2_cis_quack_49.out b/output/H2/CIS/h2_cis_quack_49.out new file mode 100644 index 0000000..d64cb99 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_49.out @@ -0,0 +1,2611 @@ +210 significant shell pairs computed in 0.000101 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.441530 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 5.4802057638 + + ------------------ + Nuclear repulsion energy = 0.1824749002 + ------------------ + + 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 = 1.016 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8235585842 | -0.4088940245 | 1.000000 | + | 2 | -0.8753238602 | -0.4084637840 | 0.069807 | + | 3 | -0.9431577820 | -0.4909721257 | 0.075777 | + | 4 | -0.9871802315 | -0.5670583591 | 0.040331 | + | 5 | -0.9979491980 | -0.6012068957 | 0.015611 | + | 6 | -0.9997628915 | -0.6147770858 | 0.005841 | + | 7 | -1.0000461398 | -0.6202870865 | 0.002347 | + | 8 | -1.0000903894 | -0.6225548868 | 0.000986 | + | 9 | -1.0000973967 | -0.6234899717 | 0.000410 | + | 10 | -1.0000985202 | -0.6238746841 | 0.000169 | + | 11 | -1.0000987019 | -0.6240325009 | 0.000070 | + | 12 | -1.0000987315 | -0.6240970707 | 0.000029 | + | 13 | -1.0000987363 | -0.6241234326 | 0.000012 | + | 14 | -1.0000987371 | -0.6241341774 | 0.000005 | + | 15 | -1.0000987373 | -0.6241385511 | 0.000002 | + | 16 | -1.0000987373 | -0.6241403297 | 0.000001 | + | 17 | -1.0000987373 | -0.6241410524 | 0.000000 | + | 18 | -1.0000987373 | -0.6241413459 | 0.000000 | + | 19 | -1.0000987373 | -0.6241414650 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3653621967 au + One-electron a energy: -0.6826810983 au + One-electron b energy: -0.6826810983 au + Kinetic energy: 0.9980421126 au + Kinetic a energy: 0.4990210563 au + Kinetic b energy: 0.4990210563 au + Potential energy: -2.3634043093 au + Potential a energy: -1.1817021546 au + Potential b energy: -1.1817021546 au + ------------------------------------------------- + Two-electron energy: 0.1827885592 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1827885592 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.8069300242 au + Hartree aa energy: 0.3120707325 au + Hartree ab energy: 0.1827885592 au + Hartree bb energy: 0.3120707325 au + Exchange energy: -0.6241414650 au + Exchange a energy: -0.3120707325 au + Exchange b energy: -0.3120707325 au + ------------------------------------------------- + Electronic energy: -1.1825736375 au + Nuclear repulsion: 0.1824749002 au + UHF energy: -1.0000987373 au + ------------------------------------------------- + UHF HOMO a energy: -13.602769 eV + UHF LUMO a energy: 1.322978 eV + UHF HOMOa-LUMOa gap: 14.925747 eV + ------------------------------------------------- + UHF HOMO b energy: -13.602769 eV + UHF LUMO b energy: 1.322978 eV + UHF HOMOb-LUMOb gap : 14.925747 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.229811 + (exact) : 0.000000 + : 0.993014 + ------------------------------------------------- + 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 -1.00980413 -0.08904838 -0.08938439 -0.01234111 -0.13841447 + 2 0.00498821 0.00578501 -0.25034563 0.00501116 -0.04921876 + 3 0.00726229 -0.08901462 2.67177261 -0.05771854 0.27818361 + 4 0.00241173 -0.00639595 -2.09581797 0.27415429 -0.02856764 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00031514 0.00489510 0.05118502 0.01010500 0.54120641 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00114101 -0.01307245 -0.18406674 -0.04616060 -1.95741187 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00051888 0.01847974 0.09881880 0.00009722 1.12488963 + 14 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00069918 0.00177676 -0.02465856 -0.00406164 -0.00619614 + 20 -0.00084151 0.01187672 -0.28337876 -0.01055587 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6.05494744 + 42 6.05494744 + 43 6.05843119 + 44 6.08646641 + 45 6.08646641 + 46 6.08647242 + 47 6.08647242 + 48 6.08657655 + 49 6.08657655 + 50 6.09008192 + 51 8.12058283 + 52 8.12058283 + 53 8.12072146 + 54 8.12072146 + 55 8.12491315 + 56 8.16465376 + 57 8.16465376 + 58 8.16537144 + 59 8.16537144 + 60 8.19568542 + 61 9.63642104 + 62 9.69855949 + 63 9.69855949 + 64 9.71298881 + 65 9.73565727 + 66 9.74643519 + 67 9.74643519 + 68 9.78317248 + 69 22.29794712 + 70 22.64530146 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49989253 + 2 0.04861854 + 3 0.25360993 + 4 0.35902171 + 5 0.42521897 + 6 0.47131734 + 7 0.47131734 + 8 0.55188480 + 9 0.55188480 + 10 0.68445798 + 11 1.11201737 + 12 1.23010562 + 13 1.81564527 + 14 1.81584677 + 15 1.81584677 + 16 1.90246292 + 17 1.90246292 + 18 1.92541559 + 19 2.06804616 + 20 2.06804616 + 21 2.07064577 + 22 2.07064577 + 23 2.09452985 + 24 2.11275447 + 25 2.11275447 + 26 2.11595042 + 27 2.11595042 + 28 2.26141177 + 29 3.05144259 + 30 3.15250851 + 31 4.42353774 + 32 4.42353774 + 33 4.48146412 + 34 4.49006448 + 35 4.49006448 + 36 4.57668980 + 37 6.05482156 + 38 6.05482156 + 39 6.05482232 + 40 6.05482232 + 41 6.05494744 + 42 6.05494744 + 43 6.05843119 + 44 6.08646641 + 45 6.08646641 + 46 6.08647242 + 47 6.08647242 + 48 6.08657655 + 49 6.08657655 + 50 6.09008192 + 51 8.12058283 + 52 8.12058283 + 53 8.12072146 + 54 8.12072146 + 55 8.12491315 + 56 8.16465376 + 57 8.16465376 + 58 8.16537144 + 59 8.16537144 + 60 8.19568542 + 61 9.63642104 + 62 9.69855949 + 63 9.69855949 + 64 9.71298881 + 65 9.73565727 + 66 9.74643519 + 67 9.74643519 + 68 9.78317248 + 69 22.29794712 + 70 22.64530146 + + Total CPU time for UHF = 1.531 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.804 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.361571 | 9.838850 | + | 2 | 0.363355 | 9.887381 | + | 3 | 0.474980 | 12.924877 | + | 4 | 0.479782 | 13.055528 | + | 5 | 0.587360 | 15.982871 | + | 6 | 0.592044 | 16.110341 | + | 7 | 0.592044 | 16.110341 | + | 8 | 0.603717 | 16.427982 | + | 9 | 0.603717 | 16.427982 | + | 10 | 0.605417 | 16.474233 | + | 11 | 0.697697 | 18.985289 | + | 12 | 0.698286 | 19.001322 | + | 13 | 0.870172 | 23.678594 | + | 14 | 0.870172 | 23.678594 | + | 15 | 0.870971 | 23.700336 | + | 16 | 0.870971 | 23.700336 | + | 17 | 0.936543 | 25.484641 | + | 18 | 0.940356 | 25.588388 | + | 19 | 1.219668 | 33.188854 | + | 20 | 1.220675 | 33.216266 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.652247 0.425426 0.103054 + 3 0.000000 0.000000 -0.446188 0.199084 0.063041 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 -1.094996 1.199016 0.469502 + 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 7 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 8 -0.863026 1.022736 -0.000000 1.790804 0.720760 + 9 1.022736 0.863026 -0.000000 1.790804 0.720760 + 10 0.000000 -0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 -0.089784 0.008061 0.003749 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.000456 0.012390 0.000000 0.000154 0.000089 + 14 -0.012390 -0.000456 0.000000 0.000154 0.000089 + 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 -0.232038 0.053842 0.033754 + 19 -0.000000 -0.000000 -0.000250 0.000000 0.000000 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.838850 eV f = 0.0000 = 0.2384 + ------------------------------------------------------------- + 1A -> 2A = 0.691911 + 1A -> 3A = -0.106225 + 1B -> 2B = 0.691911 + 1B -> 3B = 0.106225 + + ------------------------------------------------------------- + Excitation n. 2: 9.887381 eV f = 0.1031 = 0.2599 + ------------------------------------------------------------- + 1A -> 2A = 0.693397 + 1A -> 5A = 0.120145 + 1B -> 2B = -0.693397 + 1B -> 5B = -0.120145 + + ------------------------------------------------------------- + Excitation n. 3: 12.924877 eV f = 0.0630 = 0.9835 + ------------------------------------------------------------- + 1A -> 3A = 0.694301 + 1A -> 5A = 0.107263 + 1B -> 3B = 0.694301 + 1B -> 5B = -0.107263 + + ------------------------------------------------------------- + Excitation n. 4: 13.055528 eV f = 0.0000 = 0.9843 + ------------------------------------------------------------- + 1A -> 3A = -0.693464 + 1B -> 3B = 0.693464 + + ------------------------------------------------------------- + Excitation n. 5: 15.982871 eV f = 0.4695 = 0.9521 + ------------------------------------------------------------- + 1A -> 2A = -0.117628 + 1A -> 4A = -0.220180 + 1A -> 5A = 0.626030 + 1A -> 10A = -0.188951 + 1B -> 2B = 0.117628 + 1B -> 4B = 0.220180 + 1B -> 5B = -0.626030 + 1B -> 10B = 0.188951 + + ------------------------------------------------------------- + Excitation n. 6: 16.110341 eV f = 0.0000 = 1.0149 + ------------------------------------------------------------- + 1A -> 6A = -0.376227 + 1A -> 7A = -0.578307 + 1A -> 8A = 0.129136 + 1B -> 6B = -0.480617 + 1B -> 7B = 0.494968 + 1B -> 8B = -0.146369 + + ------------------------------------------------------------- + Excitation n. 7: 16.110341 eV f = 0.0000 = 1.0149 + ------------------------------------------------------------- + 1A -> 6A = -0.578307 + 1A -> 7A = 0.376227 + 1A -> 9A = -0.129136 + 1B -> 6B = -0.494968 + 1B -> 7B = -0.480617 + 1B -> 9B = -0.146369 + + ------------------------------------------------------------- + Excitation n. 8: 16.427982 eV f = 0.7208 = 0.9883 + ------------------------------------------------------------- + 1A -> 6A = 0.432821 + 1A -> 7A = 0.533240 + 1A -> 8A = -0.149009 + 1B -> 6B = -0.527465 + 1B -> 7B = 0.439840 + 1B -> 8B = -0.162925 + + ------------------------------------------------------------- + Excitation n. 9: 16.427982 eV f = 0.7208 = 0.9883 + ------------------------------------------------------------- + 1A -> 6A = 0.533240 + 1A -> 7A = -0.432821 + 1A -> 9A = 0.149009 + 1B -> 6B = -0.439840 + 1B -> 7B = -0.527465 + 1B -> 9B = -0.162925 + + ------------------------------------------------------------- + Excitation n. 10: 16.474233 eV f = 0.0000 = 0.8667 + ------------------------------------------------------------- + 1A -> 4A = -0.243590 + 1A -> 5A = 0.625091 + 1A -> 10A = -0.192071 + 1B -> 4B = -0.243590 + 1B -> 5B = 0.625091 + 1B -> 10B = -0.192071 + + ------------------------------------------------------------- + Excitation n. 11: 18.985289 eV f = 0.0037 = 0.8832 + ------------------------------------------------------------- + 1A -> 4A = 0.669655 + 1A -> 5A = 0.219075 + 1B -> 4B = -0.669655 + 1B -> 5B = -0.219075 + + ------------------------------------------------------------- + Excitation n. 12: 19.001322 eV f = 0.0000 = 0.8858 + ------------------------------------------------------------- + 1A -> 4A = 0.660998 + 1A -> 5A = 0.244228 + 1B -> 4B = 0.660998 + 1B -> 5B = 0.244228 + + ------------------------------------------------------------- + Excitation n. 13: 23.678594 eV f = 0.0001 = 1.0114 + ------------------------------------------------------------- + 1A -> 6A = -0.160919 + 1A -> 8A = -0.669720 + 1A -> 9A = 0.155072 + 1B -> 6B = 0.164997 + 1B -> 8B = -0.593576 + 1B -> 9B = -0.346757 + + ------------------------------------------------------------- + Excitation n. 14: 23.678594 eV f = 0.0001 = 1.0114 + ------------------------------------------------------------- + 1A -> 7A = -0.160919 + 1A -> 8A = -0.155072 + 1A -> 9A = -0.669720 + 1B -> 7B = -0.164997 + 1B -> 8B = -0.346757 + 1B -> 9B = 0.593576 + + ------------------------------------------------------------- + Excitation n. 15: 23.700336 eV f = 0.0000 = 0.9853 + ------------------------------------------------------------- + 1A -> 6A = -0.147370 + 1A -> 8A = -0.673208 + 1A -> 9A = 0.154104 + 1B -> 6B = -0.151179 + 1B -> 8B = 0.597194 + 1B -> 9B = 0.346867 + + ------------------------------------------------------------- + Excitation n. 16: 23.700336 eV f = 0.0000 = 0.9853 + ------------------------------------------------------------- + 1A -> 7A = 0.147370 + 1A -> 8A = 0.154104 + 1A -> 9A = 0.673208 + 1B -> 7B = -0.151179 + 1B -> 8B = -0.346867 + 1B -> 9B = 0.597194 + + ------------------------------------------------------------- + Excitation n. 17: 25.484641 eV f = 0.0000 = 1.0495 + ------------------------------------------------------------- + 1A -> 5A = -0.184543 + 1A -> 10A = -0.677205 + 1B -> 5B = -0.184543 + 1B -> 10B = -0.677205 + + ------------------------------------------------------------- + Excitation n. 18: 25.588388 eV f = 0.0338 = 0.9356 + ------------------------------------------------------------- + 1A -> 5A = -0.183080 + 1A -> 10A = -0.678046 + 1B -> 5B = 0.183080 + 1B -> 10B = 0.678046 + + ------------------------------------------------------------- + Excitation n. 19: 33.188854 eV f = 0.0000 = 1.0166 + ------------------------------------------------------------- + 1A -> 11A = -0.686122 + 1A -> 12A = 0.153804 + 1B -> 11B = -0.686122 + 1B -> 12B = 0.153804 + + ------------------------------------------------------------- + Excitation n. 20: 33.216266 eV f = 0.0000 = 0.9848 + ------------------------------------------------------------- + 1A -> 11A = 0.684506 + 1A -> 12A = -0.160967 + 1B -> 11B = -0.684506 + 1B -> 12B = 0.160967 + +Thomas-Reiche-Kuhn sum rule = 2.114797 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 18.360 seconds + diff --git a/output/H2/CIS/h2_cis_quack_5.out b/output/H2/CIS/h2_cis_quack_5.out new file mode 100644 index 0000000..27b1c79 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_5.out @@ -0,0 +1,2583 @@ +210 significant shell pairs computed in 0.000099 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.719550 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 1.3228082878 + + ------------------ + Nuclear repulsion energy = 0.7559674438 + ------------------ + + 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 = 1.228 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0656139944 | -0.7989802601 | 1.000000 | + | 2 | -1.1279274911 | -0.6966225610 | 0.029422 | + | 3 | -1.1312114660 | -0.6783170483 | 0.012815 | + | 4 | -1.1319892033 | -0.6746678808 | 0.008159 | + | 5 | -1.1323273566 | -0.6738131697 | 0.005683 | + | 6 | -1.1324863466 | -0.6735717480 | 0.003936 | + | 7 | -1.1325618099 | -0.6734905518 | 0.002720 | + | 8 | -1.1325976824 | -0.6734592837 | 0.001877 | + | 9 | -1.1326147409 | -0.6734461029 | 0.001295 | + | 10 | -1.1326228538 | -0.6734402363 | 0.000893 | + | 11 | -1.1326267124 | -0.6734375439 | 0.000616 | + | 12 | -1.1326285477 | -0.6734362875 | 0.000425 | + | 13 | -1.1326294206 | -0.6734356959 | 0.000293 | + | 14 | -1.1326298358 | -0.6734354160 | 0.000202 | + | 15 | -1.1326300332 | -0.6734352833 | 0.000139 | + | 16 | -1.1326301272 | -0.6734352202 | 0.000096 | + | 17 | -1.1326301718 | -0.6734351903 | 0.000066 | + | 18 | -1.1326301931 | -0.6734351760 | 0.000046 | + | 19 | -1.1326302032 | -0.6734351692 | 0.000032 | + | 20 | -1.1326302080 | -0.6734351660 | 0.000022 | + | 21 | -1.1326302103 | -0.6734351645 | 0.000015 | + | 22 | -1.1326302114 | -0.6734351638 | 0.000010 | + | 23 | -1.1326302119 | -0.6734351634 | 0.000007 | + | 24 | -1.1326302121 | -0.6734351632 | 0.000005 | + | 25 | -1.1326302123 | -0.6734351632 | 0.000003 | + | 26 | -1.1326302123 | -0.6734351631 | 0.000002 | + | 27 | -1.1326302123 | -0.6734351631 | 0.000002 | + | 28 | -1.1326302124 | -0.6734351631 | 0.000001 | + | 29 | -1.1326302124 | -0.6734351631 | 0.000001 | + | 30 | -1.1326302124 | -0.6734351631 | 0.000001 | + | 31 | -1.1326302124 | -0.6734351631 | 0.000000 | + | 32 | -1.1326302124 | -0.6734351631 | 0.000000 | + | 33 | -1.1326302124 | -0.6734351631 | 0.000000 | + | 34 | -1.1326302124 | -0.6734351631 | 0.000000 | + | 35 | -1.1326302124 | -0.6734351631 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.5620328193 au + One-electron a energy: -1.2810164096 au + One-electron b energy: -1.2810164096 au + Kinetic energy: 1.1697929966 au + Kinetic a energy: 0.5848964983 au + Kinetic b energy: 0.5848964983 au + Potential energy: -3.7318258158 au + Potential a energy: -1.8659129079 au + Potential b energy: -1.8659129079 au + ------------------------------------------------- + Two-electron energy: 0.6734351631 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.6734351631 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.3468703262 au + Hartree aa energy: 0.3367175815 au + Hartree ab energy: 0.6734351631 au + Hartree bb energy: 0.3367175815 au + Exchange energy: -0.6734351631 au + Exchange a energy: -0.3367175815 au + Exchange b energy: -0.3367175815 au + ------------------------------------------------- + Electronic energy: -1.8885976562 au + Nuclear repulsion: 0.7559674438 au + UHF energy: -1.1326302124 au + ------------------------------------------------- + UHF HOMO a energy: -16.533128 eV + UHF LUMO a energy: 4.032662 eV + UHF HOMOa-LUMOa gap: 20.565790 eV + ------------------------------------------------- + UHF HOMO b energy: -16.533128 eV + UHF LUMO b energy: 4.032662 eV + UHF HOMOb-LUMOb gap : 20.565790 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 0.86327484 0.37233490 0.00802623 0.00000000 0.00000000 + 2 -0.04106335 0.69778715 -0.14262818 0.00000000 0.00000000 + 3 -0.16942385 -0.71167365 1.50133408 0.00000000 0.00000000 + 4 -0.16603621 2.99891061 -1.10905979 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.07727578 0.46696384 + 6 0.00000000 0.00000000 0.00000000 -0.46696384 0.07727578 + 7 0.00573888 -0.06970244 -0.04551177 0.00000000 0.00000000 + 8 0.00000000 0.00000000 0.00000000 -0.27582746 -1.66677635 + 9 0.00000000 0.00000000 0.00000000 1.66677635 -0.27582746 + 10 0.01217163 0.54939319 0.22448410 0.00000000 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.13488985 0.81511541 + 12 0.00000000 0.00000000 0.00000000 -0.81511541 0.13488985 + 13 0.01595108 0.18777981 -0.09594275 0.00000000 0.00000000 + 14 0.00092387 0.00393249 -0.01278552 0.00000000 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 -0.00018260 -0.00110344 + 17 0.00092387 0.00393249 -0.01278552 0.00000000 0.00000000 + 18 0.00000000 0.00000000 0.00000000 0.00110344 -0.00018260 + 19 0.00294645 0.02890565 -0.02146622 0.00000000 0.00000000 + 20 0.00022702 0.13387671 -0.18803347 0.00000000 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00105400 0.00636914 + 23 0.00022702 0.13387671 -0.18803347 0.00000000 0.00000000 + 24 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0.00000000 0.00000000 0.00000000 + 54 0.00000001 -3.90878489 -1.75911071 3.09637134 -3.79433023 + 55 0.00000001 -5.19395370 3.65490765 3.04152177 -2.97981606 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -1.43563945 -0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000001 -5.19395370 3.65490765 3.04152177 -2.97981606 + 59 0.96563475 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000004 -22.03301747 8.49152181 1.73989355 0.75707896 + 61 -0.14929376 -0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.04490805 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000002 -12.96116503 6.90447213 -0.31868632 1.31878650 + 64 -0.06676620 -0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.47068285 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.10041744 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000002 -12.96116503 6.90447213 -0.31868632 1.31878650 + 69 -0.98920552 -0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000005 -25.04677534 15.90142563 0.87404213 3.00819978 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.60758125 + 2 0.14819760 + 3 0.20758938 + 4 0.46278682 + 5 0.46278682 + 6 0.50343499 + 7 0.75471898 + 8 0.77085714 + 9 0.77085714 + 10 1.04165639 + 11 1.06999743 + 12 1.36572231 + 13 1.70225100 + 14 1.70225100 + 15 1.94955745 + 16 1.94955745 + 17 2.07096672 + 18 2.20314219 + 19 2.20314219 + 20 2.55708634 + 21 2.55708634 + 22 2.56687633 + 23 2.56687633 + 24 2.65031013 + 25 2.91249267 + 26 3.29399535 + 27 3.32115952 + 28 3.32115952 + 29 3.45469352 + 30 4.23553916 + 31 4.23553916 + 32 4.55197907 + 33 4.98216809 + 34 4.98216809 + 35 5.13907392 + 36 5.70176510 + 37 5.70176510 + 38 6.34796525 + 39 6.34796525 + 40 6.81188906 + 41 6.81188906 + 42 7.28106270 + 43 7.28106270 + 44 7.41102610 + 45 7.52313132 + 46 7.52313132 + 47 7.68877352 + 48 7.87124063 + 49 7.87124063 + 50 7.97505489 + 51 7.97505489 + 52 8.33960909 + 53 8.33960909 + 54 8.84018960 + 55 9.46474110 + 56 9.48731852 + 57 9.48731852 + 58 9.76964348 + 59 9.85120631 + 60 9.85120631 + 61 9.91248321 + 62 9.91248321 + 63 10.18955009 + 64 12.84517856 + 65 13.23026954 + 66 13.23026954 + 67 13.23166855 + 68 16.86864502 + 69 26.31051881 + 70 26.72365176 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.60758125 + 2 0.14819760 + 3 0.20758938 + 4 0.46278682 + 5 0.46278682 + 6 0.50343499 + 7 0.75471898 + 8 0.77085714 + 9 0.77085714 + 10 1.04165639 + 11 1.06999743 + 12 1.36572231 + 13 1.70225100 + 14 1.70225100 + 15 1.94955745 + 16 1.94955745 + 17 2.07096672 + 18 2.20314219 + 19 2.20314219 + 20 2.55708634 + 21 2.55708634 + 22 2.56687633 + 23 2.56687633 + 24 2.65031013 + 25 2.91249267 + 26 3.29399535 + 27 3.32115952 + 28 3.32115952 + 29 3.45469352 + 30 4.23553916 + 31 4.23553916 + 32 4.55197907 + 33 4.98216809 + 34 4.98216809 + 35 5.13907392 + 36 5.70176510 + 37 5.70176510 + 38 6.34796525 + 39 6.34796525 + 40 6.81188906 + 41 6.81188906 + 42 7.28106270 + 43 7.28106270 + 44 7.41102610 + 45 7.52313132 + 46 7.52313132 + 47 7.68877352 + 48 7.87124063 + 49 7.87124063 + 50 7.97505489 + 51 7.97505489 + 52 8.33960909 + 53 8.33960909 + 54 8.84018960 + 55 9.46474110 + 56 9.48731852 + 57 9.48731852 + 58 9.76964348 + 59 9.85120631 + 60 9.85120631 + 61 9.91248321 + 62 9.91248321 + 63 10.18955009 + 64 12.84517856 + 65 13.23026954 + 66 13.23026954 + 67 13.23166855 + 68 16.86864502 + 69 26.31051881 + 70 26.72365176 + + Total CPU time for UHF = 3.053 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.346 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.391504 | 10.653380 | + | 2 | 0.496543 | 13.511618 | + | 3 | 0.505136 | 13.745456 | + | 4 | 0.584000 | 15.891444 | + | 5 | 0.618260 | 16.823707 | + | 6 | 0.618260 | 16.823707 | + | 7 | 0.712153 | 19.378671 | + | 8 | 0.741616 | 20.180399 | + | 9 | 0.741616 | 20.180399 | + | 10 | 0.835845 | 22.744505 | + | 11 | 0.979844 | 26.662906 | + | 12 | 0.999546 | 27.199024 | + | 13 | 0.999546 | 27.199024 | + | 14 | 1.029755 | 28.021050 | + | 15 | 1.033184 | 28.114375 | + | 16 | 1.033184 | 28.114375 | + | 17 | 1.200464 | 32.666282 | + | 18 | 1.313383 | 35.738974 | + | 19 | 1.338849 | 36.431938 | + | 20 | 1.352919 | 36.814800 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.000004 0.000000 0.000000 + 3 0.000000 0.000000 1.173742 1.377671 0.463941 + 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 -0.000000 0.000000 0.000000 + 8 0.472645 -1.074813 -0.000000 1.378617 0.681603 + 9 1.074813 0.472645 -0.000000 1.378617 0.681603 + 10 -0.000000 0.000000 -0.719908 0.518268 0.288794 + 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 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 -0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 -0.000000 0.000000 0.003820 0.000015 0.000013 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.653380 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.634622 + 1A -> 6A = -0.304220 + 1B -> 2B = -0.634622 + 1B -> 6B = -0.304220 + + ------------------------------------------------------------- + Excitation n. 2: 13.511618 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.695854 + 1A -> 10A = -0.102776 + 1B -> 3B = 0.695854 + 1B -> 10B = -0.102776 + + ------------------------------------------------------------- + Excitation n. 3: 13.745456 eV f = 0.4639 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.702979 + 1B -> 2B = 0.702979 + + ------------------------------------------------------------- + Excitation n. 4: 15.891444 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706729 + 1B -> 3B = -0.706729 + + ------------------------------------------------------------- + Excitation n. 5: 16.823707 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.694728 + 1A -> 5A = -0.108888 + 1B -> 4B = 0.701675 + + ------------------------------------------------------------- + Excitation n. 6: 16.823707 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.108888 + 1A -> 5A = -0.694728 + 1B -> 5B = -0.701675 + + ------------------------------------------------------------- + Excitation n. 7: 19.378671 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.311724 + 1A -> 6A = -0.623136 + 1A -> 12A = 0.116035 + 1B -> 2B = 0.311724 + 1B -> 6B = -0.623136 + 1B -> 12B = 0.116035 + + ------------------------------------------------------------- + Excitation n. 8: 20.180399 eV f = 0.6816 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.684927 + 1A -> 5A = 0.175106 + 1B -> 4B = 0.706664 + + ------------------------------------------------------------- + Excitation n. 9: 20.180399 eV f = 0.6816 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.175106 + 1A -> 5A = 0.684927 + 1B -> 5B = -0.706664 + + ------------------------------------------------------------- + Excitation n. 10: 22.744505 eV f = 0.2888 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.702492 + 1B -> 6B = -0.702492 + + ------------------------------------------------------------- + Excitation n. 11: 26.662906 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701040 + 1B -> 7B = 0.701040 + + ------------------------------------------------------------- + Excitation n. 12: 27.199024 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.698517 + 1A -> 9A = -0.100053 + 1B -> 8B = 0.702357 + + ------------------------------------------------------------- + Excitation n. 13: 27.199024 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.100053 + 1A -> 9A = -0.698517 + 1B -> 9B = -0.702357 + + ------------------------------------------------------------- + Excitation n. 14: 28.021050 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.702959 + 1B -> 7B = -0.702959 + + ------------------------------------------------------------- + Excitation n. 15: 28.114375 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.706171 + 1B -> 8B = 0.706534 + + ------------------------------------------------------------- + Excitation n. 16: 28.114375 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.706171 + 1B -> 9B = 0.706534 + + ------------------------------------------------------------- + Excitation n. 17: 32.666282 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.103268 + 1A -> 10A = -0.697158 + 1B -> 3B = -0.103268 + 1B -> 10B = -0.697158 + + ------------------------------------------------------------- + Excitation n. 18: 35.738974 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.703035 + 1B -> 10B = 0.703035 + + ------------------------------------------------------------- + Excitation n. 19: 36.431938 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.703847 + 1B -> 11B = -0.703847 + + ------------------------------------------------------------- + Excitation n. 20: 36.814800 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.706561 + 1B -> 11B = -0.706561 + +Thomas-Reiche-Kuhn sum rule = 2.115954 + + Total CPU time for CIS = 0.007 seconds + + Total CPU time for QuAcK = 19.635 seconds + diff --git a/output/H2/CIS/h2_cis_quack_50.out b/output/H2/CIS/h2_cis_quack_50.out new file mode 100644 index 0000000..4894750 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_50.out @@ -0,0 +1,2609 @@ +210 significant shell pairs computed in 0.000095 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.362074 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 5.5746920701 + + ------------------ + Nuclear repulsion energy = 0.1793821053 + ------------------ + + 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 = 1.600 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8203137832 | -0.4069064444 | 1.000000 | + | 2 | -0.8739511060 | -0.4082291632 | 0.071687 | + | 3 | -0.9449210772 | -0.4945917569 | 0.075868 | + | 4 | -0.9882150043 | -0.5700332830 | 0.038711 | + | 5 | -0.9981625558 | -0.6026808909 | 0.014566 | + | 6 | -0.9997756895 | -0.6154969151 | 0.005389 | + | 7 | -1.0000218244 | -0.6206708796 | 0.002207 | + | 8 | -1.0000596529 | -0.6227897245 | 0.000921 | + | 9 | -1.0000655670 | -0.6236590321 | 0.000381 | + | 10 | -1.0000665049 | -0.6240149116 | 0.000157 | + | 11 | -1.0000666551 | -0.6241601891 | 0.000064 | + | 12 | -1.0000666793 | -0.6242193437 | 0.000026 | + | 13 | -1.0000666832 | -0.6242433809 | 0.000011 | + | 14 | -1.0000666839 | -0.6242531326 | 0.000004 | + | 15 | -1.0000666840 | -0.6242570838 | 0.000002 | + | 16 | -1.0000666840 | -0.6242586832 | 0.000001 | + | 17 | -1.0000666840 | -0.6242593302 | 0.000000 | + | 18 | -1.0000666840 | -0.6242595917 | 0.000000 | + | 19 | -1.0000666840 | -0.6242596974 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3590949081 au + One-electron a energy: -0.6795474540 au + One-electron b energy: -0.6795474540 au + Kinetic energy: 0.9982942193 au + Kinetic a energy: 0.4991471097 au + Kinetic b energy: 0.4991471097 au + Potential energy: -2.3573891274 au + Potential a energy: -1.1786945637 au + Potential b energy: -1.1786945637 au + ------------------------------------------------- + Two-electron energy: 0.1796461188 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1796461188 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8039058162 au + Hartree aa energy: 0.3121298487 au + Hartree ab energy: 0.1796461188 au + Hartree bb energy: 0.3121298487 au + Exchange energy: -0.6242596974 au + Exchange a energy: -0.3121298487 au + Exchange b energy: -0.3121298487 au + ------------------------------------------------- + Electronic energy: -1.1794487893 au + Nuclear repulsion: 0.1793821053 au + UHF energy: -1.0000666840 au + ------------------------------------------------- + UHF HOMO a energy: -13.603008 eV + UHF LUMO a energy: 1.315360 eV + UHF HOMOa-LUMOa gap: 14.918369 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603008 eV + UHF LUMO b energy: 1.315360 eV + UHF HOMOb-LUMOb gap : 14.918369 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.230670 + (exact) : 0.000000 + : 0.993972 + ------------------------------------------------- + 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 0.01396014 -0.72937494 0.06783076 -0.03226992 -0.17207062 + 2 -0.00139193 -0.01996026 -0.00019088 0.36930732 -0.08311057 + 3 -0.00570877 0.77380232 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35 4.48935923 + 36 4.58440814 + 37 6.05484544 + 38 6.05484544 + 39 6.05484628 + 40 6.05484628 + 41 6.05492981 + 42 6.05492981 + 43 6.05750011 + 44 6.08650014 + 45 6.08650014 + 46 6.08650492 + 47 6.08650492 + 48 6.08657189 + 49 6.08657189 + 50 6.08912531 + 51 8.12061837 + 52 8.12061837 + 53 8.12076277 + 54 8.12076277 + 55 8.12582416 + 56 8.16470036 + 57 8.16470036 + 58 8.16516675 + 59 8.16516675 + 60 8.18786559 + 61 9.63481833 + 62 9.69844758 + 63 9.69844758 + 64 9.71275371 + 65 9.72929485 + 66 9.74623592 + 67 9.74623592 + 68 9.78460456 + 69 22.26254714 + 70 22.66429222 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49990133 + 2 0.04833860 + 3 0.25340484 + 4 0.35882865 + 5 0.42618244 + 6 0.47240279 + 7 0.47240279 + 8 0.55070073 + 9 0.55070073 + 10 0.67630781 + 11 1.11401742 + 12 1.22850347 + 13 1.80695424 + 14 1.81686941 + 15 1.81686941 + 16 1.90205195 + 17 1.90205195 + 18 1.93613111 + 19 2.06805803 + 20 2.06805803 + 21 2.07014605 + 22 2.07014605 + 23 2.09485747 + 24 2.11277708 + 25 2.11277708 + 26 2.11497681 + 27 2.11497681 + 28 2.23987370 + 29 3.04883045 + 30 3.15176247 + 31 4.42358485 + 32 4.42358485 + 33 4.46553926 + 34 4.48935923 + 35 4.48935923 + 36 4.58440814 + 37 6.05484544 + 38 6.05484544 + 39 6.05484628 + 40 6.05484628 + 41 6.05492981 + 42 6.05492981 + 43 6.05750011 + 44 6.08650014 + 45 6.08650014 + 46 6.08650492 + 47 6.08650492 + 48 6.08657189 + 49 6.08657189 + 50 6.08912531 + 51 8.12061837 + 52 8.12061837 + 53 8.12076277 + 54 8.12076277 + 55 8.12582416 + 56 8.16470036 + 57 8.16470036 + 58 8.16516675 + 59 8.16516675 + 60 8.18786559 + 61 9.63481833 + 62 9.69844758 + 63 9.69844758 + 64 9.71275371 + 65 9.72929485 + 66 9.74623592 + 67 9.74623592 + 68 9.78460456 + 69 22.26254714 + 70 22.66429222 + + Total CPU time for UHF = 1.870 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 16.432 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.363872 | 9.901452 | + | 2 | 0.365395 | 9.942917 | + | 3 | 0.475517 | 12.939484 | + | 4 | 0.479832 | 13.056884 | + | 5 | 0.586073 | 15.947855 | + | 6 | 0.592637 | 16.126464 | + | 7 | 0.592637 | 16.126464 | + | 8 | 0.603380 | 16.418797 | + | 9 | 0.603633 | 16.425681 | + | 10 | 0.603633 | 16.425681 | + | 11 | 0.701369 | 19.085231 | + | 12 | 0.702089 | 19.104827 | + | 13 | 0.872653 | 23.746102 | + | 14 | 0.872653 | 23.746102 | + | 15 | 0.873318 | 23.764185 | + | 16 | 0.873318 | 23.764185 | + | 17 | 0.932313 | 25.369542 | + | 18 | 0.935842 | 25.465551 | + | 19 | 1.220193 | 33.203135 | + | 20 | 1.221029 | 33.225884 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.631664 0.398999 0.097195 + 3 0.000000 0.000000 0.430159 0.185037 0.058659 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 0.000000 1.110592 1.233414 0.481914 + 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 -0.590421 1.200706 -0.000000 1.790292 0.720453 + 10 -1.200706 -0.590421 0.000000 1.790292 0.720453 + 11 0.000000 0.000000 0.111639 0.012463 0.005828 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.006486 0.004802 0.000000 0.000065 0.000038 + 14 -0.004802 0.006486 0.000000 0.000065 0.000038 + 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 0.225367 0.050790 0.031688 + 19 -0.000000 0.000000 0.000504 0.000000 0.000000 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.901452 eV f = 0.0000 = 0.2430 + ------------------------------------------------------------- + 1A -> 2A = -0.691634 + 1A -> 3A = -0.110516 + 1B -> 2B = 0.691634 + 1B -> 3B = -0.110516 + + ------------------------------------------------------------- + Excitation n. 2: 9.942917 eV f = 0.0972 = 0.2647 + ------------------------------------------------------------- + 1A -> 2A = -0.693206 + 1A -> 5A = 0.117384 + 1B -> 2B = -0.693206 + 1B -> 5B = 0.117384 + + ------------------------------------------------------------- + Excitation n. 3: 12.939484 eV f = 0.0587 = 0.9798 + ------------------------------------------------------------- + 1A -> 3A = -0.693904 + 1A -> 5A = -0.106006 + 1B -> 3B = 0.693904 + 1B -> 5B = -0.106006 + + ------------------------------------------------------------- + Excitation n. 4: 13.056884 eV f = 0.0000 = 0.9809 + ------------------------------------------------------------- + 1A -> 2A = -0.101677 + 1A -> 3A = 0.692741 + 1B -> 2B = 0.101677 + 1B -> 3B = 0.692741 + + ------------------------------------------------------------- + Excitation n. 5: 15.947855 eV f = 0.4819 = 0.9445 + ------------------------------------------------------------- + 1A -> 2A = -0.115615 + 1A -> 4A = -0.255286 + 1A -> 5A = -0.611830 + 1A -> 10A = 0.193885 + 1B -> 2B = -0.115615 + 1B -> 4B = 0.255286 + 1B -> 5B = -0.611830 + 1B -> 10B = -0.193885 + + ------------------------------------------------------------- + Excitation n. 6: 16.126464 eV f = 0.0000 = 1.0125 + ------------------------------------------------------------- + 1A -> 6A = 0.675548 + 1A -> 7A = 0.149134 + 1A -> 9A = -0.114889 + 1B -> 6B = -0.691795 + 1B -> 8B = 0.141067 + + ------------------------------------------------------------- + Excitation n. 7: 16.126464 eV f = 0.0000 = 1.0125 + ------------------------------------------------------------- + 1A -> 6A = 0.149134 + 1A -> 7A = -0.675548 + 1A -> 8A = -0.114889 + 1B -> 7B = -0.691795 + 1B -> 9B = -0.141067 + + ------------------------------------------------------------- + Excitation n. 8: 16.418797 eV f = 0.0000 = 0.8700 + ------------------------------------------------------------- + 1A -> 4A = -0.277877 + 1A -> 5A = -0.609405 + 1A -> 10A = 0.196635 + 1B -> 4B = -0.277877 + 1B -> 5B = 0.609405 + 1B -> 10B = 0.196635 + + ------------------------------------------------------------- + Excitation n. 9: 16.425681 eV f = 0.7205 = 0.9903 + ------------------------------------------------------------- + 1A -> 6A = -0.653896 + 1A -> 7A = 0.217448 + 1A -> 9A = 0.153836 + 1B -> 6B = -0.589046 + 1B -> 7B = -0.357615 + 1B -> 8B = 0.124305 + + ------------------------------------------------------------- + Excitation n. 10: 16.425681 eV f = 0.7205 = 0.9903 + ------------------------------------------------------------- + 1A -> 6A = 0.217448 + 1A -> 7A = 0.653896 + 1A -> 8A = 0.153836 + 1B -> 6B = 0.357615 + 1B -> 7B = -0.589046 + 1B -> 9B = -0.124305 + + ------------------------------------------------------------- + Excitation n. 11: 19.085231 eV f = 0.0058 = 0.8844 + ------------------------------------------------------------- + 1A -> 4A = 0.656771 + 1A -> 5A = -0.254960 + 1B -> 4B = -0.656771 + 1B -> 5B = -0.254960 + + ------------------------------------------------------------- + Excitation n. 12: 19.104827 eV f = 0.0000 = 0.8854 + ------------------------------------------------------------- + 1A -> 4A = 0.647127 + 1A -> 5A = -0.278644 + 1B -> 4B = 0.647127 + 1B -> 5B = 0.278644 + + ------------------------------------------------------------- + Excitation n. 13: 23.746102 eV f = 0.0000 = 1.0095 + ------------------------------------------------------------- + 1A -> 7A = 0.135948 + 1A -> 8A = -0.686809 + 1B -> 6B = 0.102911 + 1B -> 7B = -0.115941 + 1B -> 8B = 0.502212 + 1B -> 9B = 0.472857 + + ------------------------------------------------------------- + Excitation n. 14: 23.746102 eV f = 0.0000 = 1.0095 + ------------------------------------------------------------- + 1A -> 6A = 0.135948 + 1A -> 9A = 0.686809 + 1B -> 6B = 0.115941 + 1B -> 7B = 0.102911 + 1B -> 8B = 0.472857 + 1B -> 9B = -0.502212 + + ------------------------------------------------------------- + Excitation n. 15: 23.764185 eV f = 0.0000 = 0.9877 + ------------------------------------------------------------- + 1A -> 7A = -0.128314 + 1A -> 8A = 0.692045 + 1B -> 7B = -0.111415 + 1B -> 8B = 0.477384 + 1B -> 9B = 0.501722 + + ------------------------------------------------------------- + Excitation n. 16: 23.764185 eV f = 0.0000 = 0.9877 + ------------------------------------------------------------- + 1A -> 6A = 0.128314 + 1A -> 9A = 0.692045 + 1B -> 6B = -0.111415 + 1B -> 8B = -0.501722 + 1B -> 9B = 0.477384 + + ------------------------------------------------------------- + Excitation n. 17: 25.369542 eV f = 0.0000 = 1.0439 + ------------------------------------------------------------- + 1A -> 5A = -0.188911 + 1A -> 10A = -0.675959 + 1B -> 5B = 0.188911 + 1B -> 10B = -0.675959 + + ------------------------------------------------------------- + Excitation n. 18: 25.465551 eV f = 0.0317 = 0.9408 + ------------------------------------------------------------- + 1A -> 5A = 0.187307 + 1A -> 10A = 0.676809 + 1B -> 5B = 0.187307 + 1B -> 10B = -0.676809 + + ------------------------------------------------------------- + Excitation n. 19: 33.203135 eV f = 0.0000 = 1.0140 + ------------------------------------------------------------- + 1A -> 11A = 0.688148 + 1A -> 12A = -0.145224 + 1B -> 11B = 0.688148 + 1B -> 12B = -0.145224 + + ------------------------------------------------------------- + Excitation n. 20: 33.225884 eV f = 0.0000 = 0.9872 + ------------------------------------------------------------- + 1A -> 11A = 0.686760 + 1A -> 12A = -0.151719 + 1B -> 11B = -0.686760 + 1B -> 12B = 0.151719 + +Thomas-Reiche-Kuhn sum rule = 2.116264 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 19.912 seconds + diff --git a/output/H2/CIS/h2_cis_quack_51.out b/output/H2/CIS/h2_cis_quack_51.out new file mode 100644 index 0000000..cc2081c --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_51.out @@ -0,0 +1,2609 @@ +210 significant shell pairs computed in 0.000116 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.727258 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 5.6691783764 + + ------------------ + Nuclear repulsion energy = 0.1763924036 + ------------------ + + 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 = 0.978 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8171711720 | -0.4050534612 | 1.000000 | + | 2 | -0.8727386772 | -0.4081393419 | 0.073535 | + | 3 | -0.9467355973 | -0.4982065917 | 0.075792 | + | 4 | -0.9891667387 | -0.5727995979 | 0.037117 | + | 5 | -0.9983488911 | -0.6040122184 | 0.013595 | + | 6 | -0.9997864187 | -0.6161376055 | 0.004976 | + | 7 | -1.0000011411 | -0.6210086319 | 0.002081 | + | 8 | -1.0000336618 | -0.6229945156 | 0.000864 | + | 9 | -1.0000386891 | -0.6238056117 | 0.000355 | + | 10 | -1.0000394788 | -0.6241361818 | 0.000145 | + | 11 | -1.0000396042 | -0.6242705381 | 0.000059 | + | 12 | -1.0000396242 | -0.6243250121 | 0.000024 | + | 13 | -1.0000396275 | -0.6243470546 | 0.000010 | + | 14 | -1.0000396280 | -0.6243559601 | 0.000004 | + | 15 | -1.0000396281 | -0.6243595539 | 0.000002 | + | 16 | -1.0000396281 | -0.6243610028 | 0.000001 | + | 17 | -1.0000396281 | -0.6243615865 | 0.000000 | + | 18 | -1.0000396281 | -0.6243618215 | 0.000000 | + | 19 | -1.0000396281 | -0.6243619162 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3530468743 au + One-electron a energy: -0.6765234372 au + One-electron b energy: -0.6765234372 au + Kinetic energy: 0.9985119821 au + Kinetic a energy: 0.4992559911 au + Kinetic b energy: 0.4992559911 au + Potential energy: -2.3515588564 au + Potential a energy: -1.1757794282 au + Potential b energy: -1.1757794282 au + ------------------------------------------------- + Two-electron energy: 0.1766148427 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1766148427 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.8009767588 au + Hartree aa energy: 0.3121809581 au + Hartree ab energy: 0.1766148427 au + Hartree bb energy: 0.3121809581 au + Exchange energy: -0.6243619162 au + Exchange a energy: -0.3121809581 au + Exchange b energy: -0.3121809581 au + ------------------------------------------------- + Electronic energy: -1.1764320316 au + Nuclear repulsion: 0.1763924036 au + UHF energy: -1.0000396281 au + ------------------------------------------------- + UHF HOMO a energy: -13.603206 eV + UHF LUMO a energy: 1.308208 eV + UHF HOMOa-LUMOa gap: 14.911413 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603206 eV + UHF LUMO b energy: 1.308208 eV + UHF HOMOb-LUMOb gap : 14.911413 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.231411 + (exact) : 0.000000 + : 0.994799 + ------------------------------------------------- + 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 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315 + 2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572 + 3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192 + 4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105 + 14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016 + 20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390 + 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00032692 -0.00729521 -0.06546989 0.04226598 -0.83175743 + 36 0.01267654 -0.72853362 -0.07147186 -0.03997098 0.17169146 + 37 -0.00122687 -0.01979179 -0.00225232 0.36540494 0.09254415 + 38 -0.00534356 0.77286156 0.04981670 -3.02611757 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8.12064983 + 53 8.12077796 + 54 8.12077796 + 55 8.12617589 + 56 8.16474152 + 57 8.16474152 + 58 8.16504429 + 59 8.16504429 + 60 8.18198192 + 61 9.63349960 + 62 9.69841839 + 63 9.69841839 + 64 9.71101899 + 65 9.72366713 + 66 9.74600212 + 67 9.74600212 + 68 9.78691239 + 69 22.23432836 + 70 22.67973874 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49990859 + 2 0.04807575 + 3 0.25311610 + 4 0.35842477 + 5 0.42799335 + 6 0.47336949 + 7 0.47336949 + 8 0.54966432 + 9 0.54966432 + 10 0.66818082 + 11 1.11613319 + 12 1.22698710 + 13 1.79938265 + 14 1.81788539 + 15 1.81788539 + 16 1.90147419 + 17 1.90147419 + 18 1.94613660 + 19 2.06806851 + 20 2.06806851 + 21 2.06968923 + 22 2.06968923 + 23 2.09475626 + 24 2.11279748 + 25 2.11279748 + 26 2.11430455 + 27 2.11430455 + 28 2.21980377 + 29 3.04707131 + 30 3.15069066 + 31 4.42383043 + 32 4.42383043 + 33 4.45035025 + 34 4.48854140 + 35 4.48854140 + 36 4.59105589 + 37 6.05486689 + 38 6.05486689 + 39 6.05486779 + 40 6.05486779 + 41 6.05492270 + 42 6.05492270 + 43 6.05679034 + 44 6.08652993 + 45 6.08652993 + 46 6.08653368 + 47 6.08653368 + 48 6.08657554 + 49 6.08657554 + 50 6.08841369 + 51 8.12064983 + 52 8.12064983 + 53 8.12077796 + 54 8.12077796 + 55 8.12617589 + 56 8.16474152 + 57 8.16474152 + 58 8.16504429 + 59 8.16504429 + 60 8.18198192 + 61 9.63349960 + 62 9.69841839 + 63 9.69841839 + 64 9.71101899 + 65 9.72366713 + 66 9.74600212 + 67 9.74600212 + 68 9.78691239 + 69 22.23432836 + 70 22.67973874 + + Total CPU time for UHF = 1.481 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.848 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.366132 | 9.962965 | + | 2 | 0.367434 | 9.998391 | + | 3 | 0.475966 | 12.951704 | + | 4 | 0.479836 | 13.056995 | + | 5 | 0.585071 | 15.920588 | + | 6 | 0.593165 | 16.140854 | + | 7 | 0.593165 | 16.140854 | + | 8 | 0.601658 | 16.371945 | + | 9 | 0.603539 | 16.423135 | + | 10 | 0.603539 | 16.423135 | + | 11 | 0.705018 | 19.184514 | + | 12 | 0.705845 | 19.207027 | + | 13 | 0.875106 | 23.812857 | + | 14 | 0.875106 | 23.812857 | + | 15 | 0.875656 | 23.827823 | + | 16 | 0.875656 | 23.827823 | + | 17 | 0.928313 | 25.260693 | + | 18 | 0.931564 | 25.349149 | + | 19 | 1.220863 | 33.221373 | + | 20 | 1.221545 | 33.239924 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.611468 0.373894 0.091588 + 3 -0.000000 0.000000 0.412962 0.170538 0.054113 + 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 -1.125580 1.266930 0.494163 + 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 0.023246 1.337626 -0.000000 1.789783 0.720136 + 10 -1.337626 0.023246 -0.000000 1.789783 0.720136 + 11 0.000000 -0.000000 -0.133073 0.017708 0.008323 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.000210 -0.004143 -0.000000 0.000017 0.000010 + 14 0.004143 -0.000210 0.000000 0.000017 0.000010 + 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 0.217316 0.047226 0.029330 + 19 0.000000 -0.000000 0.000470 0.000000 0.000000 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.962965 eV f = 0.0000 = 0.2477 + ------------------------------------------------------------- + 1A -> 2A = -0.691329 + 1A -> 3A = 0.114850 + 1B -> 2B = 0.691329 + 1B -> 3B = 0.114850 + + ------------------------------------------------------------- + Excitation n. 2: 9.998391 eV f = 0.0916 = 0.2694 + ------------------------------------------------------------- + 1A -> 2A = 0.692979 + 1A -> 5A = 0.113999 + 1B -> 2B = 0.692979 + 1B -> 5B = 0.113999 + + ------------------------------------------------------------- + Excitation n. 3: 12.951704 eV f = 0.0541 = 0.9759 + ------------------------------------------------------------- + 1A -> 3A = -0.693470 + 1A -> 5A = -0.104176 + 1B -> 3B = 0.693470 + 1B -> 5B = -0.104176 + + ------------------------------------------------------------- + Excitation n. 4: 13.056995 eV f = 0.0000 = 0.9771 + ------------------------------------------------------------- + 1A -> 2A = 0.106091 + 1A -> 3A = 0.692003 + 1B -> 2B = -0.106091 + 1B -> 3B = 0.692003 + + ------------------------------------------------------------- + Excitation n. 5: 15.920588 eV f = 0.4942 = 0.9378 + ------------------------------------------------------------- + 1A -> 2A = -0.113292 + 1A -> 4A = -0.287266 + 1A -> 5A = 0.596813 + 1A -> 10A = -0.198682 + 1B -> 2B = -0.113292 + 1B -> 4B = -0.287266 + 1B -> 5B = 0.596813 + 1B -> 10B = 0.198682 + + ------------------------------------------------------------- + Excitation n. 6: 16.140854 eV f = 0.0000 = 1.0104 + ------------------------------------------------------------- + 1A -> 6A = -0.298816 + 1A -> 7A = -0.626012 + 1A -> 8A = 0.131682 + 1B -> 6B = 0.627120 + 1B -> 7B = 0.296483 + 1B -> 9B = -0.132104 + + ------------------------------------------------------------- + Excitation n. 7: 16.140854 eV f = 0.0000 = 1.0104 + ------------------------------------------------------------- + 1A -> 6A = -0.626012 + 1A -> 7A = 0.298816 + 1A -> 9A = -0.131682 + 1B -> 6B = -0.296483 + 1B -> 7B = 0.627120 + 1B -> 8B = -0.132104 + + ------------------------------------------------------------- + Excitation n. 8: 16.371945 eV f = 0.0000 = 0.8733 + ------------------------------------------------------------- + 1A -> 4A = 0.308908 + 1A -> 5A = -0.593074 + 1A -> 10A = 0.201093 + 1B -> 4B = -0.308908 + 1B -> 5B = 0.593074 + 1B -> 10B = 0.201093 + + ------------------------------------------------------------- + Excitation n. 9: 16.423135 eV f = 0.7201 = 0.9920 + ------------------------------------------------------------- + 1A -> 6A = 0.628410 + 1A -> 7A = -0.288200 + 1A -> 9A = 0.143547 + 1B -> 6B = -0.285859 + 1B -> 7B = 0.629478 + 1B -> 8B = -0.143664 + + ------------------------------------------------------------- + Excitation n. 10: 16.423135 eV f = 0.7201 = 0.9920 + ------------------------------------------------------------- + 1A -> 6A = -0.288200 + 1A -> 7A = -0.628410 + 1A -> 8A = 0.143547 + 1B -> 6B = -0.629478 + 1B -> 7B = -0.285859 + 1B -> 9B = 0.143664 + + ------------------------------------------------------------- + Excitation n. 11: 19.184514 eV f = 0.0083 = 0.8851 + ------------------------------------------------------------- + 1A -> 4A = 0.643033 + 1A -> 5A = 0.287466 + 1B -> 4B = 0.643033 + 1B -> 5B = 0.287466 + + ------------------------------------------------------------- + Excitation n. 12: 19.207027 eV f = 0.0000 = 0.8849 + ------------------------------------------------------------- + 1A -> 4A = -0.632634 + 1A -> 5A = -0.309609 + 1B -> 4B = 0.632634 + 1B -> 5B = 0.309609 + + ------------------------------------------------------------- + Excitation n. 13: 23.812857 eV f = 0.0000 = 1.0079 + ------------------------------------------------------------- + 1A -> 6A = 0.133368 + 1A -> 9A = -0.691224 + 1B -> 7B = 0.133575 + 1B -> 8B = 0.688220 + + ------------------------------------------------------------- + Excitation n. 14: 23.812857 eV f = 0.0000 = 1.0079 + ------------------------------------------------------------- + 1A -> 7A = -0.133368 + 1A -> 8A = -0.691224 + 1B -> 6B = -0.133575 + 1B -> 9B = -0.688220 + + ------------------------------------------------------------- + Excitation n. 15: 23.827823 eV f = 0.0000 = 0.9897 + ------------------------------------------------------------- + 1A -> 6A = -0.132004 + 1A -> 8A = -0.163589 + 1A -> 9A = 0.674890 + 1B -> 7B = 0.132057 + 1B -> 8B = 0.641604 + 1B -> 9B = 0.265672 + + ------------------------------------------------------------- + Excitation n. 16: 23.827823 eV f = 0.0000 = 0.9897 + ------------------------------------------------------------- + 1A -> 7A = 0.132004 + 1A -> 8A = 0.674890 + 1A -> 9A = 0.163589 + 1B -> 6B = -0.132057 + 1B -> 8B = 0.265672 + 1B -> 9B = -0.641604 + + ------------------------------------------------------------- + Excitation n. 17: 25.260693 eV f = 0.0000 = 1.0386 + ------------------------------------------------------------- + 1A -> 5A = -0.193694 + 1A -> 10A = -0.674537 + 1B -> 5B = 0.193694 + 1B -> 10B = -0.674537 + + ------------------------------------------------------------- + Excitation n. 18: 25.349149 eV f = 0.0293 = 0.9458 + ------------------------------------------------------------- + 1A -> 5A = 0.191872 + 1A -> 10A = 0.675414 + 1B -> 5B = 0.191872 + 1B -> 10B = -0.675414 + + ------------------------------------------------------------- + Excitation n. 19: 33.221373 eV f = 0.0000 = 1.0116 + ------------------------------------------------------------- + 1A -> 11A = -0.690398 + 1A -> 12A = 0.134668 + 1B -> 11B = -0.690398 + 1B -> 12B = 0.134668 + + ------------------------------------------------------------- + Excitation n. 20: 33.239924 eV f = 0.0000 = 0.9894 + ------------------------------------------------------------- + 1A -> 11A = 0.689228 + 1A -> 12A = -0.140561 + 1B -> 11B = -0.689228 + 1B -> 12B = 0.140561 + +Thomas-Reiche-Kuhn sum rule = 2.117809 + + Total CPU time for CIS = 0.010 seconds + + Total CPU time for QuAcK = 18.320 seconds + diff --git a/output/H2/CIS/h2_cis_quack_52.out b/output/H2/CIS/h2_cis_quack_52.out new file mode 100644 index 0000000..b66175f --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_52.out @@ -0,0 +1,2608 @@ +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 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-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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335 + 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00026473 -0.00816091 0.05985723 0.07149453 -0.85100297 + 36 0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916 + 37 -0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743 + 38 -0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074 + 39 -0.00052009 -0.87147621 0.26274640 1.87072792 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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 + diff --git a/output/H2/CIS/h2_cis_quack_53.out b/output/H2/CIS/h2_cis_quack_53.out new file mode 100644 index 0000000..10cc64c --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_53.out @@ -0,0 +1,2608 @@ +210 significant shell pairs computed in 0.000154 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.967658 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 5.8581509889 + + ------------------ + Nuclear repulsion energy = 0.1707023260 + ------------------ + + 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 = 1.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8111857261 | -0.4017158246 | 1.000000 | + | 2 | -0.8707661609 | -0.4083645638 | 0.077123 | + | 3 | -0.9504415728 | -0.5053422088 | 0.075188 | + | 4 | -0.9908379001 | -0.5777507961 | 0.034045 | + | 5 | -0.9986544375 | -0.6063062835 | 0.011985 | + | 6 | -0.9998033351 | -0.6172200878 | 0.004473 | + | 7 | -0.9999687006 | -0.6215700349 | 0.001864 | + | 8 | -0.9999931385 | -0.6233301328 | 0.000766 | + | 9 | -0.9999968481 | -0.6240434990 | 0.000313 | + | 10 | -0.9999974222 | -0.6243320363 | 0.000127 | + | 11 | -0.9999975121 | -0.6244484439 | 0.000051 | + | 12 | -0.9999975263 | -0.6244953023 | 0.000021 | + | 13 | -0.9999975285 | -0.6245141308 | 0.000008 | + | 14 | -0.9999975289 | -0.6245216859 | 0.000003 | + | 15 | -0.9999975289 | -0.6245247143 | 0.000001 | + | 16 | -0.9999975290 | -0.6245259271 | 0.000001 | + | 17 | -0.9999975290 | -0.6245264126 | 0.000000 | + | 18 | -0.9999975290 | -0.6245266068 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3415608051 au + One-electron a energy: -0.6707804025 au + One-electron b energy: -0.6707804025 au + Kinetic energy: 0.9988622227 au + Kinetic a energy: 0.4994311113 au + Kinetic b energy: 0.4994311113 au + Potential energy: -2.3404230278 au + Potential a energy: -1.1702115139 au + Potential b energy: -1.1702115139 au + ------------------------------------------------- + Two-electron energy: 0.1708609501 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1708609501 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7953875569 au + Hartree aa energy: 0.3122633034 au + Hartree ab energy: 0.1708609501 au + Hartree bb energy: 0.3122633034 au + Exchange energy: -0.6245266068 au + Exchange a energy: -0.3122633034 au + Exchange b energy: -0.3122633034 au + ------------------------------------------------- + Electronic energy: -1.1706998550 au + Nuclear repulsion: 0.1707023260 au + UHF energy: -0.9999975290 au + ------------------------------------------------- + UHF HOMO a energy: -13.603501 eV + UHF LUMO a energy: 1.295172 eV + UHF HOMOa-LUMOa gap: 14.898673 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603501 eV + UHF LUMO b energy: 1.295172 eV + UHF HOMOb-LUMOb gap : 14.898673 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.232605 + (exact) : 0.000000 + : 0.996131 + ------------------------------------------------- + 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 1.01034800 0.07207986 -0.07539845 -0.01973953 -0.13598993 + 2 -0.00495214 -0.00453062 -0.24340595 -0.02929332 -0.03802726 + 3 -0.00758297 0.09349296 2.62232489 0.20094152 0.34853829 + 4 -0.00251684 -0.01815755 -2.05614348 -0.30055735 -0.07242865 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00014063 -0.00686478 0.03677743 0.06943057 0.59518742 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00050715 0.02143177 -0.13231428 -0.24395994 -2.15368173 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00022372 -0.02406976 0.06736286 0.17506189 1.17776435 + 14 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00071261 -0.00167707 -0.02413323 0.00127650 -0.00768320 + 20 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00091620 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+ 48 6.08659611 + 49 6.08659611 + 50 6.08753088 + 51 8.12070231 + 52 8.12070231 + 53 8.12078285 + 54 8.12078285 + 55 8.12583092 + 56 8.16480961 + 57 8.16480961 + 58 8.16493669 + 59 8.16493669 + 60 8.17454311 + 61 9.63211885 + 62 9.69855668 + 63 9.69855668 + 64 9.70345853 + 65 9.71681171 + 66 9.74546250 + 67 9.74546250 + 68 9.79101528 + 69 22.20190245 + 70 22.69479561 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49991945 + 2 0.04759671 + 3 0.25228924 + 4 0.35713406 + 5 0.43380020 + 6 0.47495790 + 7 0.47495790 + 8 0.54799975 + 9 0.54799975 + 10 0.65210239 + 11 1.12034327 + 12 1.22452518 + 13 1.78815802 + 14 1.81980906 + 15 1.81980906 + 16 1.90004442 + 17 1.90004442 + 18 1.96244551 + 19 2.06808633 + 20 2.06808633 + 21 2.06898866 + 22 2.06898866 + 23 2.09352619 + 24 2.11283187 + 25 2.11283187 + 26 2.11352813 + 27 2.11352813 + 28 2.18446478 + 29 3.04599051 + 30 3.14769468 + 31 4.42455383 + 32 4.42476568 + 33 4.42476568 + 34 4.48669678 + 35 4.48669678 + 36 4.59867518 + 37 6.05490326 + 38 6.05490326 + 39 6.05490426 + 40 6.05490426 + 41 6.05492687 + 42 6.05492687 + 43 6.05588748 + 44 6.08657934 + 45 6.08657934 + 46 6.08658151 + 47 6.08658151 + 48 6.08659611 + 49 6.08659611 + 50 6.08753088 + 51 8.12070231 + 52 8.12070231 + 53 8.12078285 + 54 8.12078285 + 55 8.12583092 + 56 8.16480961 + 57 8.16480961 + 58 8.16493669 + 59 8.16493669 + 60 8.17454311 + 61 9.63211885 + 62 9.69855668 + 63 9.69855668 + 64 9.70345853 + 65 9.71681171 + 66 9.74546250 + 67 9.74546250 + 68 9.79101528 + 69 22.20190245 + 70 22.69479561 + + Total CPU time for UHF = 1.448 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.195 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.370546 | 10.083059 | + | 2 | 0.371498 | 10.108969 | + | 3 | 0.476580 | 12.968399 | + | 4 | 0.479683 | 13.052847 | + | 5 | 0.583831 | 15.886845 | + | 6 | 0.594056 | 16.165079 | + | 7 | 0.594056 | 16.165079 | + | 8 | 0.599066 | 16.301407 | + | 9 | 0.603329 | 16.417421 | + | 10 | 0.603329 | 16.417421 | + | 11 | 0.712109 | 19.377483 | + | 12 | 0.713079 | 19.403879 | + | 13 | 0.879910 | 23.943570 | + | 14 | 0.879910 | 23.943570 | + | 15 | 0.880281 | 23.953666 | + | 16 | 0.880281 | 23.953666 | + | 17 | 0.921107 | 25.064601 | + | 18 | 0.923824 | 25.138538 | + | 19 | 1.222526 | 33.266614 | + | 20 | 1.222951 | 33.278204 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.572169 0.327377 0.081080 + 3 -0.000000 -0.000000 0.376314 0.141612 0.044993 + 4 0.000000 0.000000 -0.000000 0.000000 0.000000 + 5 -0.000000 0.000000 1.153298 1.330095 0.517700 + 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 -0.973658 -0.916950 0.000000 1.788808 0.719493 + 10 -0.916950 0.973658 -0.000000 1.788808 0.719493 + 11 -0.000000 -0.000000 -0.173830 0.030217 0.014345 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.001835 0.001646 0.000000 0.000006 0.000004 + 14 -0.001646 0.001835 -0.000000 0.000006 0.000004 + 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 -0.197179 0.038880 0.023945 + 19 0.000000 -0.000000 -0.000381 0.000000 0.000000 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.083059 eV f = 0.0000 = 0.2573 + ------------------------------------------------------------- + 1A -> 2A = -0.690640 + 1A -> 3A = -0.123493 + 1B -> 2B = 0.690640 + 1B -> 3B = -0.123493 + + ------------------------------------------------------------- + Excitation n. 2: 10.108969 eV f = 0.0811 = 0.2782 + ------------------------------------------------------------- + 1A -> 2A = -0.692415 + 1A -> 5A = 0.105993 + 1B -> 2B = -0.692415 + 1B -> 5B = 0.105993 + + ------------------------------------------------------------- + Excitation n. 3: 12.968399 eV f = 0.0450 = 0.9678 + ------------------------------------------------------------- + 1A -> 3A = 0.692479 + 1B -> 3B = -0.692479 + + ------------------------------------------------------------- + Excitation n. 4: 13.052847 eV f = 0.0000 = 0.9689 + ------------------------------------------------------------- + 1A -> 2A = -0.115136 + 1A -> 3A = 0.690497 + 1B -> 2B = 0.115136 + 1B -> 3B = 0.690497 + + ------------------------------------------------------------- + Excitation n. 5: 15.886845 eV f = 0.5177 = 0.9275 + ------------------------------------------------------------- + 1A -> 2A = 0.107819 + 1A -> 4A = 0.339254 + 1A -> 5A = 0.567722 + 1A -> 10A = -0.207596 + 1B -> 2B = 0.107819 + 1B -> 4B = 0.339254 + 1B -> 5B = 0.567722 + 1B -> 10B = 0.207596 + + ------------------------------------------------------------- + Excitation n. 6: 16.165079 eV f = 0.0000 = 1.0072 + ------------------------------------------------------------- + 1A -> 6A = 0.669339 + 1A -> 7A = 0.194784 + 1B -> 6B = -0.673406 + 1B -> 7B = 0.180222 + 1B -> 8B = -0.109607 + + ------------------------------------------------------------- + Excitation n. 7: 16.165079 eV f = 0.0000 = 1.0072 + ------------------------------------------------------------- + 1A -> 6A = -0.194784 + 1A -> 7A = 0.669339 + 1B -> 6B = 0.180222 + 1B -> 7B = 0.673406 + 1B -> 9B = -0.109607 + + ------------------------------------------------------------- + Excitation n. 8: 16.301407 eV f = 0.0000 = 0.8805 + ------------------------------------------------------------- + 1A -> 4A = -0.358786 + 1A -> 5A = -0.561989 + 1A -> 10A = 0.209442 + 1B -> 4B = 0.358786 + 1B -> 5B = 0.561989 + 1B -> 10B = 0.209442 + + ------------------------------------------------------------- + Excitation n. 9: 16.417421 eV f = 0.7195 = 0.9946 + ------------------------------------------------------------- + 1A -> 6A = -0.591465 + 1A -> 7A = -0.365776 + 1A -> 9A = -0.100849 + 1B -> 6B = -0.599258 + 1B -> 7B = 0.352863 + 1B -> 8B = -0.107157 + + ------------------------------------------------------------- + Excitation n. 10: 16.417421 eV f = 0.7195 = 0.9946 + ------------------------------------------------------------- + 1A -> 6A = 0.365776 + 1A -> 7A = -0.591465 + 1A -> 8A = -0.100849 + 1B -> 6B = 0.352863 + 1B -> 7B = 0.599258 + 1B -> 9B = -0.107157 + + ------------------------------------------------------------- + Excitation n. 11: 19.377483 eV f = 0.0143 = 0.8852 + ------------------------------------------------------------- + 1A -> 4A = 0.616411 + 1A -> 5A = -0.339413 + 1B -> 4B = 0.616411 + 1B -> 5B = -0.339413 + + ------------------------------------------------------------- + Excitation n. 12: 19.403879 eV f = 0.0000 = 0.8836 + ------------------------------------------------------------- + 1A -> 4A = -0.605235 + 1A -> 5A = 0.358467 + 1B -> 4B = 0.605235 + 1B -> 5B = -0.358467 + + ------------------------------------------------------------- + Excitation n. 13: 23.943570 eV f = 0.0000 = 1.0053 + ------------------------------------------------------------- + 1A -> 6A = 0.103222 + 1A -> 8A = 0.383145 + 1A -> 9A = -0.581294 + 1B -> 6B = 0.104658 + 1B -> 8B = -0.599217 + 1B -> 9B = -0.354459 + + ------------------------------------------------------------- + Excitation n. 14: 23.943570 eV f = 0.0000 = 1.0053 + ------------------------------------------------------------- + 1A -> 7A = -0.103222 + 1A -> 8A = 0.581294 + 1A -> 9A = 0.383145 + 1B -> 7B = 0.104658 + 1B -> 8B = -0.354459 + 1B -> 9B = 0.599217 + + ------------------------------------------------------------- + Excitation n. 15: 23.953666 eV f = 0.0000 = 0.9929 + ------------------------------------------------------------- + 1A -> 6A = -0.109344 + 1A -> 8A = -0.545879 + 1A -> 9A = 0.434851 + 1B -> 6B = 0.109956 + 1B -> 8B = -0.681270 + 1B -> 9B = -0.151492 + + ------------------------------------------------------------- + Excitation n. 16: 23.953666 eV f = 0.0000 = 0.9929 + ------------------------------------------------------------- + 1A -> 7A = 0.109344 + 1A -> 8A = -0.434851 + 1A -> 9A = -0.545879 + 1B -> 7B = 0.109956 + 1B -> 8B = -0.151492 + 1B -> 9B = 0.681270 + + ------------------------------------------------------------- + Excitation n. 17: 25.064601 eV f = 0.0000 = 1.0293 + ------------------------------------------------------------- + 1A -> 5A = 0.204717 + 1A -> 10A = 0.671180 + 1B -> 5B = -0.204717 + 1B -> 10B = 0.671180 + + ------------------------------------------------------------- + Excitation n. 18: 25.138538 eV f = 0.0239 = 0.9549 + ------------------------------------------------------------- + 1A -> 5A = 0.202288 + 1A -> 10A = 0.672168 + 1B -> 5B = 0.202288 + 1B -> 10B = -0.672168 + + ------------------------------------------------------------- + Excitation n. 19: 33.266614 eV f = 0.0000 = 1.0075 + ------------------------------------------------------------- + 1A -> 11A = 0.695129 + 1A -> 12A = -0.108067 + 1B -> 11B = -0.695129 + 1B -> 12B = 0.108067 + + ------------------------------------------------------------- + Excitation n. 20: 33.278204 eV f = 0.0000 = 0.9933 + ------------------------------------------------------------- + 1A -> 11A = -0.694352 + 1A -> 12A = 0.112917 + 1B -> 11B = -0.694352 + 1B -> 12B = 0.112917 + +Thomas-Reiche-Kuhn sum rule = 2.121057 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 17.651 seconds + diff --git a/output/H2/CIS/h2_cis_quack_54.out b/output/H2/CIS/h2_cis_quack_54.out new file mode 100644 index 0000000..c280464 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_54.out @@ -0,0 +1,2594 @@ +210 significant shell pairs computed in 0.000094 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.170801 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 5.9526372952 + + ------------------ + Nuclear repulsion energy = 0.1679927653 + ------------------ + + 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 = 0.922 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8083397660 | -0.4002138614 | 1.000000 | + | 2 | -0.8699917985 | -0.4086644291 | 0.078859 | + | 3 | -0.9522998660 | -0.5088290180 | 0.074686 | + | 4 | -0.9915668910 | -0.5799589580 | 0.032580 | + | 5 | -0.9987794826 | -0.6072948011 | 0.011266 | + | 6 | -0.9998101146 | -0.6176779332 | 0.004270 | + | 7 | -0.9999561072 | -0.6218035510 | 0.001770 | + | 8 | -0.9999774666 | -0.6234675768 | 0.000725 | + | 9 | -0.9999806860 | -0.6241397991 | 0.000295 | + | 10 | -0.9999811814 | -0.6244108206 | 0.000119 | + | 11 | -0.9999812586 | -0.6245198219 | 0.000048 | + | 12 | -0.9999812707 | -0.6245635676 | 0.000019 | + | 13 | -0.9999812726 | -0.6245810945 | 0.000008 | + | 14 | -0.9999812729 | -0.6245881075 | 0.000003 | + | 15 | -0.9999812730 | -0.6245909108 | 0.000001 | + | 16 | -0.9999812730 | -0.6245920306 | 0.000000 | + | 17 | -0.9999812730 | -0.6245924776 | 0.000000 | + | 18 | -0.9999812730 | -0.6245926559 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3361011878 au + One-electron a energy: -0.6680505939 au + One-electron b energy: -0.6680505939 au + Kinetic energy: 0.9990024361 au + Kinetic a energy: 0.4995012181 au + Kinetic b energy: 0.4995012181 au + Potential energy: -2.3351036239 au + Potential a energy: -1.1675518119 au + Potential b energy: -1.1675518119 au + ------------------------------------------------- + Two-electron energy: 0.1681271495 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1681271495 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7927198054 au + Hartree aa energy: 0.3122963280 au + Hartree ab energy: 0.1681271495 au + Hartree bb energy: 0.3122963280 au + Exchange energy: -0.6245926559 au + Exchange a energy: -0.3122963280 au + Exchange b energy: -0.3122963280 au + ------------------------------------------------- + Electronic energy: -1.1679740383 au + Nuclear repulsion: 0.1679927653 au + UHF energy: -0.9999812730 au + ------------------------------------------------- + UHF HOMO a energy: -13.603610 eV + UHF LUMO a energy: 1.289239 eV + UHF HOMOa-LUMOa gap: 14.892849 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603610 eV + UHF LUMO b energy: 1.289239 eV + UHF HOMOb-LUMOb gap : 14.892849 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.233083 + (exact) : 0.000000 + : 0.996665 + ------------------------------------------------- + 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 -0.00948619 -0.72597078 -0.08499594 -0.05696437 0.15590805 + 2 0.00077785 -0.01950398 -0.00647017 0.35645718 0.10705537 + 3 0.00446429 0.77064410 0.05360841 -2.93641992 -0.96294358 + 4 0.00013334 -0.86925619 -0.23667647 1.83586870 0.53308695 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00020347 0.00256881 0.00291575 0.01087165 -0.50359434 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00033247 -0.00934560 -0.00700778 -0.04038024 1.83658652 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 -0.00041623 0.00328143 0.02718984 0.01657731 -0.90667055 + 14 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 17 -0.00006950 -0.00878993 -0.00032038 0.02495565 0.00743959 + 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 19 -0.00004902 -0.00882738 0.00212976 0.02411601 0.01317423 + 20 -0.00017490 -0.07799326 0.00372094 0.31622458 0.12226353 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 23 -0.00017490 -0.07799326 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49 6.08660932 + 50 6.08727750 + 51 8.12072422 + 52 8.12072422 + 53 8.12078404 + 54 8.12078404 + 55 8.12540734 + 56 8.16483772 + 57 8.16483772 + 58 8.16491977 + 59 8.16491977 + 60 8.17231894 + 61 9.63218279 + 62 9.69869306 + 63 9.69869306 + 64 9.69925154 + 65 9.71465549 + 66 9.74517838 + 67 9.74517838 + 68 9.79196054 + 69 22.19764411 + 70 22.69336098 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49992344 + 2 0.04737867 + 3 0.25176059 + 4 0.35634325 + 5 0.43755520 + 6 0.47559108 + 7 0.47559108 + 8 0.54735072 + 9 0.54735072 + 10 0.64421685 + 11 1.12226383 + 12 1.22367784 + 13 1.78462569 + 14 1.82068065 + 15 1.82068065 + 16 1.89929005 + 17 1.89929005 + 18 1.96827199 + 19 2.06809403 + 20 2.06809403 + 21 2.06874641 + 22 2.06874641 + 23 2.09239804 + 24 2.11284626 + 25 2.11284626 + 26 2.11331472 + 27 2.11331472 + 28 2.16948859 + 29 3.04649785 + 30 3.14590876 + 31 4.41451930 + 32 4.42537248 + 33 4.42537248 + 34 4.48573998 + 35 4.48573998 + 36 4.59925435 + 37 6.05491868 + 38 6.05491868 + 39 6.05491972 + 40 6.05491972 + 41 6.05493386 + 42 6.05493386 + 43 6.05562257 + 44 6.08659982 + 45 6.08659982 + 46 6.08660139 + 47 6.08660139 + 48 6.08660932 + 49 6.08660932 + 50 6.08727750 + 51 8.12072422 + 52 8.12072422 + 53 8.12078404 + 54 8.12078404 + 55 8.12540734 + 56 8.16483772 + 57 8.16483772 + 58 8.16491977 + 59 8.16491977 + 60 8.17231894 + 61 9.63218279 + 62 9.69869306 + 63 9.69869306 + 64 9.69925154 + 65 9.71465549 + 66 9.74517838 + 67 9.74517838 + 68 9.79196054 + 69 22.19764411 + 70 22.69336098 + + Total CPU time for UHF = 1.426 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.405 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.372704 | 10.141784 | + | 2 | 0.373520 | 10.163992 | + | 3 | 0.476742 | 12.972817 | + | 4 | 0.479522 | 13.048450 | + | 5 | 0.583537 | 15.878843 | + | 6 | 0.594429 | 16.175224 | + | 7 | 0.594429 | 16.175224 | + | 8 | 0.598138 | 16.276174 | + | 9 | 0.603215 | 16.414323 | + | 10 | 0.603215 | 16.414323 | + | 11 | 0.715478 | 19.469143 | + | 12 | 0.716483 | 19.496502 | + | 13 | 0.882252 | 24.007309 | + | 14 | 0.882252 | 24.007309 | + | 15 | 0.882555 | 24.015539 | + | 16 | 0.882555 | 24.015539 | + | 17 | 0.917953 | 24.978762 | + | 18 | 0.920415 | 25.045761 | + | 19 | 1.223452 | 33.291818 | + | 20 | 1.223776 | 33.300641 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.553039 0.305852 0.076161 + 3 0.000000 0.000000 -0.357512 0.127815 0.040623 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 -0.000000 -1.165884 1.359285 0.528795 + 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 -0.203323 1.321747 -0.000000 1.788356 0.719176 + 10 1.321747 0.203323 -0.000000 1.788356 0.719176 + 11 0.000000 0.000000 -0.192621 0.037103 0.017698 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.000406 -0.005154 -0.000000 0.000027 0.000016 + 14 0.005154 -0.000406 0.000000 0.000027 0.000016 + 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 -0.185243 0.034315 0.021056 + 19 0.000000 0.000000 -0.001131 0.000001 0.000001 + 20 -0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.141784 eV f = 0.0000 = 0.2620 + ------------------------------------------------------------- + 1A -> 2A = -0.690256 + 1A -> 3A = 0.127739 + 1B -> 2B = -0.690256 + 1B -> 3B = -0.127739 + + ------------------------------------------------------------- + Excitation n. 2: 10.163992 eV f = 0.0762 = 0.2824 + ------------------------------------------------------------- + 1A -> 2A = -0.692078 + 1A -> 3A = 0.100744 + 1A -> 5A = -0.101702 + 1B -> 2B = 0.692078 + 1B -> 3B = 0.100744 + 1B -> 5B = 0.101702 + + ------------------------------------------------------------- + Excitation n. 3: 12.972817 eV f = 0.0406 = 0.9635 + ------------------------------------------------------------- + 1A -> 3A = 0.691917 + 1B -> 3B = 0.691917 + + ------------------------------------------------------------- + Excitation n. 4: 13.048450 eV f = 0.0000 = 0.9645 + ------------------------------------------------------------- + 1A -> 2A = 0.119681 + 1A -> 3A = 0.689735 + 1B -> 2B = 0.119681 + 1B -> 3B = -0.689735 + + ------------------------------------------------------------- + Excitation n. 5: 15.878843 eV f = 0.5288 = 0.9238 + ------------------------------------------------------------- + 1A -> 2A = -0.104752 + 1A -> 4A = -0.359021 + 1A -> 5A = 0.555000 + 1A -> 10A = -0.211557 + 1B -> 2B = 0.104752 + 1B -> 4B = -0.359021 + 1B -> 5B = -0.555000 + 1B -> 10B = 0.211557 + + ------------------------------------------------------------- + Excitation n. 6: 16.175224 eV f = 0.0000 = 1.0060 + ------------------------------------------------------------- + 1A -> 6A = -0.693440 + 1B -> 6B = 0.683616 + 1B -> 7B = -0.143974 + 1B -> 8B = 0.100014 + + ------------------------------------------------------------- + Excitation n. 7: 16.175224 eV f = 0.0000 = 1.0060 + ------------------------------------------------------------- + 1A -> 7A = -0.693440 + 1B -> 6B = 0.143974 + 1B -> 7B = 0.683616 + 1B -> 9B = 0.100014 + + ------------------------------------------------------------- + Excitation n. 8: 16.276174 eV f = 0.0000 = 0.8843 + ------------------------------------------------------------- + 1A -> 4A = -0.377462 + 1A -> 5A = 0.548597 + 1A -> 10A = -0.213184 + 1B -> 4B = 0.377462 + 1B -> 5B = 0.548597 + 1B -> 10B = -0.213184 + + ------------------------------------------------------------- + Excitation n. 9: 16.414323 eV f = 0.7192 = 0.9956 + ------------------------------------------------------------- + 1A -> 6A = -0.678953 + 1A -> 7A = -0.158497 + 1A -> 8A = 0.104185 + 1B -> 6B = -0.693725 + 1B -> 8B = -0.105358 + + ------------------------------------------------------------- + Excitation n. 10: 16.414323 eV f = 0.7192 = 0.9956 + ------------------------------------------------------------- + 1A -> 6A = -0.158497 + 1A -> 7A = 0.678953 + 1A -> 9A = -0.104185 + 1B -> 7B = 0.693725 + 1B -> 9B = 0.105358 + + ------------------------------------------------------------- + Excitation n. 11: 19.469143 eV f = 0.0177 = 0.8845 + ------------------------------------------------------------- + 1A -> 4A = 0.604856 + 1A -> 5A = 0.358534 + 1B -> 4B = 0.604856 + 1B -> 5B = -0.358534 + + ------------------------------------------------------------- + Excitation n. 12: 19.496502 eV f = 0.0000 = 0.8827 + ------------------------------------------------------------- + 1A -> 4A = -0.593628 + 1A -> 5A = -0.376111 + 1B -> 4B = 0.593628 + 1B -> 5B = -0.376111 + + ------------------------------------------------------------- + Excitation n. 13: 24.007309 eV f = 0.0000 = 1.0043 + ------------------------------------------------------------- + 1A -> 6A = 0.112655 + 1A -> 8A = 0.690206 + 1A -> 9A = 0.104056 + 1B -> 6B = 0.106529 + 1B -> 8B = -0.692948 + + ------------------------------------------------------------- + Excitation n. 14: 24.007309 eV f = 0.0000 = 1.0043 + ------------------------------------------------------------- + 1A -> 7A = 0.112655 + 1A -> 8A = -0.104056 + 1A -> 9A = 0.690206 + 1B -> 7B = 0.106529 + 1B -> 9B = -0.692948 + + ------------------------------------------------------------- + Excitation n. 15: 24.015539 eV f = 0.0000 = 0.9941 + ------------------------------------------------------------- + 1A -> 6A = -0.102200 + 1A -> 8A = -0.699432 + 1B -> 8B = -0.699066 + + ------------------------------------------------------------- + Excitation n. 16: 24.015539 eV f = 0.0000 = 0.9941 + ------------------------------------------------------------- + 1A -> 7A = -0.102200 + 1A -> 9A = -0.699432 + 1B -> 9B = -0.699066 + + ------------------------------------------------------------- + Excitation n. 17: 24.978762 eV f = 0.0000 = 1.0251 + ------------------------------------------------------------- + 1A -> 5A = 0.210877 + 1A -> 10A = 0.669284 + 1B -> 5B = 0.210877 + 1B -> 10B = 0.669284 + + ------------------------------------------------------------- + Excitation n. 18: 25.045761 eV f = 0.0211 = 0.9592 + ------------------------------------------------------------- + 1A -> 5A = -0.208093 + 1A -> 10A = -0.670353 + 1B -> 5B = 0.208093 + 1B -> 10B = 0.670353 + + ------------------------------------------------------------- + Excitation n. 19: 33.291818 eV f = 0.0000 = 1.0058 + ------------------------------------------------------------- + 1A -> 11A = 0.697326 + 1B -> 11B = 0.697326 + + ------------------------------------------------------------- + Excitation n. 20: 33.300641 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 1A -> 11A = -0.696720 + 1B -> 11B = 0.696720 + +Thomas-Reiche-Kuhn sum rule = 2.122717 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 17.760 seconds + diff --git a/output/H2/CIS/h2_cis_quack_55.out b/output/H2/CIS/h2_cis_quack_55.out new file mode 100644 index 0000000..52a2415 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_55.out @@ -0,0 +1,2588 @@ +210 significant shell pairs computed in 0.000095 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.148978 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 6.0471236015 + + ------------------ + Nuclear repulsion energy = 0.1653678783 + ------------------ + + 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 = 0.943 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8055896351 | -0.3988119831 | 1.000000 | + | 2 | -0.8693492558 | -0.4090788032 | 0.080554 | + | 3 | -0.9541430699 | -0.5122430786 | 0.074070 | + | 4 | -0.9922315119 | -0.5820044325 | 0.031169 | + | 5 | -0.9988892804 | -0.6081924944 | 0.010592 | + | 6 | -0.9998160555 | -0.6180891038 | 0.004083 | + | 7 | -0.9999454635 | -0.6220110179 | 0.001685 | + | 8 | -0.9999642336 | -0.6235883910 | 0.000688 | + | 9 | -0.9999670462 | -0.6242237344 | 0.000279 | + | 10 | -0.9999674769 | -0.6244791500 | 0.000112 | + | 11 | -0.9999675438 | -0.6245815908 | 0.000045 | + | 12 | -0.9999675543 | -0.6246225946 | 0.000018 | + | 13 | -0.9999675559 | -0.6246389810 | 0.000007 | + | 14 | -0.9999675562 | -0.6246455215 | 0.000003 | + | 15 | -0.9999675562 | -0.6246481296 | 0.000001 | + | 16 | -0.9999675562 | -0.6246491690 | 0.000000 | + | 17 | -0.9999675562 | -0.6246495830 | 0.000000 | + | 18 | -0.9999675562 | -0.6246497478 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3308174922 au + One-electron a energy: -0.6654087461 au + One-electron b energy: -0.6654087461 au + Kinetic energy: 0.9991234732 au + Kinetic a energy: 0.4995617366 au + Kinetic b energy: 0.4995617366 au + Potential energy: -2.3299409654 au + Potential a energy: -1.1649704827 au + Potential b energy: -1.1649704827 au + ------------------------------------------------- + Two-electron energy: 0.1654820576 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1654820576 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7901318054 au + Hartree aa energy: 0.3123248739 au + Hartree ab energy: 0.1654820576 au + Hartree bb energy: 0.3123248739 au + Exchange energy: -0.6246497478 au + Exchange a energy: -0.3123248739 au + Exchange b energy: -0.3123248739 au + ------------------------------------------------- + Electronic energy: -1.1653354346 au + Nuclear repulsion: 0.1653678783 au + UHF energy: -0.9999675562 au + ------------------------------------------------- + UHF HOMO a energy: -13.603698 eV + UHF LUMO a energy: 1.283668 eV + UHF HOMOa-LUMOa gap: 14.887366 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603698 eV + UHF LUMO b energy: 1.283668 eV + UHF HOMOb-LUMOb gap : 14.887366 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.233495 + (exact) : 0.000000 + : 0.997125 + ------------------------------------------------- + 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 -0.00862429 0.72517060 0.09004189 0.05972669 -0.14576037 + 2 0.00065121 0.01949060 0.00660013 -0.35472453 -0.10808103 + 3 0.00423819 -0.77026392 -0.04980438 2.91491433 0.99479889 + 4 -0.00002923 0.86852059 0.22122309 -1.82173308 -0.55982835 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 -0.00020022 -0.00224134 -0.01079946 -0.01711402 0.50656429 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 0.00034923 0.00815764 0.03620411 0.06307356 -1.84705026 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 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68 9.79198476 + 69 22.20063300 + 70 22.68616391 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49992668 + 2 0.04717394 + 3 0.25116623 + 4 0.35551853 + 5 0.44169686 + 6 0.47612748 + 7 0.47612748 + 8 0.54680825 + 9 0.54680825 + 10 0.63648153 + 11 1.12396694 + 12 1.22310402 + 13 1.78247320 + 14 1.82147476 + 15 1.82147476 + 16 1.89855951 + 17 1.89855951 + 18 1.97236242 + 19 2.06810103 + 20 2.06810103 + 21 2.06856456 + 22 2.06856456 + 23 2.09087269 + 24 2.11285899 + 25 2.11285899 + 26 2.11317144 + 27 2.11317144 + 28 2.15654358 + 29 3.04753323 + 30 3.14405100 + 31 4.40651792 + 32 4.42601895 + 33 4.42601895 + 34 4.48480381 + 35 4.48480381 + 36 4.59778159 + 37 6.05493246 + 38 6.05493246 + 39 6.05493353 + 40 6.05493353 + 41 6.05494221 + 42 6.05494221 + 43 6.05544122 + 44 6.08661789 + 45 6.08661789 + 46 6.08661895 + 47 6.08661895 + 48 6.08662287 + 49 6.08662287 + 50 6.08710625 + 51 8.12074363 + 52 8.12074363 + 53 8.12078683 + 54 8.12078683 + 55 8.12494389 + 56 8.16486243 + 57 8.16486243 + 58 8.16491520 + 59 8.16491520 + 60 8.17073533 + 61 9.63274995 + 62 9.69558030 + 63 9.69885346 + 64 9.69885346 + 65 9.71271449 + 66 9.74489933 + 67 9.74489933 + 68 9.79198476 + 69 22.20063300 + 70 22.68616391 + + Total CPU time for UHF = 1.487 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.216 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.374832 | 10.199705 | + | 2 | 0.375533 | 10.218787 | + | 3 | 0.476812 | 12.974727 | + | 4 | 0.479304 | 13.042529 | + | 5 | 0.583419 | 15.875637 | + | 6 | 0.594760 | 16.184252 | + | 7 | 0.594760 | 16.184252 | + | 8 | 0.597416 | 16.256522 | + | 9 | 0.603097 | 16.411114 | + | 10 | 0.603097 | 16.411114 | + | 11 | 0.718676 | 19.556178 | + | 12 | 0.719694 | 19.583868 | + | 13 | 0.884551 | 24.069859 | + | 14 | 0.884551 | 24.069859 | + | 15 | 0.884796 | 24.076532 | + | 16 | 0.884796 | 24.076532 | + | 17 | 0.915126 | 24.901841 | + | 18 | 0.917342 | 24.962146 | + | 19 | 1.224394 | 33.317450 | + | 20 | 1.224633 | 33.323955 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.534246 0.285419 0.071456 + 3 -0.000000 0.000000 -0.338797 0.114783 0.036487 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 0.000000 -1.177590 1.386717 0.539358 + 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 -1.201093 0.587632 0.000000 1.787935 0.718866 + 10 0.587632 1.201093 0.000000 1.787935 0.718866 + 11 -0.000000 0.000000 -0.209972 0.044088 0.021123 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.004553 0.005949 0.000000 0.000056 0.000033 + 14 0.005949 -0.004553 0.000000 0.000056 0.000033 + 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 0.172232 0.029664 0.018141 + 19 0.000000 -0.000000 -0.002039 0.000004 0.000003 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.199705 eV f = 0.0000 = 0.2667 + ------------------------------------------------------------- + 1A -> 2A = -0.689848 + 1A -> 3A = 0.131904 + 1B -> 2B = -0.689848 + 1B -> 3B = 0.131904 + + ------------------------------------------------------------- + Excitation n. 2: 10.218787 eV f = 0.0715 = 0.2865 + ------------------------------------------------------------- + 1A -> 2A = 0.691704 + 1A -> 3A = -0.107024 + 1B -> 2B = -0.691704 + 1B -> 3B = 0.107024 + + ------------------------------------------------------------- + Excitation n. 3: 12.974727 eV f = 0.0365 = 0.9592 + ------------------------------------------------------------- + 1A -> 3A = -0.691309 + 1B -> 3B = 0.691309 + + ------------------------------------------------------------- + Excitation n. 4: 13.042529 eV f = 0.0000 = 0.9599 + ------------------------------------------------------------- + 1A -> 2A = -0.124193 + 1A -> 3A = -0.688966 + 1B -> 2B = -0.124193 + 1B -> 3B = -0.688966 + + ------------------------------------------------------------- + Excitation n. 5: 15.875637 eV f = 0.5394 = 0.9211 + ------------------------------------------------------------- + 1A -> 2A = 0.101529 + 1A -> 4A = 0.374953 + 1A -> 5A = -0.544052 + 1A -> 10A = 0.215070 + 1B -> 2B = -0.101529 + 1B -> 4B = 0.374953 + 1B -> 5B = 0.544052 + 1B -> 10B = 0.215070 + + ------------------------------------------------------------- + Excitation n. 6: 16.184252 eV f = 0.0000 = 1.0049 + ------------------------------------------------------------- + 1A -> 6A = 0.693324 + 1B -> 6B = -0.697635 + + ------------------------------------------------------------- + Excitation n. 7: 16.184252 eV f = 0.0000 = 1.0049 + ------------------------------------------------------------- + 1A -> 7A = 0.693324 + 1B -> 7B = -0.697635 + + ------------------------------------------------------------- + Excitation n. 8: 16.256522 eV f = 0.0000 = 0.8882 + ------------------------------------------------------------- + 1A -> 4A = -0.392313 + 1A -> 5A = 0.537184 + 1A -> 10A = -0.216525 + 1B -> 4B = 0.392313 + 1B -> 5B = 0.537184 + 1B -> 10B = 0.216525 + + ------------------------------------------------------------- + Excitation n. 9: 16.411114 eV f = 0.7189 = 0.9964 + ------------------------------------------------------------- + 1A -> 6A = -0.609529 + 1A -> 7A = 0.341725 + 1B -> 6B = -0.669245 + 1B -> 7B = 0.201030 + + ------------------------------------------------------------- + Excitation n. 10: 16.411114 eV f = 0.7189 = 0.9964 + ------------------------------------------------------------- + 1A -> 6A = -0.341725 + 1A -> 7A = -0.609529 + 1B -> 6B = -0.201030 + 1B -> 7B = -0.669245 + + ------------------------------------------------------------- + Excitation n. 11: 19.556178 eV f = 0.0211 = 0.8834 + ------------------------------------------------------------- + 1A -> 4A = -0.594982 + 1A -> 5A = -0.373420 + 1B -> 4B = -0.594982 + 1B -> 5B = 0.373420 + + ------------------------------------------------------------- + Excitation n. 12: 19.583868 eV f = 0.0000 = 0.8817 + ------------------------------------------------------------- + 1A -> 4A = 0.583885 + 1A -> 5A = 0.389590 + 1B -> 4B = -0.583885 + 1B -> 5B = 0.389590 + + ------------------------------------------------------------- + Excitation n. 13: 24.069859 eV f = 0.0000 = 1.0035 + ------------------------------------------------------------- + 1A -> 8A = 0.530318 + 1A -> 9A = -0.456298 + 1B -> 7B = -0.101869 + 1B -> 8B = 0.541102 + 1B -> 9B = -0.443456 + + ------------------------------------------------------------- + Excitation n. 14: 24.069859 eV f = 0.0000 = 1.0035 + ------------------------------------------------------------- + 1A -> 8A = -0.456298 + 1A -> 9A = -0.530318 + 1B -> 6B = 0.101869 + 1B -> 8B = 0.443456 + 1B -> 9B = 0.541102 + + ------------------------------------------------------------- + Excitation n. 15: 24.076532 eV f = 0.0000 = 0.9952 + ------------------------------------------------------------- + 1A -> 8A = 0.683264 + 1A -> 9A = -0.155763 + 1B -> 8B = -0.271531 + 1B -> 9B = 0.646051 + + ------------------------------------------------------------- + Excitation n. 16: 24.076532 eV f = 0.0000 = 0.9952 + ------------------------------------------------------------- + 1A -> 8A = -0.155763 + 1A -> 9A = -0.683264 + 1B -> 8B = -0.646051 + 1B -> 9B = -0.271531 + + ------------------------------------------------------------- + Excitation n. 17: 24.901841 eV f = 0.0000 = 1.0214 + ------------------------------------------------------------- + 1A -> 5A = 0.217275 + 1A -> 10A = 0.667298 + 1B -> 5B = 0.217275 + 1B -> 10B = -0.667298 + + ------------------------------------------------------------- + Excitation n. 18: 24.962146 eV f = 0.0181 = 0.9632 + ------------------------------------------------------------- + 1A -> 5A = -0.214130 + 1A -> 10A = -0.668462 + 1B -> 5B = 0.214130 + 1B -> 10B = -0.668462 + + ------------------------------------------------------------- + Excitation n. 19: 33.317450 eV f = 0.0000 = 1.0044 + ------------------------------------------------------------- + 1A -> 11A = -0.699224 + 1B -> 11B = 0.699224 + + ------------------------------------------------------------- + Excitation n. 20: 33.323955 eV f = 0.0000 = 0.9962 + ------------------------------------------------------------- + 1A -> 11A = 0.698767 + 1B -> 11B = 0.698767 + +Thomas-Reiche-Kuhn sum rule = 2.124367 + + Total CPU time for CIS = 0.005 seconds + + Total CPU time for QuAcK = 17.653 seconds + diff --git a/output/H2/CIS/h2_cis_quack_56.out b/output/H2/CIS/h2_cis_quack_56.out new file mode 100644 index 0000000..e3a934f --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_56.out @@ -0,0 +1,2584 @@ +210 significant shell pairs computed in 0.000092 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.046282 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 6.1416099077 + + ------------------ + Nuclear repulsion energy = 0.1628237571 + ------------------ + + 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 = 0.956 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8029338034 | -0.3975021892 | 1.000000 | + | 2 | -0.8688315405 | -0.4095998520 | 0.082207 | + | 3 | -0.9559597526 | -0.5155731649 | 0.073352 | + | 4 | -0.9928367718 | -0.5838986469 | 0.029813 | + | 5 | -0.9989858463 | -0.6090089603 | 0.009963 | + | 6 | -0.9998213077 | -0.6184591811 | 0.003912 | + | 7 | -0.9999364774 | -0.6221957740 | 0.001608 | + | 8 | -0.9999530604 | -0.6236947963 | 0.000654 | + | 9 | -0.9999555336 | -0.6242969856 | 0.000264 | + | 10 | -0.9999559110 | -0.6245384495 | 0.000106 | + | 11 | -0.9999559694 | -0.6246350566 | 0.000043 | + | 12 | -0.9999559785 | -0.6246736347 | 0.000017 | + | 13 | -0.9999559799 | -0.6246890171 | 0.000007 | + | 14 | -0.9999559801 | -0.6246951437 | 0.000003 | + | 15 | -0.9999559802 | -0.6246975817 | 0.000001 | + | 16 | -0.9999559802 | -0.6246985512 | 0.000000 | + | 17 | -0.9999559802 | -0.6246989366 | 0.000000 | + | 18 | -0.9999559802 | -0.6246990897 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3257008491 au + One-electron a energy: -0.6628504246 au + One-electron b energy: -0.6628504246 au + Kinetic energy: 0.9992279401 au + Kinetic a energy: 0.4996139700 au + Kinetic b energy: 0.4996139700 au + Potential energy: -2.3249287892 au + Potential a energy: -1.1624643946 au + Potential b energy: -1.1624643946 au + ------------------------------------------------- + Two-electron energy: 0.1629211118 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1629211118 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7876202015 au + Hartree aa energy: 0.3123495449 au + Hartree ab energy: 0.1629211118 au + Hartree bb energy: 0.3123495449 au + Exchange energy: -0.6246990897 au + Exchange a energy: -0.3123495449 au + Exchange b energy: -0.3123495449 au + ------------------------------------------------- + Electronic energy: -1.1627797373 au + Nuclear repulsion: 0.1628237571 au + UHF energy: -0.9999559802 au + ------------------------------------------------- + UHF HOMO a energy: -13.603769 eV + UHF LUMO a energy: 1.278443 eV + UHF HOMOa-LUMOa gap: 14.882213 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603769 eV + UHF LUMO b energy: 1.278443 eV + UHF HOMOb-LUMOb gap : 14.882213 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.233851 + (exact) : 0.000000 + : 0.997523 + ------------------------------------------------- + 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 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009 + 2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603 + 3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427 + 4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00024929 0.00215568 0.05614769 -0.03084205 0.89933035 + 14 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Please be patient + + Total CPU time for AO to MO transformation = 15.348 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.376933 | 10.256870 | + | 2 | 0.377537 | 10.273318 | + | 3 | 0.476797 | 12.974307 | + | 4 | 0.479034 | 13.035181 | + | 5 | 0.583447 | 15.876391 | + | 6 | 0.595056 | 16.192294 | + | 7 | 0.595056 | 16.192294 | + | 8 | 0.596869 | 16.241629 | + | 9 | 0.602977 | 16.407832 | + | 10 | 0.602977 | 16.407832 | + | 11 | 0.721668 | 19.637588 | + | 12 | 0.722676 | 19.665016 | + | 13 | 0.886804 | 24.131157 | + | 14 | 0.886804 | 24.131157 | + | 15 | 0.887002 | 24.136541 | + | 16 | 0.887002 | 24.136541 | + | 17 | 0.912641 | 24.834236 | + | 18 | 0.914621 | 24.888117 | + | 19 | 1.225316 | 33.342542 | + | 20 | 1.225485 | 33.347152 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.515785 0.266034 0.066958 + 3 0.000000 0.000000 -0.320422 0.102670 0.032635 + 4 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 1.188440 1.412390 0.549369 + 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 -0.868122 1.016815 0.000000 1.787548 0.718567 + 10 1.016815 0.868122 0.000000 1.787548 0.718567 + 11 0.000000 -0.000000 -0.225607 0.050899 0.024488 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.000017 0.009446 -0.000000 0.000089 0.000053 + 14 0.009446 -0.000017 0.000000 0.000089 0.000053 + 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 -0.158323 0.025066 0.015284 + 19 0.000000 0.000000 -0.003054 0.000009 0.000008 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.256870 eV f = 0.0000 = 0.2713 + ------------------------------------------------------------- + 1A -> 2A = -0.689415 + 1A -> 3A = 0.135972 + 1B -> 2B = 0.689415 + 1B -> 3B = 0.135972 + + ------------------------------------------------------------- + Excitation n. 2: 10.273318 eV f = 0.0670 = 0.2903 + ------------------------------------------------------------- + 1A -> 2A = -0.691296 + 1A -> 3A = 0.113041 + 1B -> 2B = -0.691296 + 1B -> 3B = -0.113041 + + ------------------------------------------------------------- + Excitation n. 3: 12.974307 eV f = 0.0326 = 0.9548 + ------------------------------------------------------------- + 1A -> 2A = -0.101071 + 1A -> 3A = -0.690654 + 1B -> 2B = -0.101071 + 1B -> 3B = 0.690654 + + ------------------------------------------------------------- + Excitation n. 4: 13.035181 eV f = 0.0000 = 0.9552 + ------------------------------------------------------------- + 1A -> 2A = -0.128644 + 1A -> 3A = -0.688191 + 1B -> 2B = 0.128644 + 1B -> 3B = -0.688191 + + ------------------------------------------------------------- + Excitation n. 5: 15.876391 eV f = 0.5494 = 0.9193 + ------------------------------------------------------------- + 1A -> 4A = 0.387449 + 1A -> 5A = -0.535070 + 1A -> 10A = -0.218044 + 1B -> 4B = -0.387449 + 1B -> 5B = 0.535070 + 1B -> 10B = 0.218044 + + ------------------------------------------------------------- + Excitation n. 6: 16.192294 eV f = 0.0000 = 1.0040 + ------------------------------------------------------------- + 1A -> 6A = -0.692389 + 1A -> 7A = 0.110331 + 1B -> 7B = -0.700963 + + ------------------------------------------------------------- + Excitation n. 7: 16.192294 eV f = 0.0000 = 1.0040 + ------------------------------------------------------------- + 1A -> 6A = -0.110331 + 1A -> 7A = -0.692389 + 1B -> 6B = 0.700963 + + ------------------------------------------------------------- + Excitation n. 8: 16.241629 eV f = 0.0000 = 0.8922 + ------------------------------------------------------------- + 1A -> 4A = -0.403754 + 1A -> 5A = 0.527918 + 1A -> 10A = 0.219371 + 1B -> 4B = -0.403754 + 1B -> 5B = 0.527918 + 1B -> 10B = 0.219371 + + ------------------------------------------------------------- + Excitation n. 9: 16.407832 eV f = 0.7186 = 0.9971 + ------------------------------------------------------------- + 1A -> 6A = 0.570504 + 1A -> 7A = -0.405892 + 1B -> 6B = -0.297563 + 1B -> 7B = -0.633782 + + ------------------------------------------------------------- + Excitation n. 10: 16.407832 eV f = 0.7186 = 0.9971 + ------------------------------------------------------------- + 1A -> 6A = 0.405892 + 1A -> 7A = 0.570504 + 1B -> 6B = 0.633782 + 1B -> 7B = -0.297563 + + ------------------------------------------------------------- + Excitation n. 11: 19.637588 eV f = 0.0245 = 0.8818 + ------------------------------------------------------------- + 1A -> 4A = 0.586921 + 1A -> 5A = 0.384520 + 1B -> 4B = -0.586921 + 1B -> 5B = -0.384520 + + ------------------------------------------------------------- + Excitation n. 12: 19.665016 eV f = 0.0000 = 0.8804 + ------------------------------------------------------------- + 1A -> 4A = -0.576104 + 1A -> 5A = -0.399366 + 1B -> 4B = -0.576104 + 1B -> 5B = -0.399366 + + ------------------------------------------------------------- + Excitation n. 13: 24.131157 eV f = 0.0001 = 1.0029 + ------------------------------------------------------------- + 1A -> 8A = 0.672094 + 1A -> 9A = -0.199203 + 1B -> 8B = -0.700395 + + ------------------------------------------------------------- + Excitation n. 14: 24.131157 eV f = 0.0001 = 1.0029 + ------------------------------------------------------------- + 1A -> 8A = 0.199203 + 1A -> 9A = 0.672094 + 1B -> 9B = -0.700395 + + ------------------------------------------------------------- + Excitation n. 15: 24.136541 eV f = 0.0000 = 0.9960 + ------------------------------------------------------------- + 1A -> 8A = -0.682750 + 1A -> 9A = 0.163170 + 1B -> 8B = -0.701925 + + ------------------------------------------------------------- + Excitation n. 16: 24.136541 eV f = 0.0000 = 0.9960 + ------------------------------------------------------------- + 1A -> 8A = 0.163170 + 1A -> 9A = 0.682750 + 1B -> 9B = 0.701925 + + ------------------------------------------------------------- + Excitation n. 17: 24.834236 eV f = 0.0000 = 1.0180 + ------------------------------------------------------------- + 1A -> 5A = -0.223677 + 1A -> 10A = 0.665290 + 1B -> 5B = -0.223677 + 1B -> 10B = 0.665290 + + ------------------------------------------------------------- + Excitation n. 18: 24.888117 eV f = 0.0153 = 0.9670 + ------------------------------------------------------------- + 1A -> 5A = -0.220182 + 1A -> 10A = 0.666557 + 1B -> 5B = 0.220182 + 1B -> 10B = -0.666557 + + ------------------------------------------------------------- + Excitation n. 19: 33.342542 eV f = 0.0000 = 1.0032 + ------------------------------------------------------------- + 1A -> 11A = -0.700725 + 1B -> 11B = 0.700725 + + ------------------------------------------------------------- + Excitation n. 20: 33.347152 eV f = 0.0000 = 0.9973 + ------------------------------------------------------------- + 1A -> 11A = 0.700395 + 1B -> 11B = 0.700395 + +Thomas-Reiche-Kuhn sum rule = 2.125982 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 17.770 seconds + diff --git a/output/H2/CIS/h2_cis_quack_57.out b/output/H2/CIS/h2_cis_quack_57.out new file mode 100644 index 0000000..bdd3f89 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_57.out @@ -0,0 +1,2588 @@ +210 significant shell pairs computed in 0.000106 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.063123 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 6.2360962140 + + ------------------ + Nuclear repulsion energy = 0.1603567305 + ------------------ + + 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 = 0.846 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.8003706760 | -0.3962768215 | 1.000000 | + | 2 | -0.8684317638 | -0.4102197384 | 0.083815 | + | 3 | -0.9577403986 | -0.5188101908 | 0.072546 | + | 4 | -0.9933875397 | -0.5856526229 | 0.028515 | + | 5 | -0.9990709182 | -0.6097527184 | 0.009373 | + | 6 | -0.9998259871 | -0.6187930084 | 0.003755 | + | 7 | -0.9999288975 | -0.6223606882 | 0.001538 | + | 8 | -0.9999436259 | -0.6237886943 | 0.000624 | + | 9 | -0.9999458143 | -0.6243609927 | 0.000251 | + | 10 | -0.9999461474 | -0.6245899427 | 0.000101 | + | 11 | -0.9999461987 | -0.6246813431 | 0.000040 | + | 12 | -0.9999462067 | -0.6247177665 | 0.000016 | + | 13 | -0.9999462080 | -0.6247322611 | 0.000006 | + | 14 | -0.9999462082 | -0.6247380232 | 0.000003 | + | 15 | -0.9999462082 | -0.6247403119 | 0.000001 | + | 16 | -0.9999462082 | -0.6247412205 | 0.000000 | + | 17 | -0.9999462082 | -0.6247415811 | 0.000000 | + | 18 | -0.9999462082 | -0.6247417241 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3207430265 au + One-electron a energy: -0.6603715133 au + One-electron b energy: -0.6603715133 au + Kinetic energy: 0.9993180871 au + Kinetic a energy: 0.4996590436 au + Kinetic b energy: 0.4996590436 au + Potential energy: -2.3200611137 au + Potential a energy: -1.1600305568 au + Potential b energy: -1.1600305568 au + ------------------------------------------------- + Two-electron energy: 0.1604400878 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1604400878 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7851818119 au + Hartree aa energy: 0.3123708620 au + Hartree ab energy: 0.1604400878 au + Hartree bb energy: 0.3123708620 au + Exchange energy: -0.6247417241 au + Exchange a energy: -0.3123708620 au + Exchange b energy: -0.3123708620 au + ------------------------------------------------- + Electronic energy: -1.1603029387 au + Nuclear repulsion: 0.1603567305 au + UHF energy: -0.9999462082 au + ------------------------------------------------- + UHF HOMO a energy: -13.603827 eV + UHF LUMO a energy: 1.273553 eV + UHF HOMOa-LUMOa gap: 14.877380 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603827 eV + UHF LUMO b energy: 1.273553 eV + UHF HOMOb-LUMOb gap : 14.877380 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.234158 + (exact) : 0.000000 + : 0.997866 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 -0.000000 -0.000000 0.000000 + ------------------------------------------------- + + 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1.82280558 + 15 1.82280558 + 16 1.89726282 + 17 1.89726282 + 18 1.97514452 + 19 2.06811312 + 20 2.06811312 + 21 2.06833682 + 22 2.06833682 + 23 2.08655332 + 24 2.11288015 + 25 2.11288015 + 26 2.11301453 + 27 2.11301453 + 28 2.13724232 + 29 3.05056204 + 30 3.14049552 + 31 4.39639430 + 32 4.42730002 + 33 4.42730002 + 34 4.48309525 + 35 4.48309525 + 36 4.58970068 + 37 6.05495568 + 38 6.05495568 + 39 6.05495680 + 40 6.05495680 + 41 6.05495992 + 42 6.05495992 + 43 6.05524021 + 44 6.08664783 + 45 6.08664783 + 46 6.08664812 + 47 6.08664812 + 48 6.08664856 + 49 6.08664856 + 50 6.08692018 + 51 8.12077600 + 52 8.12077600 + 53 8.12079725 + 54 8.12079725 + 55 8.12407901 + 56 8.16490318 + 57 8.16490318 + 58 8.16492468 + 59 8.16492468 + 60 8.16877702 + 61 9.63503297 + 62 9.69046050 + 63 9.69919474 + 64 9.69919474 + 65 9.70902928 + 66 9.74439136 + 67 9.74439136 + 68 9.78952570 + 69 22.22440646 + 70 22.65742670 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993142 + 2 0.04680220 + 3 0.24982508 + 4 0.35391942 + 5 0.45059597 + 6 0.47694795 + 7 0.47694795 + 8 0.54599414 + 9 0.54599414 + 10 0.62160609 + 11 1.12656350 + 12 1.22266082 + 13 1.78201080 + 14 1.82280558 + 15 1.82280558 + 16 1.89726282 + 17 1.89726282 + 18 1.97514452 + 19 2.06811312 + 20 2.06811312 + 21 2.06833682 + 22 2.06833682 + 23 2.08655332 + 24 2.11288015 + 25 2.11288015 + 26 2.11301453 + 27 2.11301453 + 28 2.13724232 + 29 3.05056204 + 30 3.14049552 + 31 4.39639430 + 32 4.42730002 + 33 4.42730002 + 34 4.48309525 + 35 4.48309525 + 36 4.58970068 + 37 6.05495568 + 38 6.05495568 + 39 6.05495680 + 40 6.05495680 + 41 6.05495992 + 42 6.05495992 + 43 6.05524021 + 44 6.08664783 + 45 6.08664783 + 46 6.08664812 + 47 6.08664812 + 48 6.08664856 + 49 6.08664856 + 50 6.08692018 + 51 8.12077600 + 52 8.12077600 + 53 8.12079725 + 54 8.12079725 + 55 8.12407901 + 56 8.16490318 + 57 8.16490318 + 58 8.16492468 + 59 8.16492468 + 60 8.16877702 + 61 9.63503297 + 62 9.69046050 + 63 9.69919474 + 64 9.69919474 + 65 9.70902928 + 66 9.74439136 + 67 9.74439136 + 68 9.78952570 + 69 22.22440646 + 70 22.65742670 + + Total CPU time for UHF = 1.417 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.564 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.379007 | 10.313317 | + | 2 | 0.379531 | 10.327555 | + | 3 | 0.476705 | 12.971791 | + | 4 | 0.478717 | 13.026548 | + | 5 | 0.583591 | 15.880330 | + | 6 | 0.595320 | 16.199472 | + | 7 | 0.595320 | 16.199472 | + | 8 | 0.596468 | 16.230729 | + | 9 | 0.602855 | 16.404511 | + | 10 | 0.602855 | 16.404511 | + | 11 | 0.724421 | 19.712511 | + | 12 | 0.725400 | 19.739139 | + | 13 | 0.889009 | 24.191161 | + | 14 | 0.889009 | 24.191161 | + | 15 | 0.889168 | 24.195481 | + | 16 | 0.889168 | 24.195481 | + | 17 | 0.910507 | 24.776163 | + | 18 | 0.912262 | 24.823926 | + | 19 | 1.226185 | 33.366198 | + | 20 | 1.226299 | 33.369295 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.497651 0.247656 0.062662 + 3 -0.000000 0.000000 -0.302587 0.091559 0.029098 + 4 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 1.198491 1.436381 0.558840 + 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 -1.239408 0.501063 0.000000 1.787198 0.718280 + 10 0.501063 1.239408 0.000000 1.787198 0.718280 + 11 -0.000000 -0.000000 0.239288 0.057259 0.027653 + 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.009487 0.005680 0.000000 0.000122 0.000072 + 14 -0.005680 -0.009487 -0.000000 0.000122 0.000072 + 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 0.143732 0.020659 0.012564 + 19 -0.000000 0.000000 0.004125 0.000017 0.000014 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.313317 eV f = 0.0000 = 0.2758 + ------------------------------------------------------------- + 1A -> 2A = -0.688959 + 1A -> 3A = -0.139932 + 1B -> 2B = 0.688959 + 1B -> 3B = 0.139932 + + ------------------------------------------------------------- + Excitation n. 2: 10.327555 eV f = 0.0627 = 0.2941 + ------------------------------------------------------------- + 1A -> 2A = -0.690853 + 1A -> 3A = -0.118795 + 1B -> 2B = -0.690853 + 1B -> 3B = -0.118795 + + ------------------------------------------------------------- + Excitation n. 3: 12.971791 eV f = 0.0291 = 0.9504 + ------------------------------------------------------------- + 1A -> 2A = -0.107720 + 1A -> 3A = 0.689953 + 1B -> 2B = -0.107720 + 1B -> 3B = 0.689953 + + ------------------------------------------------------------- + Excitation n. 4: 13.026548 eV f = 0.0000 = 0.9505 + ------------------------------------------------------------- + 1A -> 2A = 0.133013 + 1A -> 3A = -0.687407 + 1B -> 2B = -0.133013 + 1B -> 3B = 0.687407 + + ------------------------------------------------------------- + Excitation n. 5: 15.880330 eV f = 0.5588 = 0.9184 + ------------------------------------------------------------- + 1A -> 4A = 0.396920 + 1A -> 5A = -0.528126 + 1A -> 10A = 0.220376 + 1B -> 4B = -0.396920 + 1B -> 5B = -0.528126 + 1B -> 10B = -0.220376 + + ------------------------------------------------------------- + Excitation n. 6: 16.199472 eV f = 0.0000 = 1.0033 + ------------------------------------------------------------- + 1A -> 6A = 0.618542 + 1A -> 7A = -0.332244 + 1B -> 6B = 0.695734 + + ------------------------------------------------------------- + Excitation n. 7: 16.199472 eV f = 0.0000 = 1.0033 + ------------------------------------------------------------- + 1A -> 6A = -0.332244 + 1A -> 7A = -0.618542 + 1B -> 7B = 0.695734 + + ------------------------------------------------------------- + Excitation n. 8: 16.230729 eV f = 0.0000 = 0.8964 + ------------------------------------------------------------- + 1A -> 4A = 0.412206 + 1A -> 5A = -0.520850 + 1A -> 10A = 0.221621 + 1B -> 4B = 0.412206 + 1B -> 5B = 0.520850 + 1B -> 10B = 0.221621 + + ------------------------------------------------------------- + Excitation n. 9: 16.404511 eV f = 0.7183 = 0.9976 + ------------------------------------------------------------- + 1A -> 6A = -0.675948 + 1A -> 7A = 0.186988 + 1B -> 6B = 0.656855 + 1B -> 7B = -0.245788 + + ------------------------------------------------------------- + Excitation n. 10: 16.404511 eV f = 0.7183 = 0.9976 + ------------------------------------------------------------- + 1A -> 6A = -0.186988 + 1A -> 7A = -0.675948 + 1B -> 6B = -0.245788 + 1B -> 7B = -0.656855 + + ------------------------------------------------------------- + Excitation n. 11: 19.712511 eV f = 0.0277 = 0.8799 + ------------------------------------------------------------- + 1A -> 4A = -0.580667 + 1A -> 5A = -0.392330 + 1B -> 4B = 0.580667 + 1B -> 5B = -0.392330 + + ------------------------------------------------------------- + Excitation n. 12: 19.739139 eV f = 0.0000 = 0.8790 + ------------------------------------------------------------- + 1A -> 4A = 0.570244 + 1A -> 5A = 0.405940 + 1B -> 4B = 0.570244 + 1B -> 5B = -0.405940 + + ------------------------------------------------------------- + Excitation n. 13: 24.191161 eV f = 0.0001 = 1.0023 + ------------------------------------------------------------- + 1A -> 8A = 0.668077 + 1A -> 9A = -0.216180 + 1B -> 8B = -0.654305 + 1B -> 9B = -0.254845 + + ------------------------------------------------------------- + Excitation n. 14: 24.191161 eV f = 0.0001 = 1.0023 + ------------------------------------------------------------- + 1A -> 8A = 0.216180 + 1A -> 9A = 0.668077 + 1B -> 8B = 0.254845 + 1B -> 9B = -0.654305 + + ------------------------------------------------------------- + Excitation n. 15: 24.195481 eV f = 0.0000 = 0.9968 + ------------------------------------------------------------- + 1A -> 8A = 0.628718 + 1A -> 9A = -0.314497 + 1B -> 8B = 0.685962 + 1B -> 9B = 0.153784 + + ------------------------------------------------------------- + Excitation n. 16: 24.195481 eV f = 0.0000 = 0.9968 + ------------------------------------------------------------- + 1A -> 8A = 0.314497 + 1A -> 9A = 0.628718 + 1B -> 8B = -0.153784 + 1B -> 9B = 0.685962 + + ------------------------------------------------------------- + Excitation n. 17: 24.776163 eV f = 0.0000 = 1.0149 + ------------------------------------------------------------- + 1A -> 5A = 0.229794 + 1A -> 10A = 0.663350 + 1B -> 5B = -0.229794 + 1B -> 10B = 0.663350 + + ------------------------------------------------------------- + Excitation n. 18: 24.823926 eV f = 0.0126 = 0.9706 + ------------------------------------------------------------- + 1A -> 5A = 0.225978 + 1A -> 10A = 0.664721 + 1B -> 5B = 0.225978 + 1B -> 10B = -0.664721 + + ------------------------------------------------------------- + Excitation n. 19: 33.366198 eV f = 0.0000 = 1.0022 + ------------------------------------------------------------- + 1A -> 11A = 0.701787 + 1B -> 11B = 0.701787 + + ------------------------------------------------------------- + Excitation n. 20: 33.369295 eV f = 0.0000 = 0.9982 + ------------------------------------------------------------- + 1A -> 11A = 0.701562 + 1B -> 11B = -0.701562 + +Thomas-Reiche-Kuhn sum rule = 2.127536 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.834 seconds + diff --git a/output/H2/CIS/h2_cis_quack_58.out b/output/H2/CIS/h2_cis_quack_58.out new file mode 100644 index 0000000..1a2966b --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_58.out @@ -0,0 +1,2590 @@ +210 significant shell pairs computed in 0.000096 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.972044 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 6.3305825203 + + ------------------ + Nuclear repulsion energy = 0.1579633465 + ------------------ + + 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 = 0.838 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7978985644 | -0.3951285986 | 1.000000 | + | 2 | -0.8681431644 | -0.4109306846 | 0.085378 | + | 3 | -0.9594772767 | -0.5219470634 | 0.071663 | + | 4 | -0.9938884725 | -0.5872768770 | 0.027274 | + | 5 | -0.9991459951 | -0.6104313287 | 0.008823 | + | 6 | -0.9998301842 | -0.6190947949 | 0.003611 | + | 7 | -0.9999225091 | -0.6225082299 | 0.001474 | + | 8 | -0.9999356581 | -0.6238717160 | 0.000596 | + | 9 | -0.9999376065 | -0.6244169907 | 0.000240 | + | 10 | -0.9999379024 | -0.6246346808 | 0.000096 | + | 11 | -0.9999379480 | -0.6247214176 | 0.000038 | + | 12 | -0.9999379550 | -0.6247559194 | 0.000015 | + | 13 | -0.9999379561 | -0.6247696257 | 0.000006 | + | 14 | -0.9999379563 | -0.6247750653 | 0.000002 | + | 15 | -0.9999379563 | -0.6247772226 | 0.000001 | + | 16 | -0.9999379563 | -0.6247780777 | 0.000000 | + | 17 | -0.9999379563 | -0.6247784165 | 0.000000 | + | 18 | -0.9999379563 | -0.6247785507 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3159363693 au + One-electron a energy: -0.6579681847 au + One-electron b energy: -0.6579681847 au + Kinetic energy: 0.9993958567 au + Kinetic a energy: 0.4996979283 au + Kinetic b energy: 0.4996979283 au + Potential energy: -2.3153322260 au + Potential a energy: -1.1576661130 au + Potential b energy: -1.1576661130 au + ------------------------------------------------- + Two-electron energy: 0.1580350665 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1580350665 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7828136172 au + Hartree aa energy: 0.3123892753 au + Hartree ab energy: 0.1580350665 au + Hartree bb energy: 0.3123892753 au + Exchange energy: -0.6247785507 au + Exchange a energy: -0.3123892753 au + Exchange b energy: -0.3123892753 au + ------------------------------------------------- + Electronic energy: -1.1579013028 au + Nuclear repulsion: 0.1579633465 au + UHF energy: -0.9999379563 au + ------------------------------------------------- + UHF HOMO a energy: -13.603873 eV + UHF LUMO a energy: 1.268987 eV + UHF HOMOa-LUMOa gap: 14.872860 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603873 eV + UHF LUMO b energy: 1.268987 eV + UHF HOMOb-LUMOb gap : 14.872860 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.234423 + (exact) : 0.000000 + : 0.998162 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + -0.000000 0.000000 0.000000 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--------------------------------------- + 1 + 1 -0.49993312 + 2 0.04663442 + 3 0.24910261 + 4 0.35320199 + 5 0.45510194 + 6 0.47725186 + 7 0.47725186 + 8 0.54569862 + 9 0.54569862 + 10 0.61453536 + 11 1.12743742 + 12 1.22268157 + 13 1.78345485 + 14 1.82334030 + 15 1.82334030 + 16 1.89672169 + 17 1.89672169 + 18 1.97391574 + 19 2.06811831 + 20 2.06811831 + 21 2.06827065 + 22 2.06827065 + 23 2.08393402 + 24 2.11288888 + 25 2.11288888 + 26 2.11297514 + 27 2.11297514 + 28 2.13079051 + 29 3.05223841 + 30 3.13895941 + 31 4.39400234 + 32 4.42788581 + 33 4.42788581 + 34 4.48235771 + 35 4.48235771 + 36 4.58371952 + 37 6.05496540 + 38 6.05496540 + 39 6.05496654 + 40 6.05496654 + 41 6.05496838 + 42 6.05496838 + 43 6.05518882 + 44 6.08666008 + 45 6.08666008 + 46 6.08666015 + 47 6.08666015 + 48 6.08666016 + 49 6.08666016 + 50 6.08687401 + 51 8.12078940 + 52 8.12078940 + 53 8.12080404 + 54 8.12080404 + 55 8.12371148 + 56 8.16491988 + 57 8.16491988 + 58 8.16493348 + 59 8.16493348 + 60 8.16816585 + 61 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Please be patient + + Total CPU time for AO to MO transformation = 14.513 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.381057 | 10.369082 | + | 2 | 0.381512 | 10.381467 | + | 3 | 0.476545 | 12.967444 | + | 4 | 0.478359 | 13.016802 | + | 5 | 0.583828 | 15.886772 | + | 6 | 0.595556 | 16.205896 | + | 7 | 0.595556 | 16.205896 | + | 8 | 0.596190 | 16.223144 | + | 9 | 0.602732 | 16.401183 | + | 10 | 0.602732 | 16.401183 | + | 11 | 0.726912 | 19.780284 | + | 12 | 0.727844 | 19.805651 | + | 13 | 0.891165 | 24.249842 | + | 14 | 0.891165 | 24.249842 | + | 15 | 0.891292 | 24.253292 | + | 16 | 0.891292 | 24.253292 | + | 17 | 0.908724 | 24.727652 | + | 18 | 0.910267 | 24.769634 | + | 19 | 1.226973 | 33.387638 | + | 20 | 1.227044 | 33.389565 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.479841 0.230248 0.058562 + 3 -0.000000 0.000000 -0.285438 0.081475 0.025884 + 4 -0.000000 0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 -0.000000 -1.207819 1.458827 0.567803 + 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 0.206163 1.320750 -0.000000 1.786884 0.718008 + 10 -1.320750 0.206163 0.000000 1.786884 0.718008 + 11 -0.000000 -0.000000 -0.250828 0.062915 0.030489 + 12 0.000000 -0.000000 0.000000 0.000000 0.000000 + 13 -0.002640 -0.012063 -0.000000 0.000152 0.000091 + 14 -0.012063 0.002640 0.000000 0.000152 0.000091 + 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 -0.128700 0.016564 0.010052 + 19 -0.000000 -0.000000 0.005202 0.000027 0.000022 + 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.369082 eV f = 0.0000 = 0.2802 + ------------------------------------------------------------- + 1A -> 2A = -0.688481 + 1A -> 3A = 0.143780 + 1B -> 2B = -0.688481 + 1B -> 3B = 0.143780 + + ------------------------------------------------------------- + Excitation n. 2: 10.381467 eV f = 0.0586 = 0.2976 + ------------------------------------------------------------- + 1A -> 2A = -0.690380 + 1A -> 3A = 0.124289 + 1B -> 2B = 0.690380 + 1B -> 3B = -0.124289 + + ------------------------------------------------------------- + Excitation n. 3: 12.967444 eV f = 0.0259 = 0.9459 + ------------------------------------------------------------- + 1A -> 2A = -0.114078 + 1A -> 3A = -0.689209 + 1B -> 2B = 0.114078 + 1B -> 3B = 0.689209 + + ------------------------------------------------------------- + Excitation n. 4: 13.016802 eV f = 0.0000 = 0.9458 + ------------------------------------------------------------- + 1A -> 2A = 0.137284 + 1A -> 3A = 0.686614 + 1B -> 2B = 0.137284 + 1B -> 3B = 0.686614 + + ------------------------------------------------------------- + Excitation n. 5: 15.886772 eV f = 0.5678 = 0.9183 + ------------------------------------------------------------- + 1A -> 4A = -0.403743 + 1A -> 5A = -0.523223 + 1A -> 10A = 0.221960 + 1B -> 4B = 0.403743 + 1B -> 5B = -0.523223 + 1B -> 10B = -0.221960 + + ------------------------------------------------------------- + Excitation n. 6: 16.205896 eV f = 0.0000 = 1.0027 + ------------------------------------------------------------- + 1A -> 6A = 0.687497 + 1A -> 7A = -0.146661 + 1B -> 6B = 0.688261 + 1B -> 7B = -0.143032 + + ------------------------------------------------------------- + Excitation n. 7: 16.205896 eV f = 0.0000 = 1.0027 + ------------------------------------------------------------- + 1A -> 6A = 0.146661 + 1A -> 7A = 0.687497 + 1B -> 6B = -0.143032 + 1B -> 7B = -0.688261 + + ------------------------------------------------------------- + Excitation n. 8: 16.223144 eV f = 0.0000 = 0.9007 + ------------------------------------------------------------- + 1A -> 4A = -0.418051 + 1A -> 5A = -0.515955 + 1A -> 10A = 0.223163 + 1B -> 4B = -0.418051 + 1B -> 5B = 0.515955 + 1B -> 10B = 0.223163 + + ------------------------------------------------------------- + Excitation n. 9: 16.401183 eV f = 0.7180 = 0.9981 + ------------------------------------------------------------- + 1A -> 6A = 0.687871 + 1A -> 7A = -0.141740 + 1B -> 6B = -0.686619 + 1B -> 7B = 0.147686 + + ------------------------------------------------------------- + Excitation n. 10: 16.401183 eV f = 0.7180 = 0.9981 + ------------------------------------------------------------- + 1A -> 6A = -0.141740 + 1A -> 7A = -0.687871 + 1B -> 6B = -0.147686 + 1B -> 7B = -0.686619 + + ------------------------------------------------------------- + Excitation n. 11: 19.780284 eV f = 0.0305 = 0.8775 + ------------------------------------------------------------- + 1A -> 4A = 0.576133 + 1A -> 5A = -0.397332 + 1B -> 4B = -0.576133 + 1B -> 5B = -0.397332 + + ------------------------------------------------------------- + Excitation n. 12: 19.805651 eV f = 0.0000 = 0.8772 + ------------------------------------------------------------- + 1A -> 4A = -0.566188 + 1A -> 5A = 0.409800 + 1B -> 4B = -0.566188 + 1B -> 5B = -0.409800 + + ------------------------------------------------------------- + Excitation n. 13: 24.249842 eV f = 0.0001 = 1.0019 + ------------------------------------------------------------- + 1A -> 8A = 0.633840 + 1A -> 9A = 0.304488 + 1B -> 8B = -0.693101 + 1B -> 9B = 0.118644 + + ------------------------------------------------------------- + Excitation n. 14: 24.249842 eV f = 0.0001 = 1.0019 + ------------------------------------------------------------- + 1A -> 8A = -0.304488 + 1A -> 9A = 0.633840 + 1B -> 8B = 0.118644 + 1B -> 9B = 0.693101 + + ------------------------------------------------------------- + Excitation n. 15: 24.253292 eV f = 0.0000 = 0.9974 + ------------------------------------------------------------- + 1A -> 8A = -0.629894 + 1A -> 9A = -0.314046 + 1B -> 8B = -0.691933 + 1B -> 9B = 0.128918 + + ------------------------------------------------------------- + Excitation n. 16: 24.253292 eV f = 0.0000 = 0.9974 + ------------------------------------------------------------- + 1A -> 8A = 0.314046 + 1A -> 9A = -0.629894 + 1B -> 8B = 0.128918 + 1B -> 9B = 0.691933 + + ------------------------------------------------------------- + Excitation n. 17: 24.727652 eV f = 0.0000 = 1.0122 + ------------------------------------------------------------- + 1A -> 5A = 0.235304 + 1A -> 10A = 0.661588 + 1B -> 5B = -0.235304 + 1B -> 10B = 0.661588 + + ------------------------------------------------------------- + Excitation n. 18: 24.769634 eV f = 0.0101 = 0.9739 + ------------------------------------------------------------- + 1A -> 5A = 0.231211 + 1A -> 10A = 0.663057 + 1B -> 5B = 0.231211 + 1B -> 10B = -0.663057 + + ------------------------------------------------------------- + Excitation n. 19: 33.387638 eV f = 0.0000 = 1.0015 + ------------------------------------------------------------- + 1A -> 11A = -0.702432 + 1B -> 11B = -0.702432 + + ------------------------------------------------------------- + Excitation n. 20: 33.389565 eV f = 0.0000 = 0.9989 + ------------------------------------------------------------- + 1A -> 11A = 0.702289 + 1B -> 11B = -0.702289 + +Thomas-Reiche-Kuhn sum rule = 2.129009 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.776 seconds + diff --git a/output/H2/CIS/h2_cis_quack_59.out b/output/H2/CIS/h2_cis_quack_59.out new file mode 100644 index 0000000..f850771 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_59.out @@ -0,0 +1,2586 @@ +210 significant shell pairs computed in 0.000103 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.921001 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 6.4250688266 + + ------------------ + Nuclear repulsion energy = 0.1556403561 + ------------------ + + 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 = 0.815 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7955156683 | -0.3940506449 | 1.000000 | + | 2 | -0.8679591312 | -0.4117250352 | 0.086894 | + | 3 | -0.9611642869 | -0.5249785129 | 0.070716 | + | 4 | -0.9943439681 | -0.5887813569 | 0.026090 | + | 5 | -0.9992123697 | -0.6110514996 | 0.008397 | + | 6 | -0.9998339703 | -0.6193682041 | 0.003477 | + | 7 | -0.9999171287 | -0.6226405293 | 0.001415 | + | 8 | -0.9999289274 | -0.6239452627 | 0.000571 | + | 9 | -0.9999306724 | -0.6244660403 | 0.000229 | + | 10 | -0.9999309371 | -0.6246735682 | 0.000092 | + | 11 | -0.9999309777 | -0.6247561136 | 0.000036 | + | 12 | -0.9999309840 | -0.6247888954 | 0.000015 | + | 13 | -0.9999309850 | -0.6248018986 | 0.000006 | + | 14 | -0.9999309852 | -0.6248070518 | 0.000002 | + | 15 | -0.9999309852 | -0.6248090927 | 0.000001 | + | 16 | -0.9999309852 | -0.6248099005 | 0.000000 | + | 17 | -0.9999309852 | -0.6248102202 | 0.000000 | + | 18 | -0.9999309852 | -0.6248103467 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3112737458 au + One-electron a energy: -0.6556368729 au + One-electron b energy: -0.6556368729 au + Kinetic energy: 0.9994629247 au + Kinetic a energy: 0.4997314624 au + Kinetic b energy: 0.4997314624 au + Potential energy: -2.3107366705 au + Potential a energy: -1.1553683352 au + Potential b energy: -1.1553683352 au + ------------------------------------------------- + Two-electron energy: 0.1557024045 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1557024045 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7805127512 au + Hartree aa energy: 0.3124051733 au + Hartree ab energy: 0.1557024045 au + Hartree bb energy: 0.3124051733 au + Exchange energy: -0.6248103467 au + Exchange a energy: -0.3124051733 au + Exchange b energy: -0.3124051733 au + ------------------------------------------------- + Electronic energy: -1.1555713413 au + Nuclear repulsion: 0.1556403561 au + UHF energy: -0.9999309852 au + ------------------------------------------------- + UHF HOMO a energy: -13.603910 eV + UHF LUMO a energy: 1.264739 eV + UHF HOMOa-LUMOa gap: 14.868649 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603910 eV + UHF LUMO b energy: 1.264739 eV + UHF HOMOb-LUMOb gap : 14.868649 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.234652 + (exact) : 0.000000 + : 0.998417 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 -0.000000 0.000000 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0.47749782 + 7 0.47749782 + 8 0.54546261 + 9 0.54546261 + 10 0.60775256 + 11 1.12804891 + 12 1.22277465 + 13 1.78580133 + 14 1.82379234 + 15 1.82379234 + 16 1.89625722 + 17 1.89625722 + 18 1.97114173 + 19 2.06812299 + 20 2.06812299 + 21 2.06822551 + 22 2.06822551 + 23 2.08128764 + 24 2.11289656 + 25 2.11289656 + 26 2.11295091 + 27 2.11295091 + 28 2.12610650 + 29 3.05383555 + 30 3.13765857 + 31 4.39313906 + 32 4.42841425 + 33 4.42841425 + 34 4.48171021 + 35 4.48171021 + 36 4.57687121 + 37 6.05497402 + 38 6.05497402 + 39 6.05497517 + 40 6.05497517 + 41 6.05497627 + 42 6.05497627 + 43 6.05515594 + 44 6.08667054 + 45 6.08667054 + 46 6.08667074 + 47 6.08667074 + 48 6.08667098 + 49 6.08667098 + 50 6.08684523 + 51 8.12080122 + 52 8.12080122 + 53 8.12081125 + 54 8.12081125 + 55 8.12338900 + 56 8.16493450 + 57 8.16493450 + 58 8.16494307 + 59 8.16494307 + 60 8.16770010 + 61 9.63778669 + 62 9.68843442 + 63 9.69950428 + 64 9.69950428 + 65 9.70562397 + 66 9.74398509 + 67 9.74398509 + 68 9.78469055 + 69 22.26368680 + 70 22.61630682 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993447 + 2 0.04647831 + 3 0.24836172 + 4 0.35256571 + 5 0.45949927 + 6 0.47749782 + 7 0.47749782 + 8 0.54546261 + 9 0.54546261 + 10 0.60775256 + 11 1.12804891 + 12 1.22277465 + 13 1.78580133 + 14 1.82379234 + 15 1.82379234 + 16 1.89625722 + 17 1.89625722 + 18 1.97114173 + 19 2.06812299 + 20 2.06812299 + 21 2.06822551 + 22 2.06822551 + 23 2.08128764 + 24 2.11289656 + 25 2.11289656 + 26 2.11295091 + 27 2.11295091 + 28 2.12610650 + 29 3.05383555 + 30 3.13765857 + 31 4.39313906 + 32 4.42841425 + 33 4.42841425 + 34 4.48171021 + 35 4.48171021 + 36 4.57687121 + 37 6.05497402 + 38 6.05497402 + 39 6.05497517 + 40 6.05497517 + 41 6.05497627 + 42 6.05497627 + 43 6.05515594 + 44 6.08667054 + 45 6.08667054 + 46 6.08667074 + 47 6.08667074 + 48 6.08667098 + 49 6.08667098 + 50 6.08684523 + 51 8.12080122 + 52 8.12080122 + 53 8.12081125 + 54 8.12081125 + 55 8.12338900 + 56 8.16493450 + 57 8.16493450 + 58 8.16494307 + 59 8.16494307 + 60 8.16770010 + 61 9.63778669 + 62 9.68843442 + 63 9.69950428 + 64 9.69950428 + 65 9.70562397 + 66 9.74398509 + 67 9.74398509 + 68 9.78469055 + 69 22.26368680 + 70 22.61630682 + + Total CPU time for UHF = 1.428 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.508 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.383082 | 10.424190 | + | 2 | 0.383480 | 10.435029 | + | 3 | 0.476328 | 12.961544 | + | 4 | 0.477967 | 13.006136 | + | 5 | 0.584136 | 15.895149 | + | 6 | 0.595768 | 16.211666 | + | 7 | 0.595768 | 16.211666 | + | 8 | 0.596011 | 16.218297 | + | 9 | 0.602611 | 16.397877 | + | 10 | 0.602611 | 16.397877 | + | 11 | 0.729125 | 19.840493 | + | 12 | 0.729997 | 19.864224 | + | 13 | 0.893273 | 24.307188 | + | 14 | 0.893273 | 24.307188 | + | 15 | 0.893373 | 24.309927 | + | 16 | 0.893373 | 24.309927 | + | 17 | 0.907287 | 24.688550 | + | 18 | 0.908632 | 24.725124 | + | 19 | 1.227657 | 33.406239 | + | 20 | 1.227695 | 33.407290 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.462353 0.213770 0.054651 + 3 0.000000 0.000000 -0.269064 0.072396 0.022989 + 4 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 0.000000 -1.216513 1.479904 0.576310 + 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 -1.177048 -0.633374 -0.000000 1.786606 0.717752 + 10 -0.633374 1.177048 -0.000000 1.786606 0.717752 + 11 -0.000000 0.000000 -0.260102 0.067653 0.032885 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.013294 -0.001188 -0.000000 0.000178 0.000106 + 14 0.001188 0.013294 0.000000 0.000178 0.000106 + 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 0.113488 0.012879 0.007802 + 19 -0.000000 -0.000000 0.006244 0.000039 0.000032 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.424190 eV f = 0.0000 = 0.2844 + ------------------------------------------------------------- + 1A -> 2A = -0.687983 + 1A -> 3A = -0.147513 + 1B -> 2B = 0.687983 + 1B -> 3B = -0.147513 + + ------------------------------------------------------------- + Excitation n. 2: 10.435029 eV f = 0.0547 = 0.3010 + ------------------------------------------------------------- + 1A -> 2A = -0.689877 + 1A -> 3A = -0.129533 + 1B -> 2B = -0.689877 + 1B -> 3B = 0.129533 + + ------------------------------------------------------------- + Excitation n. 3: 12.961544 eV f = 0.0230 = 0.9415 + ------------------------------------------------------------- + 1A -> 2A = 0.120147 + 1A -> 3A = -0.688425 + 1B -> 2B = 0.120147 + 1B -> 3B = 0.688425 + + ------------------------------------------------------------- + Excitation n. 4: 13.006136 eV f = 0.0000 = 0.9411 + ------------------------------------------------------------- + 1A -> 2A = 0.141448 + 1A -> 3A = -0.685811 + 1B -> 2B = -0.141448 + 1B -> 3B = -0.685811 + + ------------------------------------------------------------- + Excitation n. 5: 15.895149 eV f = 0.5763 = 0.9189 + ------------------------------------------------------------- + 1A -> 4A = 0.408243 + 1A -> 5A = -0.520317 + 1A -> 10A = -0.222680 + 1B -> 4B = -0.408243 + 1B -> 5B = -0.520317 + 1B -> 10B = 0.222680 + + ------------------------------------------------------------- + Excitation n. 6: 16.211666 eV f = 0.0000 = 1.0022 + ------------------------------------------------------------- + 1A -> 6A = 0.696797 + 1B -> 6B = 0.630415 + 1B -> 7B = -0.312594 + + ------------------------------------------------------------- + Excitation n. 7: 16.211666 eV f = 0.0000 = 1.0022 + ------------------------------------------------------------- + 1A -> 7A = 0.696797 + 1B -> 6B = -0.312594 + 1B -> 7B = -0.630415 + + ------------------------------------------------------------- + Excitation n. 8: 16.218297 eV f = 0.0000 = 0.9051 + ------------------------------------------------------------- + 1A -> 4A = 0.421620 + 1A -> 5A = -0.513169 + 1A -> 10A = -0.223878 + 1B -> 4B = 0.421620 + 1B -> 5B = 0.513169 + 1B -> 10B = -0.223878 + + ------------------------------------------------------------- + Excitation n. 9: 16.397877 eV f = 0.7178 = 0.9985 + ------------------------------------------------------------- + 1A -> 6A = -0.699556 + 1B -> 6B = 0.641584 + 1B -> 7B = -0.287707 + + ------------------------------------------------------------- + Excitation n. 10: 16.397877 eV f = 0.7178 = 0.9985 + ------------------------------------------------------------- + 1A -> 7A = -0.699556 + 1B -> 6B = -0.287707 + 1B -> 7B = -0.641584 + + ------------------------------------------------------------- + Excitation n. 11: 19.840493 eV f = 0.0329 = 0.8748 + ------------------------------------------------------------- + 1A -> 4A = -0.573188 + 1A -> 5A = -0.399977 + 1B -> 4B = 0.573188 + 1B -> 5B = -0.399977 + + ------------------------------------------------------------- + Excitation n. 12: 19.864224 eV f = 0.0000 = 0.8752 + ------------------------------------------------------------- + 1A -> 4A = -0.563780 + 1A -> 5A = -0.411398 + 1A -> 10A = -0.106245 + 1B -> 4B = -0.563780 + 1B -> 5B = 0.411398 + 1B -> 10B = -0.106245 + + ------------------------------------------------------------- + Excitation n. 13: 24.307188 eV f = 0.0001 = 1.0015 + ------------------------------------------------------------- + 1A -> 8A = -0.703983 + 1B -> 8B = -0.194853 + 1B -> 9B = -0.676508 + + ------------------------------------------------------------- + Excitation n. 14: 24.307188 eV f = 0.0001 = 1.0015 + ------------------------------------------------------------- + 1A -> 9A = -0.703983 + 1B -> 8B = 0.676508 + 1B -> 9B = -0.194853 + + ------------------------------------------------------------- + Excitation n. 15: 24.309927 eV f = 0.0000 = 0.9978 + ------------------------------------------------------------- + 1A -> 8A = 0.694337 + 1A -> 9A = -0.119486 + 1B -> 8B = -0.301443 + 1B -> 9B = -0.636799 + + ------------------------------------------------------------- + Excitation n. 16: 24.309927 eV f = 0.0000 = 0.9978 + ------------------------------------------------------------- + 1A -> 8A = -0.119486 + 1A -> 9A = -0.694337 + 1B -> 8B = -0.636799 + 1B -> 9B = 0.301443 + + ------------------------------------------------------------- + Excitation n. 17: 24.688550 eV f = 0.0000 = 1.0099 + ------------------------------------------------------------- + 1A -> 5A = 0.239874 + 1A -> 10A = -0.660130 + 1B -> 5B = -0.239874 + 1B -> 10B = -0.660130 + + ------------------------------------------------------------- + Excitation n. 18: 24.725124 eV f = 0.0078 = 0.9770 + ------------------------------------------------------------- + 1A -> 5A = -0.235557 + 1A -> 10A = 0.661682 + 1B -> 5B = -0.235557 + 1B -> 10B = -0.661682 + + ------------------------------------------------------------- + Excitation n. 19: 33.406239 eV f = 0.0000 = 1.0009 + ------------------------------------------------------------- + 1A -> 11A = -0.702726 + 1B -> 11B = 0.702726 + + ------------------------------------------------------------- + Excitation n. 20: 33.407290 eV f = 0.0000 = 0.9994 + ------------------------------------------------------------- + 1A -> 11A = 0.702645 + 1B -> 11B = 0.702645 + +Thomas-Reiche-Kuhn sum rule = 2.130385 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.759 seconds + diff --git a/output/H2/CIS/h2_cis_quack_6.out b/output/H2/CIS/h2_cis_quack_6.out new file mode 100644 index 0000000..56925ea --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_6.out @@ -0,0 +1,2587 @@ +210 significant shell pairs computed in 0.000121 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.606601 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 1.4172945941 + + ------------------ + Nuclear repulsion energy = 0.7055696142 + ------------------ + + 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 = 1.157 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0693379575 | -0.7768065048 | 1.000000 | + | 2 | -1.1287332870 | -0.6784415538 | 0.028560 | + | 3 | -1.1318536775 | -0.6603622251 | 0.012627 | + | 4 | -1.1326057934 | -0.6566326393 | 0.008263 | + | 5 | -1.1329565115 | -0.6557119558 | 0.005972 | + | 6 | -1.1331344597 | -0.6554299574 | 0.004295 | + | 7 | -1.1332256394 | -0.6553247011 | 0.003082 | + | 8 | -1.1332724353 | -0.6552794058 | 0.002210 | + | 9 | -1.1332964630 | -0.6552581776 | 0.001585 | + | 10 | -1.1333088024 | -0.6552477626 | 0.001136 | + | 11 | -1.1333151398 | -0.6552425328 | 0.000814 | + | 12 | -1.1333183948 | -0.6552398762 | 0.000583 | + | 13 | -1.1333200667 | -0.6552385191 | 0.000418 | + | 14 | -1.1333209254 | -0.6552378239 | 0.000300 | + | 15 | -1.1333213665 | -0.6552374673 | 0.000215 | + | 16 | -1.1333215930 | -0.6552372843 | 0.000154 | + | 17 | -1.1333217094 | -0.6552371903 | 0.000110 | + | 18 | -1.1333217691 | -0.6552371420 | 0.000079 | + | 19 | -1.1333217998 | -0.6552371172 | 0.000057 | + | 20 | -1.1333218156 | -0.6552371045 | 0.000041 | + | 21 | -1.1333218237 | -0.6552370980 | 0.000029 | + | 22 | -1.1333218279 | -0.6552370946 | 0.000021 | + | 23 | -1.1333218300 | -0.6552370929 | 0.000015 | + | 24 | -1.1333218311 | -0.6552370920 | 0.000011 | + | 25 | -1.1333218317 | -0.6552370915 | 0.000008 | + | 26 | -1.1333218319 | -0.6552370913 | 0.000006 | + | 27 | -1.1333218321 | -0.6552370912 | 0.000004 | + | 28 | -1.1333218322 | -0.6552370911 | 0.000003 | + | 29 | -1.1333218322 | -0.6552370911 | 0.000002 | + | 30 | -1.1333218322 | -0.6552370911 | 0.000001 | + | 31 | -1.1333218322 | -0.6552370911 | 0.000001 | + | 32 | -1.1333218322 | -0.6552370911 | 0.000001 | + | 33 | -1.1333218323 | -0.6552370911 | 0.000001 | + | 34 | -1.1333218323 | -0.6552370911 | 0.000000 | + | 35 | -1.1333218323 | -0.6552370911 | 0.000000 | + | 36 | -1.1333218323 | -0.6552370911 | 0.000000 | + | 37 | -1.1333218323 | -0.6552370911 | 0.000000 | + | 38 | -1.1333218323 | -0.6552370911 | 0.000000 | + | 39 | -1.1333218323 | -0.6552370911 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.4941285375 au + One-electron a energy: -1.2470642688 au + One-electron b energy: -1.2470642688 au + Kinetic energy: 1.1163360893 au + Kinetic a energy: 0.5581680446 au + Kinetic b energy: 0.5581680446 au + Potential energy: -3.6104646268 au + Potential a energy: -1.8052323134 au + Potential b energy: -1.8052323134 au + ------------------------------------------------- + Two-electron energy: 0.6552370911 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.6552370911 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.3104741821 au + Hartree aa energy: 0.3276185455 au + Hartree ab energy: 0.6552370911 au + Hartree bb energy: 0.3276185455 au + Exchange energy: -0.6552370911 au + Exchange a energy: -0.3276185455 au + Exchange b energy: -0.3276185455 au + ------------------------------------------------- + Electronic energy: -1.8388914465 au + Nuclear repulsion: 0.7055696142 au + UHF energy: -1.1333218323 au + ------------------------------------------------- + UHF HOMO a energy: -16.104438 eV + UHF LUMO a energy: 3.884573 eV + UHF HOMOa-LUMOa gap: 19.989011 eV + ------------------------------------------------- + UHF HOMO b energy: -16.104438 eV + UHF LUMO b energy: 3.884573 eV + UHF HOMOb-LUMOb gap : 19.989011 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + 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0.00000000 0.00000000 + 58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281 + 59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955 + 61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000 + 62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328 + 64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000 + 67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328 + 69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.59182718 + 2 0.14275543 + 3 0.21057052 + 4 0.45929051 + 5 0.45929051 + 6 0.48594783 + 7 0.74706471 + 8 0.76372024 + 9 0.76372024 + 10 1.05240065 + 11 1.06931258 + 12 1.34302195 + 13 1.70155747 + 14 1.70155747 + 15 1.94040026 + 16 1.94040026 + 17 2.05274326 + 18 2.19104564 + 19 2.19104564 + 20 2.51577832 + 21 2.51577832 + 22 2.55104522 + 23 2.55104522 + 24 2.61723945 + 25 2.92670589 + 26 3.27180529 + 27 3.27180529 + 28 3.28751880 + 29 3.44461838 + 30 4.25787732 + 31 4.25787732 + 32 4.49939103 + 33 4.90198479 + 34 4.90198479 + 35 5.06474196 + 36 5.70501285 + 37 5.70501285 + 38 6.21323742 + 39 6.21323742 + 40 6.73500792 + 41 6.73500792 + 42 7.31477800 + 43 7.31477800 + 44 7.53554392 + 45 7.62874559 + 46 7.62874559 + 47 7.69674899 + 48 7.73078805 + 49 7.73078805 + 50 7.99991846 + 51 7.99991846 + 52 8.26806093 + 53 8.26806093 + 54 8.79489334 + 55 9.15614601 + 56 9.15614601 + 57 9.48835541 + 58 9.56295484 + 59 9.82733040 + 60 9.82733040 + 61 9.87666162 + 62 9.87666162 + 63 10.08345942 + 64 12.44747006 + 65 12.67934160 + 66 12.67934160 + 67 12.87667184 + 68 16.13093252 + 69 25.55922573 + 70 25.91061263 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.59182718 + 2 0.14275543 + 3 0.21057052 + 4 0.45929051 + 5 0.45929051 + 6 0.48594783 + 7 0.74706471 + 8 0.76372024 + 9 0.76372024 + 10 1.05240065 + 11 1.06931258 + 12 1.34302195 + 13 1.70155747 + 14 1.70155747 + 15 1.94040026 + 16 1.94040026 + 17 2.05274326 + 18 2.19104564 + 19 2.19104564 + 20 2.51577832 + 21 2.51577832 + 22 2.55104522 + 23 2.55104522 + 24 2.61723945 + 25 2.92670589 + 26 3.27180529 + 27 3.27180529 + 28 3.28751880 + 29 3.44461838 + 30 4.25787732 + 31 4.25787732 + 32 4.49939103 + 33 4.90198479 + 34 4.90198479 + 35 5.06474196 + 36 5.70501285 + 37 5.70501285 + 38 6.21323742 + 39 6.21323742 + 40 6.73500792 + 41 6.73500792 + 42 7.31477800 + 43 7.31477800 + 44 7.53554392 + 45 7.62874559 + 46 7.62874559 + 47 7.69674899 + 48 7.73078805 + 49 7.73078805 + 50 7.99991846 + 51 7.99991846 + 52 8.26806093 + 53 8.26806093 + 54 8.79489334 + 55 9.15614601 + 56 9.15614601 + 57 9.48835541 + 58 9.56295484 + 59 9.82733040 + 60 9.82733040 + 61 9.87666162 + 62 9.87666162 + 63 10.08345942 + 64 12.44747006 + 65 12.67934160 + 66 12.67934160 + 67 12.87667184 + 68 16.13093252 + 69 25.55922573 + 70 25.91061263 + + Total CPU time for UHF = 3.200 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.173 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.362949 | 9.876345 | + | 2 | 0.485275 | 13.204998 | + | 3 | 0.487337 | 13.261115 | + | 4 | 0.572910 | 15.589669 | + | 5 | 0.603046 | 16.409731 | + | 6 | 0.603046 | 16.409731 | + | 7 | 0.686965 | 18.693268 | + | 8 | 0.727144 | 19.786589 | + | 9 | 0.727144 | 19.786589 | + | 10 | 0.809735 | 22.034019 | + | 11 | 0.957375 | 26.051506 | + | 12 | 0.978014 | 26.613129 | + | 13 | 0.978014 | 26.613129 | + | 14 | 1.008574 | 27.444692 | + | 15 | 1.013276 | 27.572633 | + | 16 | 1.013276 | 27.572633 | + | 17 | 1.197916 | 32.596957 | + | 18 | 1.309368 | 35.629709 | + | 19 | 1.318238 | 35.871074 | + | 20 | 1.337183 | 36.386596 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.000017 0.000000 0.000000 + 3 -0.000000 -0.000000 1.235245 1.525829 0.495729 + 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 -0.000000 0.000000 0.000000 + 8 -1.192237 0.118629 -0.000000 1.435502 0.695878 + 9 0.118629 1.192237 0.000000 1.435502 0.695878 + 10 -0.000000 -0.000000 -0.714975 0.511190 0.275952 + 11 0.000000 0.000000 -0.000000 0.000000 0.000000 + 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 0.000000 0.000000 0.000000 + 14 0.000000 -0.000000 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 0.000000 0.000000 0.000000 + 19 -0.000000 0.000000 0.000000 0.000000 0.000000 + 20 -0.000000 -0.000000 -0.014752 0.000218 0.000194 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.876345 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.632016 + 1A -> 6A = 0.309239 + 1B -> 2B = 0.632016 + 1B -> 6B = 0.309239 + + ------------------------------------------------------------- + Excitation n. 2: 13.204998 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.696465 + 1A -> 10A = -0.100342 + 1B -> 3B = 0.696465 + 1B -> 10B = 0.100342 + + ------------------------------------------------------------- + Excitation n. 3: 13.261115 eV f = 0.4957 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.703611 + 1B -> 2B = -0.703611 + + ------------------------------------------------------------- + Excitation n. 4: 15.589669 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.706764 + 1B -> 3B = 0.706764 + + ------------------------------------------------------------- + Excitation n. 5: 16.409731 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.701782 + 1B -> 4B = -0.667986 + 1B -> 5B = 0.220529 + + ------------------------------------------------------------- + Excitation n. 6: 16.409731 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.701782 + 1B -> 4B = -0.220529 + 1B -> 5B = -0.667986 + + ------------------------------------------------------------- + Excitation n. 7: 18.693268 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.316943 + 1A -> 6A = 0.620816 + 1A -> 12A = 0.111204 + 1B -> 2B = -0.316943 + 1B -> 6B = 0.620816 + 1B -> 12B = -0.111204 + + ------------------------------------------------------------- + Excitation n. 8: 19.786589 eV f = 0.6959 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.696661 + 1A -> 5A = -0.120305 + 1B -> 4B = -0.690440 + 1B -> 5B = 0.151996 + + ------------------------------------------------------------- + Excitation n. 9: 19.786589 eV f = 0.6959 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.120305 + 1A -> 5A = 0.696661 + 1B -> 4B = 0.151996 + 1B -> 5B = 0.690440 + + ------------------------------------------------------------- + Excitation n. 10: 22.034019 eV f = 0.2760 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = -0.703178 + 1B -> 6B = 0.703178 + + ------------------------------------------------------------- + Excitation n. 11: 26.051506 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701394 + 1B -> 7B = 0.701394 + + ------------------------------------------------------------- + Excitation n. 12: 26.613129 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.702595 + 1B -> 8B = -0.705617 + + ------------------------------------------------------------- + Excitation n. 13: 26.613129 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.702595 + 1B -> 9B = 0.705617 + + ------------------------------------------------------------- + Excitation n. 14: 27.444692 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.703492 + 1B -> 7B = 0.703492 + + ------------------------------------------------------------- + Excitation n. 15: 27.572633 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.706462 + 1B -> 8B = -0.705218 + + ------------------------------------------------------------- + Excitation n. 16: 27.572633 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.706462 + 1B -> 9B = -0.705218 + + ------------------------------------------------------------- + Excitation n. 17: 32.596957 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.101465 + 1A -> 10A = -0.697638 + 1B -> 3B = -0.101465 + 1B -> 10B = 0.697638 + + ------------------------------------------------------------- + Excitation n. 18: 35.629709 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.703553 + 1B -> 10B = 0.703553 + + ------------------------------------------------------------- + Excitation n. 19: 35.871074 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.699766 + 1B -> 11B = -0.699766 + + ------------------------------------------------------------- + Excitation n. 20: 36.386596 eV f = 0.0002 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.706472 + 1B -> 11B = 0.706472 + +Thomas-Reiche-Kuhn sum rule = 2.163630 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 19.539 seconds + diff --git a/output/H2/CIS/h2_cis_quack_60.out b/output/H2/CIS/h2_cis_quack_60.out new file mode 100644 index 0000000..9430eb2 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_60.out @@ -0,0 +1,2588 @@ +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 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0.00000000 0.24994411 25.64421087 -26.86315335 + 3 0.00000000 0.00000000 0.95908104 31.13371553 -32.79112692 + 4 0.00000000 0.00000000 0.27803681 14.91062615 -15.52096571 + 5 -1.16476562 0.68375488 0.00000000 0.00000000 0.00000000 + 6 0.68375488 1.16476562 0.00000000 0.00000000 0.00000000 + 7 0.00000000 0.00000000 -1.25917336 -0.00535575 0.05565800 + 8 7.74319686 -4.54550556 0.00000000 0.00000000 0.00000000 + 9 -4.54550556 -7.74319686 0.00000000 0.00000000 0.00000000 + 10 0.00000000 0.00000000 8.04615574 0.02233568 -0.20631068 + 11 -0.57311323 0.33643590 0.00000000 0.00000000 0.00000000 + 12 0.33643590 0.57311323 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 -0.63659053 0.02433119 0.06790363 + 14 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00018211 -0.00010690 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162 + 18 -0.00010690 -0.00018211 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.07009480 -3.43405783 3.58422951 + 20 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.00014623 0.00008584 0.00000000 0.00000000 0.00000000 + 23 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433 + 24 0.00008584 0.00014623 0.00000000 0.00000000 0.00000000 + 25 0.00000000 0.00000000 -0.10941382 -3.18158093 3.37868417 + 26 -4.34311040 2.54954547 0.00000000 0.00000000 0.00000000 + 27 1.14019140 1.94229802 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182 + 29 -1.94229802 1.14019140 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -1.94232502 1.14020725 0.00000000 0.00000000 0.00000000 + 32 2.54954547 4.34311040 0.00000000 0.00000000 0.00000000 + 33 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182 + 34 1.14020725 1.94232502 0.00000000 0.00000000 0.00000000 + 35 0.00000000 0.00000000 -4.47209864 -0.01655144 0.08735577 + 36 0.00000000 0.00000000 0.52565677 -54.99352383 -53.38399219 + 37 0.00000000 0.00000000 -0.08287860 26.67085244 25.84373709 + 38 0.00000000 0.00000000 -0.45568219 32.38702323 31.55322533 + 39 0.00000000 0.00000000 -0.06401276 15.50320190 14.92779771 + 40 0.14760172 -0.08664695 0.00000000 0.00000000 0.00000000 + 41 -0.08664695 -0.14760172 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.00000000 -0.84246794 0.00751430 0.05541042 + 43 -0.93715648 0.55014099 0.00000000 0.00000000 0.00000000 + 44 0.55014099 0.93715648 0.00000000 0.00000000 0.00000000 + 45 0.00000000 0.00000000 5.14796172 -0.03031855 -0.20529356 + 46 0.07347999 -0.04313512 0.00000000 0.00000000 0.00000000 + 47 -0.04313512 -0.07347999 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.43437815 -0.02166702 0.06879997 + 49 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00137836 -0.00080914 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004 + 53 -0.00080914 -0.00137836 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.03922530 -3.57114074 -3.44785993 + 55 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00112020 0.00065759 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863 + 59 0.00065759 0.00112020 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.06228466 -3.31102882 -3.25242101 + 61 0.52060591 -0.30561241 0.00000000 0.00000000 0.00000000 + 62 -0.13667402 -0.23282204 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844 + 64 0.23282204 -0.13667402 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 0.23303206 -0.13679731 0.00000000 0.00000000 0.00000000 + 67 -0.30561241 -0.52060591 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844 + 69 -0.13679731 -0.23303206 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -2.83299997 0.01992261 0.08664827 + + --------------------------------------- + UHF spin-up 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 + + --------------------------------------- + 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 + diff --git a/output/H2/CIS/h2_cis_quack_61.out b/output/H2/CIS/h2_cis_quack_61.out new file mode 100644 index 0000000..9a57b04 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_61.out @@ -0,0 +1,2588 @@ +209 significant shell pairs computed in 0.000093 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.835058 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 6.6140414391 + + ------------------ + Nuclear repulsion energy = 0.1511934888 + ------------------ + + 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 = 0.820 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7910097241 | -0.3920801822 | 1.000000 | + | 2 | -0.8678791838 | -0.4135342894 | 0.089783 | + | 3 | -0.9643714468 | -0.5307120571 | 0.068671 | + | 4 | -0.9951347944 | -0.5914677452 | 0.023890 | + | 5 | -0.9993233248 | -0.6121396688 | 0.007889 | + | 6 | -0.9998405272 | -0.6198422620 | 0.003241 | + | 7 | -0.9999087921 | -0.6228665168 | 0.001311 | + | 8 | -0.9999184330 | -0.6240685889 | 0.000527 | + | 9 | -0.9999198566 | -0.6245468183 | 0.000211 | + | 10 | -0.9999200722 | -0.6247367984 | 0.000084 | + | 11 | -0.9999201053 | -0.6248121466 | 0.000033 | + | 12 | -0.9999201104 | -0.6248419903 | 0.000013 | + | 13 | -0.9999201112 | -0.6248537986 | 0.000005 | + | 14 | -0.9999201113 | -0.6248584672 | 0.000002 | + | 15 | -0.9999201113 | -0.6248603121 | 0.000001 | + | 16 | -0.9999201113 | -0.6248610408 | 0.000000 | + | 17 | -0.9999201113 | -0.6248613285 | 0.000000 | + | 18 | -0.9999201113 | -0.6248614421 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.3023544091 au + One-electron a energy: -0.6511772046 au + One-electron b energy: -0.6511772046 au + Kinetic energy: 0.9995705440 au + Kinetic a energy: 0.4997852720 au + Kinetic b energy: 0.4997852720 au + Potential energy: -2.3019249531 au + Potential a energy: -1.1509624765 au + Potential b energy: -1.1509624765 au + ------------------------------------------------- + Two-electron energy: 0.1512408090 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1512408090 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7761022512 au + Hartree aa energy: 0.3124307211 au + Hartree ab energy: 0.1512408090 au + Hartree bb energy: 0.3124307211 au + Exchange energy: -0.6248614421 au + Exchange a energy: -0.3124307211 au + Exchange b energy: -0.3124307211 au + ------------------------------------------------- + Electronic energy: -1.1511136001 au + Nuclear repulsion: 0.1511934888 au + UHF energy: -0.9999201113 au + ------------------------------------------------- + UHF HOMO a energy: -13.603962 eV + UHF LUMO a energy: 1.257173 eV + UHF HOMOa-LUMOa gap: 14.861135 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603962 eV + UHF LUMO b energy: 1.257173 eV + UHF HOMOb-LUMOb gap : 14.861135 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235019 + (exact) : 0.000000 + : 0.998827 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 -0.000000 -0.000000 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-0.63713154 -0.72480404 0.00000000 0.00000000 0.00000000 + 45 0.00000000 0.00000000 -5.03380364 0.01207421 -0.24024419 + 46 -0.05675458 0.04988953 0.00000000 0.00000000 0.00000000 + 47 0.04988953 0.05675458 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 0.42164525 -0.02830638 0.07368762 + 49 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00096680 0.00084985 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605 + 53 0.00084985 0.00096680 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 0.04653967 -3.58499441 -3.43358492 + 55 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00078421 -0.00068935 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267 + 59 -0.00068935 -0.00078421 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 -0.07428878 -3.32509193 -3.23757248 + 61 -0.40271294 0.35400067 0.00000000 0.00000000 0.00000000 + 62 0.15831391 0.18009870 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226 + 64 -0.18009870 0.15831391 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -0.18024015 0.15843825 0.00000000 0.00000000 0.00000000 + 67 0.35400067 0.40271294 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226 + 69 0.15843825 0.18024015 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 2.77283619 0.00050721 0.10274871 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49993639 + 2 0.04620025 + 3 0.24686871 + 4 0.35158247 + 5 0.46762349 + 6 0.47785104 + 7 0.47785104 + 8 0.54513045 + 9 0.54513045 + 10 0.59516667 + 11 1.12861712 + 12 1.22293375 + 13 1.79245545 + 14 1.82447580 + 15 1.82447580 + 16 1.89554554 + 17 1.89554554 + 18 1.96206765 + 19 2.06813092 + 20 2.06813092 + 21 2.06817592 + 22 2.06817592 + 23 2.07674041 + 24 2.11290922 + 25 2.11290922 + 26 2.11292925 + 27 2.11292925 + 28 2.12043965 + 29 3.05641133 + 30 3.13582094 + 31 4.39510297 + 32 4.42927457 + 33 4.42927457 + 34 4.48068767 + 35 4.48068767 + 36 4.56171503 + 37 6.05498838 + 38 6.05498838 + 39 6.05498954 + 40 6.05498954 + 41 6.05499002 + 42 6.05499002 + 43 6.05512082 + 44 6.08668819 + 45 6.08668819 + 46 6.08668827 + 47 6.08668827 + 48 6.08668878 + 49 6.08668878 + 50 6.08681587 + 51 8.12082074 + 52 8.12082074 + 53 8.12082552 + 54 8.12082552 + 55 8.12285730 + 56 8.16495846 + 57 8.16495846 + 58 8.16496188 + 59 8.16496188 + 60 8.16703699 + 61 9.63970854 + 62 9.68886127 + 63 9.69974736 + 64 9.69974736 + 65 9.70308992 + 66 9.74369143 + 67 9.74369143 + 68 9.77874059 + 69 22.30807341 + 70 22.57120843 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993639 + 2 0.04620025 + 3 0.24686871 + 4 0.35158247 + 5 0.46762349 + 6 0.47785104 + 7 0.47785104 + 8 0.54513045 + 9 0.54513045 + 10 0.59516667 + 11 1.12861712 + 12 1.22293375 + 13 1.79245545 + 14 1.82447580 + 15 1.82447580 + 16 1.89554554 + 17 1.89554554 + 18 1.96206765 + 19 2.06813092 + 20 2.06813092 + 21 2.06817592 + 22 2.06817592 + 23 2.07674041 + 24 2.11290922 + 25 2.11290922 + 26 2.11292925 + 27 2.11292925 + 28 2.12043965 + 29 3.05641133 + 30 3.13582094 + 31 4.39510297 + 32 4.42927457 + 33 4.42927457 + 34 4.48068767 + 35 4.48068767 + 36 4.56171503 + 37 6.05498838 + 38 6.05498838 + 39 6.05498954 + 40 6.05498954 + 41 6.05499002 + 42 6.05499002 + 43 6.05512082 + 44 6.08668819 + 45 6.08668819 + 46 6.08668827 + 47 6.08668827 + 48 6.08668878 + 49 6.08668878 + 50 6.08681587 + 51 8.12082074 + 52 8.12082074 + 53 8.12082552 + 54 8.12082552 + 55 8.12285730 + 56 8.16495846 + 57 8.16495846 + 58 8.16496188 + 59 8.16496188 + 60 8.16703699 + 61 9.63970854 + 62 9.68886127 + 63 9.69974736 + 64 9.69974736 + 65 9.70308992 + 66 9.74369143 + 67 9.74369143 + 68 9.77874059 + 69 22.30807341 + 70 22.57120843 + + Total CPU time for UHF = 1.422 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.559 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.387063 | 10.532525 | + | 2 | 0.387375 | 10.541006 | + | 3 | 0.475763 | 12.946181 | + | 4 | 0.477110 | 12.982811 | + | 5 | 0.584903 | 15.916011 | + | 6 | 0.595891 | 16.215026 | + | 7 | 0.596132 | 16.221578 | + | 8 | 0.596132 | 16.221578 | + | 9 | 0.602374 | 16.391423 | + | 10 | 0.602374 | 16.391423 | + | 11 | 0.732704 | 19.937892 | + | 12 | 0.733429 | 19.957612 | + | 13 | 0.897340 | 24.417872 | + | 14 | 0.897340 | 24.417872 | + | 15 | 0.897403 | 24.419572 | + | 16 | 0.897403 | 24.419572 | + | 17 | 0.905400 | 24.637181 | + | 18 | 0.906392 | 24.664174 | + | 19 | 1.228651 | 33.433284 | + | 20 | 1.228651 | 33.433286 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.428326 0.183463 0.047379 + 3 0.000000 0.000000 -0.238786 0.057019 0.018085 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 0.000000 -1.232348 1.518681 0.592187 + 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 -0.574894 -1.206503 -0.000000 1.786152 0.717287 + 10 -1.206503 0.574894 0.000000 1.786152 0.717287 + 11 -0.000000 -0.000000 0.271686 0.073813 0.036055 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.011049 -0.009500 0.000000 0.000212 0.000127 + 14 -0.009500 -0.011049 -0.000000 0.000212 0.000127 + 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 -0.083556 0.006982 0.004219 + 19 -0.000000 0.000000 0.008091 0.000065 0.000054 + 20 0.000000 -0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.532525 eV f = 0.0000 = 0.2925 + ------------------------------------------------------------- + 1A -> 2A = -0.686932 + 1A -> 3A = 0.154639 + 1B -> 2B = -0.686932 + 1B -> 3B = 0.154639 + + ------------------------------------------------------------- + Excitation n. 2: 10.541006 eV f = 0.0474 = 0.3073 + ------------------------------------------------------------- + 1A -> 2A = 0.688794 + 1A -> 3A = -0.139316 + 1B -> 2B = -0.688794 + 1B -> 3B = 0.139316 + + ------------------------------------------------------------- + Excitation n. 3: 12.946181 eV f = 0.0181 = 0.9327 + ------------------------------------------------------------- + 1A -> 2A = 0.131458 + 1A -> 3A = 0.686752 + 1B -> 2B = -0.131458 + 1B -> 3B = -0.686752 + + ------------------------------------------------------------- + Excitation n. 4: 12.982811 eV f = 0.0000 = 0.9319 + ------------------------------------------------------------- + 1A -> 2A = -0.149437 + 1A -> 3A = -0.684171 + 1B -> 2B = -0.149437 + 1B -> 3B = -0.684171 + + ------------------------------------------------------------- + Excitation n. 5: 15.916011 eV f = 0.5922 = 0.9220 + ------------------------------------------------------------- + 1A -> 4A = -0.411308 + 1A -> 5A = 0.520230 + 1A -> 10A = 0.221028 + 1B -> 4B = 0.411308 + 1B -> 5B = -0.520230 + 1B -> 10B = 0.221028 + + ------------------------------------------------------------- + Excitation n. 6: 16.215026 eV f = 0.0000 = 0.9141 + ------------------------------------------------------------- + 1A -> 4A = -0.422958 + 1A -> 5A = 0.513568 + 1A -> 10A = 0.222312 + 1B -> 4B = -0.422958 + 1B -> 5B = 0.513568 + 1B -> 10B = -0.222312 + + ------------------------------------------------------------- + Excitation n. 7: 16.221578 eV f = 0.0000 = 1.0014 + ------------------------------------------------------------- + 1A -> 6A = 0.574357 + 1A -> 7A = -0.408275 + 1B -> 6B = -0.259009 + 1B -> 7B = 0.655354 + + ------------------------------------------------------------- + Excitation n. 8: 16.221578 eV f = 0.0000 = 1.0014 + ------------------------------------------------------------- + 1A -> 6A = -0.408275 + 1A -> 7A = -0.574357 + 1B -> 6B = 0.655354 + 1B -> 7B = 0.259009 + + ------------------------------------------------------------- + Excitation n. 9: 16.391423 eV f = 0.7173 = 0.9990 + ------------------------------------------------------------- + 1A -> 7A = -0.703350 + 1B -> 6B = -0.351984 + 1B -> 7B = -0.610090 + + ------------------------------------------------------------- + Excitation n. 10: 16.391423 eV f = 0.7173 = 0.9990 + ------------------------------------------------------------- + 1A -> 6A = 0.703350 + 1B -> 6B = 0.610090 + 1B -> 7B = -0.351984 + + ------------------------------------------------------------- + Excitation n. 11: 19.937892 eV f = 0.0361 = 0.8687 + ------------------------------------------------------------- + 1A -> 4A = -0.571469 + 1A -> 5A = -0.399751 + 1A -> 10A = -0.110271 + 1B -> 4B = 0.571469 + 1B -> 5B = 0.399751 + 1B -> 10B = -0.110271 + + ------------------------------------------------------------- + Excitation n. 12: 19.957612 eV f = 0.0000 = 0.8705 + ------------------------------------------------------------- + 1A -> 4A = -0.563232 + 1A -> 5A = -0.409363 + 1A -> 10A = -0.117003 + 1B -> 4B = -0.563232 + 1B -> 5B = -0.409363 + 1B -> 10B = 0.117003 + + ------------------------------------------------------------- + Excitation n. 13: 24.417872 eV f = 0.0001 = 1.0009 + ------------------------------------------------------------- + 1A -> 8A = -0.682450 + 1A -> 9A = -0.177799 + 1B -> 8B = -0.704385 + + ------------------------------------------------------------- + Excitation n. 14: 24.417872 eV f = 0.0001 = 1.0009 + ------------------------------------------------------------- + 1A -> 8A = -0.177799 + 1A -> 9A = 0.682450 + 1B -> 9B = 0.704385 + + ------------------------------------------------------------- + Excitation n. 15: 24.419572 eV f = 0.0000 = 0.9986 + ------------------------------------------------------------- + 1A -> 8A = 0.676715 + 1A -> 9A = 0.199728 + 1B -> 8B = -0.705474 + + ------------------------------------------------------------- + Excitation n. 16: 24.419572 eV f = 0.0000 = 0.9986 + ------------------------------------------------------------- + 1A -> 8A = 0.199728 + 1A -> 9A = -0.676715 + 1B -> 9B = 0.705474 + + ------------------------------------------------------------- + Excitation n. 17: 24.637181 eV f = 0.0000 = 1.0061 + ------------------------------------------------------------- + 1A -> 5A = -0.244888 + 1A -> 10A = 0.658652 + 1B -> 5B = -0.244888 + 1B -> 10B = -0.658652 + + ------------------------------------------------------------- + Excitation n. 18: 24.664174 eV f = 0.0042 = 0.9825 + ------------------------------------------------------------- + 1A -> 5A = -0.240301 + 1A -> 10A = 0.660303 + 1B -> 5B = 0.240301 + 1B -> 10B = 0.660303 + + ------------------------------------------------------------- + Excitation n. 19: 33.433284 eV f = 0.0001 = 1.0002 + ------------------------------------------------------------- + 1A -> 11A = 0.702647 + 1B -> 11B = 0.702646 + + ------------------------------------------------------------- + Excitation n. 20: 33.433286 eV f = 0.0000 = 1.0001 + ------------------------------------------------------------- + 1A -> 11A = -0.702639 + 1B -> 11B = 0.702640 + +Thomas-Reiche-Kuhn sum rule = 2.132808 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.809 seconds + diff --git a/output/H2/CIS/h2_cis_quack_62.out b/output/H2/CIS/h2_cis_quack_62.out new file mode 100644 index 0000000..215a531 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_62.out @@ -0,0 +1,2594 @@ +207 significant shell pairs computed in 0.000098 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.750220 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 6.7085277454 + + ------------------ + Nuclear repulsion energy = 0.1490640030 + ------------------ + + 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 = 0.833 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7888824869 | -0.3911760916 | 1.000000 | + | 2 | -0.8679709586 | -0.4145349926 | 0.091155 | + | 3 | -0.9658860238 | -0.5334110297 | 0.067592 | + | 4 | -0.9954774478 | -0.5926664824 | 0.022871 | + | 5 | -0.9993697021 | -0.6126176470 | 0.007660 | + | 6 | -0.9998433822 | -0.6200481400 | 0.003136 | + | 7 | -0.9999055918 | -0.6229631819 | 0.001266 | + | 8 | -0.9999143687 | -0.6241203070 | 0.000507 | + | 9 | -0.9999156648 | -0.6245800116 | 0.000203 | + | 10 | -0.9999158610 | -0.6247623929 | 0.000081 | + | 11 | -0.9999158911 | -0.6248346403 | 0.000032 | + | 12 | -0.9999158958 | -0.6248632244 | 0.000013 | + | 13 | -0.9999158965 | -0.6248745227 | 0.000005 | + | 14 | -0.9999158966 | -0.6248789855 | 0.000002 | + | 15 | -0.9999158966 | -0.6248807474 | 0.000001 | + | 16 | -0.9999158966 | -0.6248814427 | 0.000000 | + | 17 | -0.9999158966 | -0.6248817171 | 0.000000 | + | 18 | -0.9999158966 | -0.6248818253 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2980856472 au + One-electron a energy: -0.6490428236 au + One-electron b energy: -0.6490428236 au + Kinetic energy: 0.9996134226 au + Kinetic a energy: 0.4998067113 au + Kinetic b energy: 0.4998067113 au + Potential energy: -2.2976990698 au + Potential a energy: -1.1488495349 au + Potential b energy: -1.1488495349 au + ------------------------------------------------- + Two-electron energy: 0.1491057475 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1491057475 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7739875728 au + Hartree aa energy: 0.3124409127 au + Hartree ab energy: 0.1491057475 au + Hartree bb energy: 0.3124409127 au + Exchange energy: -0.6248818253 au + Exchange a energy: -0.3124409127 au + Exchange b energy: -0.3124409127 au + ------------------------------------------------- + Electronic energy: -1.1489798996 au + Nuclear repulsion: 0.1490640030 au + UHF energy: -0.9999158966 au + ------------------------------------------------- + UHF HOMO a energy: -13.603981 eV + UHF LUMO a energy: 1.253844 eV + UHF HOMOa-LUMOa gap: 14.857825 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603981 eV + UHF LUMO b energy: 1.253844 eV + UHF HOMOb-LUMOb gap : 14.857825 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235165 + (exact) : 0.000000 + : 0.998991 + ------------------------------------------------- + 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 -1.01077663 0.04790648 0.05807068 0.06051486 0.02088034 + 2 0.00496053 -0.00538515 0.23470092 0.05744969 -0.00087417 + 3 0.00764737 0.10060827 -2.53411378 -0.49710783 -0.11974799 + 4 0.00268532 -0.06032190 1.97852474 0.41178069 0.05857763 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00001422 -0.01754840 -0.00669136 -0.17053441 -0.64357100 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00005308 0.06213502 0.02404368 0.61411237 2.32528050 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000356 -0.03808392 -0.01268784 -0.35068318 -1.27161893 + 14 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spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993707 + 2 0.04607793 + 3 0.24613559 + 4 0.35124755 + 5 0.47121947 + 6 0.47797374 + 7 0.47797374 + 8 0.54501773 + 9 0.54501773 + 10 0.58941467 + 11 1.12864805 + 12 1.22291169 + 13 1.79638246 + 14 1.82472387 + 15 1.82472387 + 16 1.89528536 + 17 1.89528536 + 18 1.95641874 + 19 2.06813424 + 20 2.06813424 + 21 2.06816367 + 22 2.06816367 + 23 2.07502391 + 24 2.11291439 + 25 2.11291439 + 26 2.11292593 + 27 2.11292593 + 28 2.11877090 + 29 3.05729370 + 30 3.13524408 + 31 4.39746321 + 32 4.42960640 + 33 4.42960640 + 34 4.48030319 + 35 4.48030319 + 36 4.55388785 + 37 6.05499430 + 38 6.05499430 + 39 6.05499545 + 40 6.05499545 + 41 6.05499584 + 42 6.05499584 + 43 6.05511101 + 44 6.08669532 + 45 6.08669532 + 46 6.08669562 + 47 6.08669562 + 48 6.08669603 + 49 6.08669603 + 50 6.08680813 + 51 8.12082873 + 52 8.12082873 + 53 8.12083212 + 54 8.12083212 + 55 8.12263599 + 56 8.16496819 + 57 8.16496819 + 58 8.16497040 + 59 8.16497040 + 60 8.16678858 + 61 9.64015522 + 62 9.68938614 + 63 9.69984185 + 64 9.69984185 + 65 9.70256586 + 66 9.74358317 + 67 9.74358317 + 68 9.77566733 + 69 22.32924836 + 70 22.54942608 + + Total CPU time for UHF = 1.418 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.570 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.389020 | 10.585784 | + | 2 | 0.389299 | 10.593378 | + | 3 | 0.475434 | 12.937218 | + | 4 | 0.476658 | 12.970512 | + | 5 | 0.585340 | 15.927907 | + | 6 | 0.595925 | 16.215940 | + | 7 | 0.596289 | 16.225863 | + | 8 | 0.596289 | 16.225863 | + | 9 | 0.602259 | 16.388310 | + | 10 | 0.602259 | 16.388310 | + | 11 | 0.734088 | 19.975554 | + | 12 | 0.734732 | 19.993085 | + | 13 | 0.899301 | 24.471234 | + | 14 | 0.899301 | 24.471234 | + | 15 | 0.899350 | 24.472563 | + | 16 | 0.899350 | 24.472563 | + | 17 | 0.904912 | 24.623914 | + | 18 | 0.905752 | 24.646773 | + | 19 | 1.228937 | 33.441075 | + | 20 | 1.228946 | 33.441331 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.411780 0.169563 0.044007 + 3 -0.000000 -0.000000 0.224868 0.050566 0.016027 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 0.000000 -1.239643 1.536714 0.599667 + 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 -0.948515 0.941431 -0.000000 1.785972 0.717079 + 10 0.941431 0.948515 0.000000 1.785972 0.717079 + 11 -0.000000 -0.000000 -0.274065 0.075112 0.036759 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.008690 -0.012045 0.000000 0.000221 0.000132 + 14 -0.012045 0.008690 0.000000 0.000221 0.000132 + 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 0.069318 0.004805 0.002901 + 19 -0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 0.008850 0.000078 0.000064 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.585784 eV f = 0.0000 = 0.2963 + ------------------------------------------------------------- + 1A -> 2A = 0.686383 + 1A -> 3A = -0.158037 + 1B -> 2B = -0.686383 + 1B -> 3B = 0.158037 + + ------------------------------------------------------------- + Excitation n. 2: 10.593378 eV f = 0.0440 = 0.3102 + ------------------------------------------------------------- + 1A -> 2A = 0.688219 + 1A -> 3A = -0.143880 + 1B -> 2B = 0.688219 + 1B -> 3B = -0.143880 + + ------------------------------------------------------------- + Excitation n. 3: 12.937218 eV f = 0.0160 = 0.9284 + ------------------------------------------------------------- + 1A -> 2A = 0.136725 + 1A -> 3A = 0.685873 + 1B -> 2B = 0.136725 + 1B -> 3B = 0.685873 + + ------------------------------------------------------------- + Excitation n. 4: 12.970512 eV f = 0.0000 = 0.9275 + ------------------------------------------------------------- + 1A -> 2A = -0.153261 + 1A -> 3A = -0.683335 + 1B -> 2B = 0.153261 + 1B -> 3B = 0.683335 + + ------------------------------------------------------------- + Excitation n. 5: 15.927907 eV f = 0.5997 = 0.9244 + ------------------------------------------------------------- + 1A -> 4A = -0.410274 + 1A -> 5A = -0.522875 + 1A -> 10A = -0.218398 + 1B -> 4B = 0.410274 + 1B -> 5B = 0.522875 + 1B -> 10B = -0.218398 + + ------------------------------------------------------------- + Excitation n. 6: 16.215940 eV f = 0.0000 = 0.9187 + ------------------------------------------------------------- + 1A -> 4A = -0.421126 + 1A -> 5A = -0.516545 + 1A -> 10A = -0.219762 + 1B -> 4B = -0.421126 + 1B -> 5B = -0.516545 + 1B -> 10B = 0.219762 + + ------------------------------------------------------------- + Excitation n. 7: 16.225863 eV f = 0.0000 = 1.0012 + ------------------------------------------------------------- + 1A -> 6A = -0.514903 + 1A -> 7A = 0.481617 + 1B -> 6B = -0.491736 + 1B -> 7B = 0.505249 + + ------------------------------------------------------------- + Excitation n. 8: 16.225863 eV f = 0.0000 = 1.0012 + ------------------------------------------------------------- + 1A -> 6A = -0.481617 + 1A -> 7A = -0.514903 + 1B -> 6B = 0.505249 + 1B -> 7B = 0.491736 + + ------------------------------------------------------------- + Excitation n. 9: 16.388310 eV f = 0.7171 = 0.9992 + ------------------------------------------------------------- + 1A -> 6A = 0.546080 + 1A -> 7A = -0.445536 + 1B -> 6B = -0.456280 + 1B -> 7B = 0.537135 + + ------------------------------------------------------------- + Excitation n. 10: 16.388310 eV f = 0.7171 = 0.9992 + ------------------------------------------------------------- + 1A -> 6A = -0.445536 + 1A -> 7A = -0.546080 + 1B -> 6B = -0.537135 + 1B -> 7B = -0.456280 + + ------------------------------------------------------------- + Excitation n. 11: 19.975554 eV f = 0.0368 = 0.8653 + ------------------------------------------------------------- + 1A -> 4A = 0.572402 + 1A -> 5A = -0.397526 + 1A -> 10A = -0.113485 + 1B -> 4B = -0.572402 + 1B -> 5B = 0.397526 + 1B -> 10B = -0.113485 + + ------------------------------------------------------------- + Excitation n. 12: 19.993085 eV f = 0.0000 = 0.8677 + ------------------------------------------------------------- + 1A -> 4A = 0.564770 + 1A -> 5A = -0.406371 + 1A -> 10A = -0.119923 + 1B -> 4B = 0.564770 + 1B -> 5B = -0.406371 + 1B -> 10B = 0.119923 + + ------------------------------------------------------------- + Excitation n. 13: 24.471234 eV f = 0.0001 = 1.0007 + ------------------------------------------------------------- + 1A -> 8A = -0.647301 + 1A -> 9A = -0.281005 + 1B -> 8B = -0.360424 + 1B -> 9B = -0.606676 + + ------------------------------------------------------------- + Excitation n. 14: 24.471234 eV f = 0.0001 = 1.0007 + ------------------------------------------------------------- + 1A -> 8A = 0.281005 + 1A -> 9A = -0.647301 + 1B -> 8B = -0.606676 + 1B -> 9B = 0.360424 + + ------------------------------------------------------------- + Excitation n. 15: 24.472563 eV f = 0.0000 = 0.9989 + ------------------------------------------------------------- + 1A -> 8A = -0.667168 + 1A -> 9A = 0.230729 + 1B -> 8B = -0.144714 + 1B -> 9B = 0.690946 + + ------------------------------------------------------------- + Excitation n. 16: 24.472563 eV f = 0.0000 = 0.9989 + ------------------------------------------------------------- + 1A -> 8A = -0.230729 + 1A -> 9A = -0.667168 + 1B -> 8B = 0.690946 + 1B -> 9B = 0.144714 + + ------------------------------------------------------------- + Excitation n. 17: 24.623914 eV f = 0.0000 = 1.0046 + ------------------------------------------------------------- + 1A -> 5A = 0.244750 + 1A -> 10A = -0.658870 + 1B -> 5B = 0.244750 + 1B -> 10B = 0.658870 + + ------------------------------------------------------------- + Excitation n. 18: 24.646773 eV f = 0.0029 = 0.9848 + ------------------------------------------------------------- + 1A -> 5A = -0.240119 + 1A -> 10A = 0.660526 + 1B -> 5B = 0.240119 + 1B -> 10B = 0.660526 + + ------------------------------------------------------------- + Excitation n. 19: 33.441075 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 11A = 0.702471 + 1B -> 11B = 0.702471 + + ------------------------------------------------------------- + Excitation n. 20: 33.441331 eV f = 0.0001 = 1.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.702460 + 1B -> 11B = 0.702460 + +Thomas-Reiche-Kuhn sum rule = 2.133848 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.828 seconds + diff --git a/output/H2/CIS/h2_cis_quack_63.out b/output/H2/CIS/h2_cis_quack_63.out new file mode 100644 index 0000000..5434699 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_63.out @@ -0,0 +1,2592 @@ +207 significant shell pairs computed in 0.000094 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.716074 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 6.8030140516 + + ------------------ + Nuclear repulsion energy = 0.1469936696 + ------------------ + + 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 = 0.755 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7868361071 | -0.3903191084 | 1.000000 | + | 2 | -0.8681427013 | -0.4155907767 | 0.092477 | + | 3 | -0.9673392522 | -0.5359979571 | 0.066487 | + | 4 | -0.9957893139 | -0.5937791187 | 0.021903 | + | 5 | -0.9994110109 | -0.6130572922 | 0.007447 | + | 6 | -0.9998459992 | -0.6202362031 | 0.003038 | + | 7 | -0.9999029049 | -0.6230506250 | 0.001224 | + | 8 | -0.9999109315 | -0.6241664730 | 0.000490 | + | 9 | -0.9999121174 | -0.6246092210 | 0.000195 | + | 10 | -0.9999122970 | -0.6247846688 | 0.000078 | + | 11 | -0.9999123246 | -0.6248540955 | 0.000031 | + | 12 | -0.9999123288 | -0.6248815369 | 0.000012 | + | 13 | -0.9999123295 | -0.6248923740 | 0.000005 | + | 14 | -0.9999123296 | -0.6248966510 | 0.000002 | + | 15 | -0.9999123296 | -0.6248983382 | 0.000001 | + | 16 | -0.9999123296 | -0.6248990035 | 0.000000 | + | 17 | -0.9999123296 | -0.6248992658 | 0.000000 | + | 18 | -0.9999123296 | -0.6248993693 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2939367506 au + One-electron a energy: -0.6469683753 au + One-electron b energy: -0.6469683753 au + Kinetic energy: 0.9996503068 au + Kinetic a energy: 0.4998251534 au + Kinetic b energy: 0.4998251534 au + Potential energy: -2.2935870574 au + Potential a energy: -1.1467935287 au + Potential b energy: -1.1467935287 au + ------------------------------------------------- + Two-electron energy: 0.1470307514 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1470307514 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7719301206 au + Hartree aa energy: 0.3124496846 au + Hartree ab energy: 0.1470307514 au + Hartree bb energy: 0.3124496846 au + Exchange energy: -0.6248993693 au + Exchange a energy: -0.3124496846 au + Exchange b energy: -0.3124496846 au + ------------------------------------------------- + Electronic energy: -1.1469059992 au + Nuclear repulsion: 0.1469936696 au + UHF energy: -0.9999123296 au + ------------------------------------------------- + UHF HOMO a energy: -13.603996 eV + UHF LUMO a energy: 1.250811 eV + UHF HOMOa-LUMOa gap: 14.854807 eV + ------------------------------------------------- + UHF HOMO b energy: -13.603996 eV + UHF LUMO b energy: 1.250811 eV + UHF HOMOb-LUMOb gap : 14.854807 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235291 + (exact) : 0.000000 + : 0.999132 + ------------------------------------------------- + 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 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775 + 2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328 + 3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568 + 4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722 + 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.00000000 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+ UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993762 + 2 0.04596646 + 3 0.24542173 + 4 0.35101914 + 5 0.47444395 + 6 0.47806923 + 7 0.47806923 + 8 0.54493145 + 9 0.54493145 + 10 0.58405195 + 11 1.12855584 + 12 1.22279122 + 13 1.80046901 + 14 1.82492113 + 15 1.82492113 + 16 1.89507823 + 17 1.89507823 + 18 1.95044354 + 19 2.06813718 + 20 2.06813718 + 21 2.06815632 + 22 2.06815632 + 23 2.07366492 + 24 2.11291889 + 25 2.11291889 + 26 2.11292520 + 27 2.11292520 + 28 2.11756229 + 29 3.05789939 + 30 3.13483403 + 31 4.40043747 + 32 4.42987831 + 33 4.42987831 + 34 4.47999243 + 35 4.47999243 + 36 4.54615071 + 37 6.05499949 + 38 6.05499949 + 39 6.05500062 + 40 6.05500062 + 41 6.05500099 + 42 6.05500099 + 43 6.05510353 + 44 6.08670153 + 45 6.08670153 + 46 6.08670205 + 47 6.08670205 + 48 6.08670233 + 49 6.08670233 + 50 6.08680231 + 51 8.12083571 + 52 8.12083571 + 53 8.12083818 + 54 8.12083818 + 55 8.12243771 + 56 8.16497665 + 57 8.16497665 + 58 8.16497814 + 59 8.16497814 + 60 8.16657550 + 61 9.64027871 + 62 9.68964321 + 63 9.69991964 + 64 9.69991964 + 65 9.70282129 + 66 9.74349689 + 67 9.74349689 + 68 9.77264871 + 69 22.34849305 + 70 22.52908062 + + Total CPU time for UHF = 1.419 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.516 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.390956 | 10.638451 | + | 2 | 0.391208 | 10.645312 | + | 3 | 0.475084 | 12.927687 | + | 4 | 0.476198 | 12.957997 | + | 5 | 0.585803 | 15.940520 | + | 6 | 0.596009 | 16.218233 | + | 7 | 0.596433 | 16.229780 | + | 8 | 0.596433 | 16.229780 | + | 9 | 0.602148 | 16.385291 | + | 10 | 0.602148 | 16.385291 | + | 11 | 0.735226 | 20.006520 | + | 12 | 0.735789 | 20.021848 | + | 13 | 0.901215 | 24.523304 | + | 14 | 0.901215 | 24.523304 | + | 15 | 0.901253 | 24.524337 | + | 16 | 0.901253 | 24.524337 | + | 17 | 0.904699 | 24.618121 | + | 18 | 0.905404 | 24.637291 | + | 19 | 1.229093 | 33.445324 | + | 20 | 1.229107 | 33.445714 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.395544 0.156455 0.040804 + 3 -0.000000 -0.000000 0.211721 0.044826 0.014197 + 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 -0.000000 -1.246604 1.554021 0.606900 + 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 1.325881 -0.166911 -0.000000 1.785820 0.716886 + 10 -0.166911 -1.325881 -0.000000 1.785820 0.716886 + 11 -0.000000 0.000000 -0.274302 0.075241 0.036880 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.014939 -0.000584 -0.000000 0.000224 0.000134 + 14 0.000584 0.014939 -0.000000 0.000224 0.000134 + 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 0.055837 0.003118 0.001882 + 19 0.000000 0.000000 -0.000000 0.000000 0.000000 + 20 -0.000000 -0.000000 -0.009484 0.000090 0.000074 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.638451 eV f = 0.0000 = 0.2998 + ------------------------------------------------------------- + 1A -> 2A = 0.685821 + 1A -> 3A = 0.161330 + 1B -> 2B = -0.685821 + 1B -> 3B = 0.161330 + + ------------------------------------------------------------- + Excitation n. 2: 10.645312 eV f = 0.0408 = 0.3130 + ------------------------------------------------------------- + 1A -> 2A = -0.687626 + 1A -> 3A = -0.148242 + 1B -> 2B = -0.687626 + 1B -> 3B = 0.148242 + + ------------------------------------------------------------- + Excitation n. 3: 12.927687 eV f = 0.0142 = 0.9242 + ------------------------------------------------------------- + 1A -> 2A = 0.141753 + 1A -> 3A = -0.684971 + 1B -> 2B = 0.141753 + 1B -> 3B = 0.684971 + + ------------------------------------------------------------- + Excitation n. 4: 12.957997 eV f = 0.0000 = 0.9232 + ------------------------------------------------------------- + 1A -> 2A = -0.156972 + 1A -> 3A = 0.682491 + 1B -> 2B = 0.156972 + 1B -> 3B = 0.682491 + + ------------------------------------------------------------- + Excitation n. 5: 15.940520 eV f = 0.6069 = 0.9272 + ------------------------------------------------------------- + 1A -> 4A = -0.407735 + 1A -> 5A = -0.527167 + 1A -> 10A = 0.214402 + 1B -> 4B = 0.407735 + 1B -> 5B = 0.527167 + 1B -> 10B = 0.214402 + + ------------------------------------------------------------- + Excitation n. 6: 16.218233 eV f = 0.0000 = 0.9233 + ------------------------------------------------------------- + 1A -> 4A = -0.417827 + 1A -> 5A = -0.521211 + 1A -> 10A = 0.215861 + 1B -> 4B = -0.417827 + 1B -> 5B = -0.521211 + 1B -> 10B = -0.215861 + + ------------------------------------------------------------- + Excitation n. 7: 16.229780 eV f = 0.0000 = 1.0009 + ------------------------------------------------------------- + 1A -> 6A = 0.700055 + 1B -> 6B = 0.687198 + 1B -> 7B = 0.158856 + + ------------------------------------------------------------- + Excitation n. 8: 16.229780 eV f = 0.0000 = 1.0009 + ------------------------------------------------------------- + 1A -> 7A = -0.700055 + 1B -> 6B = 0.158856 + 1B -> 7B = -0.687198 + + ------------------------------------------------------------- + Excitation n. 9: 16.385291 eV f = 0.7169 = 0.9994 + ------------------------------------------------------------- + 1A -> 6A = 0.695155 + 1A -> 7A = -0.118068 + 1B -> 6B = -0.693567 + 1B -> 7B = -0.127063 + + ------------------------------------------------------------- + Excitation n. 10: 16.385291 eV f = 0.7169 = 0.9994 + ------------------------------------------------------------- + 1A -> 6A = -0.118068 + 1A -> 7A = -0.695155 + 1B -> 6B = -0.127063 + 1B -> 7B = 0.693567 + + ------------------------------------------------------------- + Excitation n. 11: 20.006520 eV f = 0.0369 = 0.8619 + ------------------------------------------------------------- + 1A -> 4A = 0.574348 + 1A -> 5A = -0.394227 + 1A -> 10A = 0.114948 + 1B -> 4B = -0.574348 + 1B -> 5B = 0.394227 + 1B -> 10B = 0.114948 + + ------------------------------------------------------------- + Excitation n. 12: 20.021848 eV f = 0.0000 = 0.8648 + ------------------------------------------------------------- + 1A -> 4A = -0.567319 + 1A -> 5A = 0.402386 + 1A -> 10A = -0.121030 + 1B -> 4B = -0.567319 + 1B -> 5B = 0.402386 + 1B -> 10B = 0.121030 + + ------------------------------------------------------------- + Excitation n. 13: 24.523304 eV f = 0.0001 = 1.0006 + ------------------------------------------------------------- + 1A -> 8A = 0.271491 + 1A -> 9A = 0.651718 + 1B -> 8B = 0.537766 + 1B -> 9B = -0.457440 + + ------------------------------------------------------------- + Excitation n. 14: 24.523304 eV f = 0.0001 = 1.0006 + ------------------------------------------------------------- + 1A -> 8A = -0.651718 + 1A -> 9A = 0.271491 + 1B -> 8B = 0.457440 + 1B -> 9B = 0.537766 + + ------------------------------------------------------------- + Excitation n. 15: 24.524337 eV f = 0.0000 = 0.9991 + ------------------------------------------------------------- + 1A -> 8A = -0.566219 + 1A -> 9A = -0.422073 + 1B -> 8B = 0.229128 + 1B -> 9B = -0.668020 + + ------------------------------------------------------------- + Excitation n. 16: 24.524337 eV f = 0.0000 = 0.9991 + ------------------------------------------------------------- + 1A -> 8A = 0.422073 + 1A -> 9A = -0.566219 + 1B -> 8B = 0.668020 + 1B -> 9B = 0.229128 + + ------------------------------------------------------------- + Excitation n. 17: 24.618121 eV f = 0.0000 = 1.0033 + ------------------------------------------------------------- + 1A -> 5A = 0.242539 + 1A -> 10A = 0.659839 + 1B -> 5B = 0.242539 + 1B -> 10B = -0.659839 + + ------------------------------------------------------------- + Excitation n. 18: 24.637291 eV f = 0.0019 = 0.9869 + ------------------------------------------------------------- + 1A -> 5A = -0.237918 + 1A -> 10A = -0.661467 + 1B -> 5B = 0.237918 + 1B -> 10B = -0.661467 + + ------------------------------------------------------------- + Excitation n. 19: 33.445324 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 11A = 0.702292 + 1B -> 11B = -0.702292 + + ------------------------------------------------------------- + Excitation n. 20: 33.445714 eV f = 0.0001 = 0.9999 + ------------------------------------------------------------- + 1A -> 11A = -0.702271 + 1B -> 11B = -0.702271 + +Thomas-Reiche-Kuhn sum rule = 2.134778 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.697 seconds + diff --git a/output/H2/CIS/h2_cis_quack_64.out b/output/H2/CIS/h2_cis_quack_64.out new file mode 100644 index 0000000..d88bc51 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_64.out @@ -0,0 +1,2586 @@ +207 significant shell pairs computed in 0.000098 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.677027 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 6.8975003579 + + ------------------ + Nuclear repulsion energy = 0.1449800577 + ------------------ + + 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 = 0.748 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7848682524 | -0.3895045336 | 1.000000 | + | 2 | -0.8683887837 | -0.4166953278 | 0.093750 | + | 3 | -0.9687306633 | -0.5384738659 | 0.065363 | + | 4 | -0.9960733244 | -0.5948125749 | 0.020983 | + | 5 | -0.9994478753 | -0.6134623170 | 0.007247 | + | 6 | -0.9998484046 | -0.6204083294 | 0.002948 | + | 7 | -0.9999006516 | -0.6231298945 | 0.001185 | + | 8 | -0.9999080243 | -0.6242077625 | 0.000474 | + | 9 | -0.9999091145 | -0.6246349554 | 0.000188 | + | 10 | -0.9999092797 | -0.6248040615 | 0.000075 | + | 11 | -0.9999093051 | -0.6248709154 | 0.000030 | + | 12 | -0.9999093090 | -0.6248973172 | 0.000012 | + | 13 | -0.9999093096 | -0.6249077356 | 0.000005 | + | 14 | -0.9999093097 | -0.6249118443 | 0.000002 | + | 15 | -0.9999093097 | -0.6249134640 | 0.000001 | + | 16 | -0.9999093097 | -0.6249141024 | 0.000000 | + | 17 | -0.9999093097 | -0.6249143539 | 0.000000 | + | 18 | -0.9999093097 | -0.6249144530 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2899025894 au + One-electron a energy: -0.6449512947 au + One-electron b energy: -0.6449512947 au + Kinetic energy: 0.9996820047 au + Kinetic a energy: 0.4998410023 au + Kinetic b energy: 0.4998410023 au + Potential energy: -2.2895845941 au + Potential a energy: -1.1447922970 au + Potential b energy: -1.1447922970 au + ------------------------------------------------- + Two-electron energy: 0.1450132220 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1450132220 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7699276750 au + Hartree aa energy: 0.3124572265 au + Hartree ab energy: 0.1450132220 au + Hartree bb energy: 0.3124572265 au + Exchange energy: -0.6249144530 au + Exchange a energy: -0.3124572265 au + Exchange b energy: -0.3124572265 au + ------------------------------------------------- + Electronic energy: -1.1448893674 au + Nuclear repulsion: 0.1449800577 au + UHF energy: -0.9999093097 au + ------------------------------------------------- + UHF HOMO a energy: -13.604008 eV + UHF LUMO a energy: 1.248067 eV + UHF HOMOa-LUMOa gap: 14.852074 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604008 eV + UHF LUMO b energy: 1.248067 eV + UHF HOMOb-LUMOb gap : 14.852074 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235400 + (exact) : 0.000000 + : 0.999253 + 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9.76974514 + 69 22.36511822 + 70 22.51067405 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993807 + 2 0.04586560 + 3 0.24473316 + 4 0.35089494 + 5 0.47726975 + 6 0.47814289 + 7 0.47814289 + 8 0.54486606 + 9 0.54486606 + 10 0.57909515 + 11 1.12836801 + 12 1.22256943 + 13 1.80455577 + 14 1.82507595 + 15 1.82507595 + 16 1.89491583 + 17 1.89491583 + 18 1.94439791 + 19 2.06813975 + 20 2.06813975 + 21 2.06815217 + 22 2.06815217 + 23 2.07260481 + 24 2.11292280 + 25 2.11292280 + 26 2.11292599 + 27 2.11292599 + 28 2.11666759 + 29 3.05825492 + 30 3.13453333 + 31 4.40381394 + 32 4.43009698 + 33 4.43009698 + 34 4.47974561 + 35 4.47974561 + 36 4.53864979 + 37 6.05500402 + 38 6.05500402 + 39 6.05500513 + 40 6.05500513 + 41 6.05500550 + 42 6.05500550 + 43 6.05509725 + 44 6.08670693 + 45 6.08670693 + 46 6.08670765 + 47 6.08670765 + 48 6.08670779 + 49 6.08670779 + 50 6.08679740 + 51 8.12084177 + 52 8.12084177 + 53 8.12084365 + 54 8.12084365 + 55 8.12225889 + 56 8.16498398 + 57 8.16498398 + 58 8.16498505 + 59 8.16498505 + 60 8.16638911 + 61 9.64014314 + 62 9.68944214 + 63 9.69998253 + 64 9.69998253 + 65 9.70388278 + 66 9.74342942 + 67 9.74342942 + 68 9.76974514 + 69 22.36511822 + 70 22.51067405 + + Total CPU time for UHF = 1.427 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.564 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.392870 | 10.690535 | + | 2 | 0.393100 | 10.696788 | + | 3 | 0.474719 | 12.917766 | + | 4 | 0.475735 | 12.945395 | + | 5 | 0.586289 | 15.953729 | + | 6 | 0.596138 | 16.221732 | + | 7 | 0.596566 | 16.233377 | + | 8 | 0.596566 | 16.233377 | + | 9 | 0.602041 | 16.382375 | + | 10 | 0.602041 | 16.382375 | + | 11 | 0.736143 | 20.031475 | + | 12 | 0.736627 | 20.044654 | + | 13 | 0.903082 | 24.574108 | + | 14 | 0.903082 | 24.574108 | + | 15 | 0.903111 | 24.574906 | + | 16 | 0.903111 | 24.574906 | + | 17 | 0.904737 | 24.619139 | + | 18 | 0.905322 | 24.635060 | + | 19 | 1.229123 | 33.446140 | + | 20 | 1.229139 | 33.446571 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.379616 0.144108 0.037766 + 3 0.000000 0.000000 0.199297 0.039719 0.012570 + 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 5 -0.000000 0.000000 1.253273 1.570693 0.613920 + 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 0.749543 -1.106291 0.000000 1.785693 0.716707 + 10 1.106291 0.749543 -0.000000 1.785693 0.716707 + 11 -0.000000 -0.000000 -0.272543 0.074280 0.036454 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.014849 -0.001095 -0.000000 0.000222 0.000133 + 14 -0.001095 -0.014849 -0.000000 0.000222 0.000133 + 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 -0.043270 0.001872 0.001130 + 19 0.000000 -0.000000 0.000000 0.000000 0.000000 + 20 -0.000000 0.000000 0.009989 0.000100 0.000082 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.690535 eV f = 0.0000 = 0.3033 + ------------------------------------------------------------- + 1A -> 2A = 0.685248 + 1A -> 3A = 0.164519 + 1B -> 2B = -0.685248 + 1B -> 3B = -0.164519 + + ------------------------------------------------------------- + Excitation n. 2: 10.696788 eV f = 0.0378 = 0.3155 + ------------------------------------------------------------- + 1A -> 2A = -0.687017 + 1A -> 3A = -0.152414 + 1B -> 2B = -0.687017 + 1B -> 3B = -0.152414 + + ------------------------------------------------------------- + Excitation n. 3: 12.917766 eV f = 0.0126 = 0.9202 + ------------------------------------------------------------- + 1A -> 2A = 0.146556 + 1A -> 3A = -0.684052 + 1B -> 2B = 0.146556 + 1B -> 3B = -0.684052 + + ------------------------------------------------------------- + Excitation n. 4: 12.945395 eV f = 0.0000 = 0.9191 + ------------------------------------------------------------- + 1A -> 2A = -0.160572 + 1A -> 3A = 0.681640 + 1B -> 2B = 0.160572 + 1B -> 3B = -0.681640 + + ------------------------------------------------------------- + Excitation n. 5: 15.953729 eV f = 0.6139 = 0.9304 + ------------------------------------------------------------- + 1A -> 4A = 0.403809 + 1A -> 5A = 0.532967 + 1A -> 10A = -0.208940 + 1B -> 4B = 0.403809 + 1B -> 5B = -0.532967 + 1B -> 10B = -0.208940 + + ------------------------------------------------------------- + Excitation n. 6: 16.221732 eV f = 0.0000 = 0.9280 + ------------------------------------------------------------- + 1A -> 4A = 0.413178 + 1A -> 5A = 0.527416 + 1A -> 10A = -0.210504 + 1B -> 4B = -0.413178 + 1B -> 5B = 0.527416 + 1B -> 10B = 0.210504 + + ------------------------------------------------------------- + Excitation n. 7: 16.233377 eV f = 0.0000 = 1.0007 + ------------------------------------------------------------- + 1A -> 6A = 0.618008 + 1A -> 7A = -0.340366 + 1B -> 6B = -0.409192 + 1B -> 7B = 0.574756 + + ------------------------------------------------------------- + Excitation n. 8: 16.233377 eV f = 0.0000 = 1.0007 + ------------------------------------------------------------- + 1A -> 6A = -0.340366 + 1A -> 7A = -0.618008 + 1B -> 6B = -0.574756 + 1B -> 7B = -0.409192 + + ------------------------------------------------------------- + Excitation n. 9: 16.382375 eV f = 0.7167 = 0.9995 + ------------------------------------------------------------- + 1A -> 6A = 0.485927 + 1A -> 7A = 0.511297 + 1B -> 6B = -0.452011 + 1B -> 7B = -0.541513 + + ------------------------------------------------------------- + Excitation n. 10: 16.382375 eV f = 0.7167 = 0.9995 + ------------------------------------------------------------- + 1A -> 6A = 0.511297 + 1A -> 7A = -0.485927 + 1B -> 6B = 0.541513 + 1B -> 7B = -0.452011 + + ------------------------------------------------------------- + Excitation n. 11: 20.031475 eV f = 0.0365 = 0.8583 + ------------------------------------------------------------- + 1A -> 4A = 0.577187 + 1A -> 5A = -0.390026 + 1A -> 10A = 0.114604 + 1B -> 4B = 0.577187 + 1B -> 5B = 0.390026 + 1B -> 10B = 0.114604 + + ------------------------------------------------------------- + Excitation n. 12: 20.044654 eV f = 0.0000 = 0.8617 + ------------------------------------------------------------- + 1A -> 4A = -0.570753 + 1A -> 5A = 0.397573 + 1A -> 10A = -0.120283 + 1B -> 4B = 0.570753 + 1B -> 5B = 0.397573 + 1B -> 10B = 0.120283 + + ------------------------------------------------------------- + Excitation n. 13: 24.574108 eV f = 0.0001 = 1.0004 + ------------------------------------------------------------- + 1A -> 8A = 0.700518 + 1B -> 8B = 0.705393 + + ------------------------------------------------------------- + Excitation n. 14: 24.574108 eV f = 0.0001 = 1.0004 + ------------------------------------------------------------- + 1A -> 9A = 0.700518 + 1B -> 9B = -0.705393 + + ------------------------------------------------------------- + Excitation n. 15: 24.574906 eV f = 0.0000 = 0.9993 + ------------------------------------------------------------- + 1A -> 8A = 0.703918 + 1B -> 8B = -0.703387 + + ------------------------------------------------------------- + Excitation n. 16: 24.574906 eV f = 0.0000 = 0.9993 + ------------------------------------------------------------- + 1A -> 9A = -0.703918 + 1B -> 9B = -0.703387 + + ------------------------------------------------------------- + Excitation n. 17: 24.619139 eV f = 0.0000 = 1.0023 + ------------------------------------------------------------- + 1A -> 5A = 0.238110 + 1A -> 10A = 0.661589 + 1B -> 5B = 0.238110 + 1B -> 10B = -0.661589 + + ------------------------------------------------------------- + Excitation n. 18: 24.635060 eV f = 0.0011 = 0.9888 + ------------------------------------------------------------- + 1A -> 5A = 0.233546 + 1A -> 10A = 0.663159 + 1B -> 5B = -0.233546 + 1B -> 10B = 0.663159 + + ------------------------------------------------------------- + Excitation n. 19: 33.446140 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 11A = -0.702145 + 1B -> 11B = 0.702145 + + ------------------------------------------------------------- + Excitation n. 20: 33.446571 eV f = 0.0001 = 0.9998 + ------------------------------------------------------------- + 1A -> 11A = 0.702122 + 1B -> 11B = 0.702122 + +Thomas-Reiche-Kuhn sum rule = 2.135603 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.747 seconds + diff --git a/output/H2/CIS/h2_cis_quack_65.out b/output/H2/CIS/h2_cis_quack_65.out new file mode 100644 index 0000000..c7b951b --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_65.out @@ -0,0 +1,2594 @@ +206 significant shell pairs computed in 0.000113 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.635666 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 6.9919866642 + + ------------------ + Nuclear repulsion energy = 0.1430208677 + ------------------ + + 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 = 0.750 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7829765239 | -0.3887280840 | 1.000000 | + | 2 | -0.8687038009 | -0.4178426828 | 0.094974 | + | 3 | -0.9700604520 | -0.5408405166 | 0.064227 | + | 4 | -0.9963321432 | -0.5957732194 | 0.020111 | + | 5 | -0.9994808358 | -0.6138360277 | 0.007061 | + | 6 | -0.9998506211 | -0.6205661720 | 0.002864 | + | 7 | -0.9998987647 | -0.6232019065 | 0.001149 | + | 8 | -0.9999055652 | -0.6242447633 | 0.000458 | + | 9 | -0.9999065720 | -0.6246576573 | 0.000182 | + | 10 | -0.9999067247 | -0.6248209494 | 0.000072 | + | 11 | -0.9999067481 | -0.6248854506 | 0.000029 | + | 12 | -0.9999067517 | -0.6249109041 | 0.000011 | + | 13 | -0.9999067523 | -0.6249209412 | 0.000004 | + | 14 | -0.9999067524 | -0.6249248972 | 0.000002 | + | 15 | -0.9999067524 | -0.6249264557 | 0.000001 | + | 16 | -0.9999067524 | -0.6249270696 | 0.000000 | + | 17 | -0.9999067524 | -0.6249273113 | 0.000000 | + | 18 | -0.9999067524 | -0.6249274065 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2859783404 au + One-electron a energy: -0.6429891702 au + One-electron b energy: -0.6429891702 au + Kinetic energy: 0.9997092179 au + Kinetic a energy: 0.4998546089 au + Kinetic b energy: 0.4998546089 au + Potential energy: -2.2856875583 au + Potential a energy: -1.1428437791 au + Potential b energy: -1.1428437791 au + ------------------------------------------------- + Two-electron energy: 0.1430507202 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1430507202 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7679781268 au + Hartree aa energy: 0.3124637033 au + Hartree ab energy: 0.1430507202 au + Hartree bb energy: 0.3124637033 au + Exchange energy: -0.6249274065 au + Exchange a energy: -0.3124637033 au + Exchange b energy: -0.3124637033 au + ------------------------------------------------- + Electronic energy: -1.1429276201 au + Nuclear repulsion: 0.1430208677 au + UHF energy: -0.9999067524 au + ------------------------------------------------- + UHF HOMO a energy: -13.604018 eV + UHF LUMO a energy: 1.245603 eV + UHF HOMOa-LUMOa gap: 14.849621 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604018 eV + UHF LUMO b energy: 1.245603 eV + UHF HOMOb-LUMOb gap : 14.849621 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235494 + (exact) : 0.000000 + : 0.999358 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + 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0.00000000 0.00000000 + 45 0.00000000 0.00000000 8.09210779 -0.18592374 -0.33158700 + 46 -0.63377339 0.20774756 0.00000000 0.00000000 0.00000000 + 47 0.20774756 0.63377339 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.62341378 0.05530375 0.08087897 + 49 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -0.00003333 0.00001093 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403 + 53 0.00001093 0.00003333 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.11019017 3.32567504 -3.68516985 + 55 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021 + 59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224 + 61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000 + 62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853 + 64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000 + 67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853 + 69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49993845 + 2 0.04577507 + 3 0.24407453 + 4 0.35086998 + 5 0.47819922 + 6 0.47819922 + 7 0.47968294 + 8 0.54481703 + 9 0.54481703 + 10 0.57455610 + 11 1.12810559 + 12 1.22225615 + 13 1.80850620 + 14 1.82519597 + 15 1.82519597 + 16 1.89479032 + 17 1.89479032 + 18 1.93848299 + 19 2.06814200 + 20 2.06814200 + 21 2.06815009 + 22 2.06815009 + 23 2.07178011 + 24 2.11292618 + 25 2.11292618 + 26 2.11292760 + 27 2.11292760 + 28 2.11598943 + 29 3.05839934 + 30 3.13428713 + 31 4.40740157 + 32 4.43026983 + 33 4.43026983 + 34 4.47955276 + 35 4.47955276 + 36 4.53149876 + 37 6.05500795 + 38 6.05500795 + 39 6.05500903 + 40 6.05500903 + 41 6.05500942 + 42 6.05500942 + 43 6.05509155 + 44 6.08671161 + 45 6.08671161 + 46 6.08671249 + 47 6.08671249 + 48 6.08671251 + 49 6.08671251 + 50 6.08679286 + 51 8.12084703 + 52 8.12084703 + 53 8.12084852 + 54 8.12084852 + 55 8.12209696 + 56 8.16499032 + 57 8.16499032 + 58 8.16499115 + 59 8.16499115 + 60 8.16622385 + 61 9.63982284 + 62 9.68885574 + 63 9.70003256 + 64 9.70003256 + 65 9.70552614 + 66 9.74337760 + 67 9.74337760 + 68 9.76699751 + 69 22.37864591 + 70 22.49455892 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993845 + 2 0.04577507 + 3 0.24407453 + 4 0.35086998 + 5 0.47819922 + 6 0.47819922 + 7 0.47968294 + 8 0.54481703 + 9 0.54481703 + 10 0.57455610 + 11 1.12810559 + 12 1.22225615 + 13 1.80850620 + 14 1.82519597 + 15 1.82519597 + 16 1.89479032 + 17 1.89479032 + 18 1.93848299 + 19 2.06814200 + 20 2.06814200 + 21 2.06815009 + 22 2.06815009 + 23 2.07178011 + 24 2.11292618 + 25 2.11292618 + 26 2.11292760 + 27 2.11292760 + 28 2.11598943 + 29 3.05839934 + 30 3.13428713 + 31 4.40740157 + 32 4.43026983 + 33 4.43026983 + 34 4.47955276 + 35 4.47955276 + 36 4.53149876 + 37 6.05500795 + 38 6.05500795 + 39 6.05500903 + 40 6.05500903 + 41 6.05500942 + 42 6.05500942 + 43 6.05509155 + 44 6.08671161 + 45 6.08671161 + 46 6.08671249 + 47 6.08671249 + 48 6.08671251 + 49 6.08671251 + 50 6.08679286 + 51 8.12084703 + 52 8.12084703 + 53 8.12084852 + 54 8.12084852 + 55 8.12209696 + 56 8.16499032 + 57 8.16499032 + 58 8.16499115 + 59 8.16499115 + 60 8.16622385 + 61 9.63982284 + 62 9.68885574 + 63 9.70003256 + 64 9.70003256 + 65 9.70552614 + 66 9.74337760 + 67 9.74337760 + 68 9.76699751 + 69 22.37864591 + 70 22.49455892 + + Total CPU time for UHF = 1.431 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.499 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.394763 | 10.742038 | + | 2 | 0.394974 | 10.747790 | + | 3 | 0.474346 | 12.907601 | + | 4 | 0.475272 | 12.932814 | + | 5 | 0.586793 | 15.967441 | + | 6 | 0.596305 | 16.226290 | + | 7 | 0.596688 | 16.236697 | + | 8 | 0.596688 | 16.236697 | + | 9 | 0.601938 | 16.379567 | + | 10 | 0.601938 | 16.379567 | + | 11 | 0.736868 | 20.051195 | + | 12 | 0.737277 | 20.062329 | + | 13 | 0.904903 | 24.623677 | + | 14 | 0.904903 | 24.623677 | + | 15 | 0.904926 | 24.624291 | + | 16 | 0.904926 | 24.624291 | + | 17 | 0.905000 | 24.626293 | + | 18 | 0.905481 | 24.639388 | + | 19 | 1.229034 | 33.443725 | + | 20 | 1.229049 | 33.444129 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.363996 0.132493 0.034888 + 3 0.000000 0.000000 -0.187545 0.035173 0.011123 + 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 -1.259678 1.586789 0.620744 + 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 -0.982994 -0.905158 0.000000 1.785589 0.716542 + 10 0.905158 -0.982994 0.000000 1.785589 0.716542 + 11 -0.000000 0.000000 0.268961 0.072340 0.035537 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.014674 -0.000763 0.000000 0.000216 0.000130 + 14 -0.000763 0.014674 0.000000 0.000216 0.000130 + 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 -0.031733 0.001007 0.000608 + 19 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 20 -0.000000 0.000000 -0.010363 0.000107 0.000088 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.742038 eV f = 0.0000 = 0.3065 + ------------------------------------------------------------- + 1A -> 2A = -0.684667 + 1A -> 3A = 0.167608 + 1B -> 2B = 0.684667 + 1B -> 3B = 0.167608 + + ------------------------------------------------------------- + Excitation n. 2: 10.747790 eV f = 0.0349 = 0.3179 + ------------------------------------------------------------- + 1A -> 2A = 0.686396 + 1A -> 3A = -0.156405 + 1B -> 2B = 0.686396 + 1B -> 3B = 0.156405 + + ------------------------------------------------------------- + Excitation n. 3: 12.907601 eV f = 0.0111 = 0.9163 + ------------------------------------------------------------- + 1A -> 2A = -0.151146 + 1A -> 3A = -0.683121 + 1B -> 2B = -0.151146 + 1B -> 3B = 0.683121 + + ------------------------------------------------------------- + Excitation n. 4: 12.932814 eV f = 0.0000 = 0.9151 + ------------------------------------------------------------- + 1A -> 2A = 0.164062 + 1A -> 3A = 0.680784 + 1B -> 2B = -0.164062 + 1B -> 3B = 0.680784 + + ------------------------------------------------------------- + Excitation n. 5: 15.967441 eV f = 0.6207 = 0.9338 + ------------------------------------------------------------- + 1A -> 4A = 0.398598 + 1A -> 7A = 0.540107 + 1A -> 10A = -0.201951 + 1B -> 4B = 0.398598 + 1B -> 7B = 0.540107 + 1B -> 10B = -0.201951 + + ------------------------------------------------------------- + Excitation n. 6: 16.226290 eV f = 0.0000 = 0.9326 + ------------------------------------------------------------- + 1A -> 4A = 0.407278 + 1A -> 7A = 0.534982 + 1A -> 10A = -0.203622 + 1B -> 4B = -0.407278 + 1B -> 7B = -0.534982 + 1B -> 10B = 0.203622 + + ------------------------------------------------------------- + Excitation n. 7: 16.236697 eV f = 0.0000 = 1.0006 + ------------------------------------------------------------- + 1A -> 5A = 0.570121 + 1A -> 6A = 0.415907 + 1B -> 5B = 0.693150 + 1B -> 6B = 0.132514 + + ------------------------------------------------------------- + Excitation n. 8: 16.236697 eV f = 0.0000 = 1.0006 + ------------------------------------------------------------- + 1A -> 5A = -0.415907 + 1A -> 6A = 0.570121 + 1B -> 5B = 0.132514 + 1B -> 6B = -0.693150 + + ------------------------------------------------------------- + Excitation n. 9: 16.379567 eV f = 0.7165 = 0.9996 + ------------------------------------------------------------- + 1A -> 5A = 0.159017 + 1A -> 6A = -0.687422 + 1B -> 5B = 0.393625 + 1B -> 6B = -0.585572 + + ------------------------------------------------------------- + Excitation n. 10: 16.379567 eV f = 0.7165 = 0.9996 + ------------------------------------------------------------- + 1A -> 5A = -0.687422 + 1A -> 6A = -0.159017 + 1B -> 5B = 0.585572 + 1B -> 6B = 0.393625 + + ------------------------------------------------------------- + Excitation n. 11: 20.051195 eV f = 0.0355 = 0.8548 + ------------------------------------------------------------- + 1A -> 4A = 0.580806 + 1A -> 7A = -0.385034 + 1A -> 10A = 0.112480 + 1B -> 4B = 0.580806 + 1B -> 7B = -0.385034 + 1B -> 10B = 0.112480 + + ------------------------------------------------------------- + Excitation n. 12: 20.062329 eV f = 0.0000 = 0.8584 + ------------------------------------------------------------- + 1A -> 4A = -0.574952 + 1A -> 7A = 0.392030 + 1A -> 10A = -0.117720 + 1B -> 4B = 0.574952 + 1B -> 7B = -0.392030 + 1B -> 10B = 0.117720 + + ------------------------------------------------------------- + Excitation n. 13: 24.623677 eV f = 0.0001 = 1.0003 + ------------------------------------------------------------- + 1A -> 8A = 0.298448 + 1A -> 9A = -0.640342 + 1B -> 8B = -0.694569 + 1B -> 9B = -0.129166 + + ------------------------------------------------------------- + Excitation n. 14: 24.623677 eV f = 0.0001 = 1.0003 + ------------------------------------------------------------- + 1A -> 8A = -0.640342 + 1A -> 9A = -0.298448 + 1B -> 8B = 0.129166 + 1B -> 9B = -0.694569 + + ------------------------------------------------------------- + Excitation n. 15: 24.624291 eV f = 0.0000 = 0.9994 + ------------------------------------------------------------- + 1A -> 8A = 0.666344 + 1A -> 9A = -0.235129 + 1B -> 8B = 0.578538 + 1B -> 9B = -0.405700 + + ------------------------------------------------------------- + Excitation n. 16: 24.624291 eV f = 0.0000 = 0.9994 + ------------------------------------------------------------- + 1A -> 8A = -0.235129 + 1A -> 9A = -0.666344 + 1B -> 8B = 0.405700 + 1B -> 9B = 0.578538 + + ------------------------------------------------------------- + Excitation n. 17: 24.626293 eV f = 0.0000 = 1.0015 + ------------------------------------------------------------- + 1A -> 7A = 0.231401 + 1A -> 10A = 0.664092 + 1B -> 7B = -0.231401 + 1B -> 10B = -0.664092 + + ------------------------------------------------------------- + Excitation n. 18: 24.639388 eV f = 0.0006 = 0.9904 + ------------------------------------------------------------- + 1A -> 7A = -0.226936 + 1A -> 10A = -0.665576 + 1B -> 7B = -0.226936 + 1B -> 10B = -0.665576 + + ------------------------------------------------------------- + Excitation n. 19: 33.443725 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 11A = -0.702053 + 1B -> 11B = 0.702053 + + ------------------------------------------------------------- + Excitation n. 20: 33.444129 eV f = 0.0001 = 0.9998 + ------------------------------------------------------------- + 1A -> 11A = 0.702033 + 1B -> 11B = 0.702033 + +Thomas-Reiche-Kuhn sum rule = 2.136332 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.688 seconds + diff --git a/output/H2/CIS/h2_cis_quack_66.out b/output/H2/CIS/h2_cis_quack_66.out new file mode 100644 index 0000000..aa0c4b1 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_66.out @@ -0,0 +1,2590 @@ +206 significant shell pairs computed in 0.000097 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.625446 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 7.0864729705 + + ------------------ + Nuclear repulsion energy = 0.1411139228 + ------------------ + + 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 = 0.790 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7811584735 | -0.3879858742 | 1.000000 | + | 2 | -0.8690825752 | -0.4190272370 | 0.096149 | + | 3 | -0.9713293525 | -0.5431002600 | 0.063084 | + | 4 | -0.9965681838 | -0.5966669003 | 0.019283 | + | 5 | -0.9995103619 | -0.6141813722 | 0.006886 | + | 6 | -0.9998526680 | -0.6207111883 | 0.002786 | + | 7 | -0.9998971874 | -0.6232674634 | 0.001116 | + | 8 | -0.9999034854 | -0.6242779886 | 0.000445 | + | 9 | -0.9999044193 | -0.6246777121 | 0.000177 | + | 10 | -0.9999045610 | -0.6248356624 | 0.000070 | + | 11 | -0.9999045827 | -0.6248980069 | 0.000028 | + | 12 | -0.9999045861 | -0.6249225929 | 0.000011 | + | 13 | -0.9999045866 | -0.6249322821 | 0.000004 | + | 14 | -0.9999045866 | -0.6249360988 | 0.000002 | + | 15 | -0.9999045867 | -0.6249376017 | 0.000001 | + | 16 | -0.9999045867 | -0.6249381934 | 0.000000 | + | 17 | -0.9999045867 | -0.6249384263 | 0.000000 | + | 18 | -0.9999045867 | -0.6249385179 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2821594630 au + One-electron a energy: -0.6410797315 au + One-electron b energy: -0.6410797315 au + Kinetic energy: 0.9997325564 au + Kinetic a energy: 0.4998662782 au + Kinetic b energy: 0.4998662782 au + Potential energy: -2.2818920195 au + Potential a energy: -1.1409460097 au + Potential b energy: -1.1409460097 au + ------------------------------------------------- + Two-electron energy: 0.1411409535 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1411409535 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7660794715 au + Hartree aa energy: 0.3124692590 au + Hartree ab energy: 0.1411409535 au + Hartree bb energy: 0.3124692590 au + Exchange energy: -0.6249385179 au + Exchange a energy: -0.3124692590 au + Exchange b energy: -0.3124692590 au + ------------------------------------------------- + Electronic energy: -1.1410185095 au + Nuclear repulsion: 0.1411139228 au + UHF energy: -0.9999045867 au + ------------------------------------------------- + UHF HOMO a energy: -13.604027 eV + UHF LUMO a energy: 1.243412 eV + UHF HOMOa-LUMOa gap: 14.847439 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604027 eV + UHF LUMO b energy: 1.243412 eV + UHF HOMOb-LUMOb gap : 14.847439 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235574 + (exact) : 0.000000 + : 0.999448 + 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--------------------------------------- + 1 + 1 -0.49993878 + 2 0.04569455 + 3 0.24344932 + 4 0.35093691 + 5 0.47824194 + 6 0.47824194 + 7 0.48168170 + 8 0.54478063 + 9 0.54478063 + 10 0.57044101 + 11 1.12778354 + 12 1.22187010 + 13 1.81220917 + 14 1.82528794 + 15 1.82528794 + 16 1.89469461 + 17 1.89469461 + 18 1.93284857 + 19 2.06814395 + 20 2.06814395 + 21 2.06814927 + 22 2.06814927 + 23 2.07113491 + 24 2.11292909 + 25 2.11292909 + 26 2.11292957 + 27 2.11292957 + 28 2.11546322 + 29 3.05837503 + 30 3.13405064 + 31 4.41103406 + 32 4.43040434 + 33 4.43040434 + 34 4.47940438 + 35 4.47940438 + 36 4.52478299 + 37 6.05501136 + 38 6.05501136 + 39 6.05501240 + 40 6.05501240 + 41 6.05501280 + 42 6.05501280 + 43 6.05508615 + 44 6.08671564 + 45 6.08671564 + 46 6.08671656 + 47 6.08671656 + 48 6.08671664 + 49 6.08671664 + 50 6.08678842 + 51 8.12085157 + 52 8.12085157 + 53 8.12085281 + 54 8.12085281 + 55 8.12195012 + 56 8.16499577 + 57 8.16499577 + 58 8.16499647 + 59 8.16499647 + 60 8.16607615 + 61 9.63938635 + 62 9.68806369 + 63 9.70007180 + 64 9.70007180 + 65 9.70744651 + 66 9.74333849 + 67 9.74333849 + 68 9.76443143 + 69 22.38880411 + 70 22.48094850 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993878 + 2 0.04569455 + 3 0.24344932 + 4 0.35093691 + 5 0.47824194 + 6 0.47824194 + 7 0.48168170 + 8 0.54478063 + 9 0.54478063 + 10 0.57044101 + 11 1.12778354 + 12 1.22187010 + 13 1.81220917 + 14 1.82528794 + 15 1.82528794 + 16 1.89469461 + 17 1.89469461 + 18 1.93284857 + 19 2.06814395 + 20 2.06814395 + 21 2.06814927 + 22 2.06814927 + 23 2.07113491 + 24 2.11292909 + 25 2.11292909 + 26 2.11292957 + 27 2.11292957 + 28 2.11546322 + 29 3.05837503 + 30 3.13405064 + 31 4.41103406 + 32 4.43040434 + 33 4.43040434 + 34 4.47940438 + 35 4.47940438 + 36 4.52478299 + 37 6.05501136 + 38 6.05501136 + 39 6.05501240 + 40 6.05501240 + 41 6.05501280 + 42 6.05501280 + 43 6.05508615 + 44 6.08671564 + 45 6.08671564 + 46 6.08671656 + 47 6.08671656 + 48 6.08671664 + 49 6.08671664 + 50 6.08678842 + 51 8.12085157 + 52 8.12085157 + 53 8.12085281 + 54 8.12085281 + 55 8.12195012 + 56 8.16499577 + 57 8.16499577 + 58 8.16499647 + 59 8.16499647 + 60 8.16607615 + 61 9.63938635 + 62 9.68806369 + 63 9.70007180 + 64 9.70007180 + 65 9.70744651 + 66 9.74333849 + 67 9.74333849 + 68 9.76443143 + 69 22.38880411 + 70 22.48094850 + + Total CPU time for UHF = 1.423 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.523 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.396634 | 10.792964 | + | 2 | 0.396830 | 10.798299 | + | 3 | 0.473967 | 12.897310 | + | 4 | 0.474814 | 12.920335 | + | 5 | 0.587312 | 15.981580 | + | 6 | 0.596507 | 16.231778 | + | 7 | 0.596801 | 16.239775 | + | 8 | 0.596801 | 16.239775 | + | 9 | 0.601839 | 16.376871 | + | 10 | 0.601839 | 16.376871 | + | 11 | 0.737430 | 20.066493 | + | 12 | 0.737769 | 20.075723 | + | 13 | 0.905463 | 24.638911 | + | 14 | 0.905855 | 24.649578 | + | 15 | 0.906681 | 24.672044 | + | 16 | 0.906681 | 24.672044 | + | 17 | 0.906698 | 24.672513 | + | 18 | 0.906698 | 24.672513 | + | 19 | 1.228837 | 33.438346 | + | 20 | 1.228849 | 33.438680 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.348687 0.121583 0.032165 + 3 -0.000000 -0.000000 0.176417 0.031123 0.009834 + 4 0.000000 0.000000 -0.000000 0.000000 0.000000 + 5 -0.000000 -0.000000 1.265835 1.602339 0.627382 + 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 0.283557 -1.305794 -0.000000 1.785503 0.716390 + 10 1.305794 0.283557 0.000000 1.785503 0.716390 + 11 -0.000000 0.000000 0.263743 0.069561 0.034197 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 0.021299 0.000454 0.000274 + 15 -0.008393 -0.011685 -0.000000 0.000207 0.000125 + 16 0.011685 -0.008393 0.000000 0.000207 0.000125 + 17 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 18 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 19 0.000000 -0.000000 0.000000 0.000000 0.000000 + 20 0.000000 -0.000000 -0.010614 0.000113 0.000092 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.792964 eV f = 0.0000 = 0.3095 + ------------------------------------------------------------- + 1A -> 2A = -0.684079 + 1A -> 3A = 0.170598 + 1B -> 2B = -0.684079 + 1B -> 3B = 0.170598 + + ------------------------------------------------------------- + Excitation n. 2: 10.798299 eV f = 0.0322 = 0.3201 + ------------------------------------------------------------- + 1A -> 2A = 0.685765 + 1A -> 3A = -0.160225 + 1B -> 2B = -0.685765 + 1B -> 3B = 0.160225 + + ------------------------------------------------------------- + Excitation n. 3: 12.897310 eV f = 0.0098 = 0.9126 + ------------------------------------------------------------- + 1A -> 2A = -0.155535 + 1A -> 3A = -0.682184 + 1B -> 2B = 0.155535 + 1B -> 3B = 0.682184 + + ------------------------------------------------------------- + Excitation n. 4: 12.920335 eV f = 0.0000 = 0.9114 + ------------------------------------------------------------- + 1A -> 2A = 0.167444 + 1A -> 3A = 0.679928 + 1B -> 2B = 0.167444 + 1B -> 3B = 0.679928 + + ------------------------------------------------------------- + Excitation n. 5: 15.981580 eV f = 0.6274 = 0.9375 + ------------------------------------------------------------- + 1A -> 4A = -0.392187 + 1A -> 7A = -0.548384 + 1A -> 10A = -0.193430 + 1B -> 4B = -0.392187 + 1B -> 7B = -0.548384 + 1B -> 10B = -0.193430 + + ------------------------------------------------------------- + Excitation n. 6: 16.231778 eV f = 0.0000 = 0.9372 + ------------------------------------------------------------- + 1A -> 4A = 0.400208 + 1A -> 7A = 0.543697 + 1A -> 10A = 0.195205 + 1B -> 4B = -0.400208 + 1B -> 7B = -0.543697 + 1B -> 10B = -0.195205 + + ------------------------------------------------------------- + Excitation n. 7: 16.239775 eV f = 0.0000 = 1.0005 + ------------------------------------------------------------- + 1A -> 5A = -0.611073 + 1A -> 6A = -0.353248 + 1B -> 5B = -0.699674 + + ------------------------------------------------------------- + Excitation n. 8: 16.239775 eV f = 0.0000 = 1.0005 + ------------------------------------------------------------- + 1A -> 5A = -0.353248 + 1A -> 6A = 0.611073 + 1B -> 6B = -0.699674 + + ------------------------------------------------------------- + Excitation n. 9: 16.376871 eV f = 0.7164 = 0.9997 + ------------------------------------------------------------- + 1A -> 5A = 0.602553 + 1A -> 6A = 0.367400 + 1B -> 5B = -0.701559 + + ------------------------------------------------------------- + Excitation n. 10: 16.376871 eV f = 0.7164 = 0.9997 + ------------------------------------------------------------- + 1A -> 5A = -0.367400 + 1A -> 6A = 0.602553 + 1B -> 6B = 0.701559 + + ------------------------------------------------------------- + Excitation n. 11: 20.066493 eV f = 0.0342 = 0.8512 + ------------------------------------------------------------- + 1A -> 4A = 0.585101 + 1A -> 7A = -0.379302 + 1A -> 10A = -0.108683 + 1B -> 4B = 0.585101 + 1B -> 7B = -0.379302 + 1B -> 10B = -0.108683 + + ------------------------------------------------------------- + Excitation n. 12: 20.075723 eV f = 0.0000 = 0.8551 + ------------------------------------------------------------- + 1A -> 4A = -0.579809 + 1A -> 7A = 0.385797 + 1A -> 10A = 0.113461 + 1B -> 4B = 0.579809 + 1B -> 7B = -0.385797 + 1B -> 10B = -0.113461 + + ------------------------------------------------------------- + Excitation n. 13: 24.638911 eV f = 0.0000 = 1.0009 + ------------------------------------------------------------- + 1A -> 7A = -0.222457 + 1A -> 10A = 0.667260 + 1B -> 7B = 0.222457 + 1B -> 10B = -0.667260 + + ------------------------------------------------------------- + Excitation n. 14: 24.649578 eV f = 0.0003 = 0.9918 + ------------------------------------------------------------- + 1A -> 7A = 0.218124 + 1A -> 10A = -0.668635 + 1B -> 7B = 0.218124 + 1B -> 10B = -0.668635 + + ------------------------------------------------------------- + Excitation n. 15: 24.672044 eV f = 0.0001 = 1.0003 + ------------------------------------------------------------- + 1A -> 8A = -0.636899 + 1A -> 9A = -0.306089 + 1B -> 8B = -0.431143 + 1B -> 9B = 0.559863 + + ------------------------------------------------------------- + Excitation n. 16: 24.672044 eV f = 0.0001 = 1.0003 + ------------------------------------------------------------- + 1A -> 8A = -0.306089 + 1A -> 9A = 0.636899 + 1B -> 8B = 0.559863 + 1B -> 9B = 0.431143 + + ------------------------------------------------------------- + Excitation n. 17: 24.672513 eV f = 0.0000 = 0.9995 + ------------------------------------------------------------- + 1A -> 8A = -0.406294 + 1A -> 9A = -0.578278 + 1B -> 8B = 0.649779 + 1B -> 9B = -0.277969 + + ------------------------------------------------------------- + Excitation n. 18: 24.672513 eV f = 0.0000 = 0.9995 + ------------------------------------------------------------- + 1A -> 8A = -0.578278 + 1A -> 9A = 0.406294 + 1B -> 8B = -0.277969 + 1B -> 9B = -0.649779 + + ------------------------------------------------------------- + Excitation n. 19: 33.438346 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 11A = 0.702020 + 1B -> 11B = 0.702020 + + ------------------------------------------------------------- + Excitation n. 20: 33.438680 eV f = 0.0001 = 0.9999 + ------------------------------------------------------------- + 1A -> 11A = 0.702005 + 1B -> 11B = -0.702005 + +Thomas-Reiche-Kuhn sum rule = 2.136976 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.744 seconds + diff --git a/output/H2/CIS/h2_cis_quack_67.out b/output/H2/CIS/h2_cis_quack_67.out new file mode 100644 index 0000000..dd4676a --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_67.out @@ -0,0 +1,2594 @@ +206 significant shell pairs computed in 0.000097 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.588951 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 7.1809592767 + + ------------------ + Nuclear repulsion energy = 0.1392571607 + ------------------ + + 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 = 0.772 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7794116210 | -0.3872743946 | 1.000000 | + | 2 | -0.8695201581 | -0.4202437450 | 0.097276 | + | 3 | -0.9725385290 | -0.5452559112 | 0.061939 | + | 4 | -0.9967836277 | -0.5974989795 | 0.018498 | + | 5 | -0.9995368613 | -0.6145009822 | 0.006722 | + | 6 | -0.9998545623 | -0.6208446665 | 0.002713 | + | 7 | -0.9998958720 | -0.6233272699 | 0.001085 | + | 8 | -0.9999017272 | -0.6243078870 | 0.000432 | + | 9 | -0.9999025968 | -0.6246954563 | 0.000171 | + | 10 | -0.9999027289 | -0.6248484884 | 0.000068 | + | 11 | -0.9999027491 | -0.6249088514 | 0.000027 | + | 12 | -0.9999027523 | -0.6249326420 | 0.000011 | + | 13 | -0.9999027527 | -0.6249420128 | 0.000004 | + | 14 | -0.9999027528 | -0.6249457022 | 0.000002 | + | 15 | -0.9999027528 | -0.6249471544 | 0.000001 | + | 16 | -0.9999027528 | -0.6249477258 | 0.000000 | + | 17 | -0.9999027528 | -0.6249479506 | 0.000000 | + | 18 | -0.9999027528 | -0.6249480391 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2784416783 au + One-electron a energy: -0.6392208392 au + One-electron b energy: -0.6392208392 au + Kinetic energy: 0.9997525517 au + Kinetic a energy: 0.4998762758 au + Kinetic b energy: 0.4998762758 au + Potential energy: -2.2781942300 au + Potential a energy: -1.1390971150 au + Potential b energy: -1.1390971150 au + ------------------------------------------------- + Two-electron energy: 0.1392817648 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1392817648 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7642298039 au + Hartree aa energy: 0.3124740195 au + Hartree ab energy: 0.1392817648 au + Hartree bb energy: 0.3124740195 au + Exchange energy: -0.6249480391 au + Exchange a energy: -0.3124740195 au + Exchange b energy: -0.3124740195 au + ------------------------------------------------- + Electronic energy: -1.1391599135 au + Nuclear repulsion: 0.1392571607 au + UHF energy: -0.9999027528 au + ------------------------------------------------- + UHF HOMO a energy: -13.604035 eV + UHF LUMO a energy: 1.241483 eV + UHF HOMOa-LUMOa gap: 14.845518 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604035 eV + UHF LUMO b energy: 1.241483 eV + UHF HOMOb-LUMOb gap : 14.845518 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235644 + (exact) : 0.000000 + : 0.999526 + ------------------------------------------------- + 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 0.00331739 -0.72280580 0.11938348 0.02492276 0.00000000 + 2 -0.00014883 -0.02108669 -0.02564689 -0.35187623 0.00000000 + 3 -0.00261531 0.78275723 0.16264420 2.90866570 0.00000000 + 4 0.00076153 -0.87212565 -0.01515904 -1.77097319 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03039176 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222257 + 7 -0.00017232 -0.00113299 -0.07731517 0.00792769 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11066268 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.04450492 + 10 0.00075418 0.00410874 0.28117141 -0.02885986 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.05268444 + 12 0.00000000 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22.39551227 + 70 22.46992818 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993907 + 2 0.04562365 + 3 0.24285994 + 4 0.35108630 + 5 0.47827407 + 6 0.47827407 + 7 0.48327532 + 8 0.54475389 + 9 0.54475389 + 10 0.56674954 + 11 1.12741168 + 12 1.22143510 + 13 1.81558007 + 14 1.82535763 + 15 1.82535763 + 16 1.89462257 + 17 1.89462257 + 18 1.92760013 + 19 2.06814562 + 20 2.06814562 + 21 2.06814921 + 22 2.06814921 + 23 2.07062463 + 24 2.11293158 + 25 2.11293158 + 26 2.11293163 + 27 2.11293163 + 28 2.11504583 + 29 3.05822117 + 30 3.13379301 + 31 4.41457215 + 32 4.43050752 + 33 4.43050752 + 34 4.47929186 + 35 4.47929186 + 36 4.51856364 + 37 6.05501428 + 38 6.05501428 + 39 6.05501529 + 40 6.05501529 + 41 6.05501571 + 42 6.05501571 + 43 6.05508091 + 44 6.08671910 + 45 6.08671910 + 46 6.08672002 + 47 6.08672002 + 48 6.08672019 + 49 6.08672019 + 50 6.08678400 + 51 8.12085547 + 52 8.12085547 + 53 8.12085654 + 54 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Please be patient + + Total CPU time for AO to MO transformation = 14.509 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.398484 | 10.843312 | + | 2 | 0.398668 | 10.848299 | + | 3 | 0.473588 | 12.886984 | + | 4 | 0.474361 | 12.908023 | + | 5 | 0.587845 | 15.996073 | + | 6 | 0.596738 | 16.238072 | + | 7 | 0.596906 | 16.242639 | + | 8 | 0.596906 | 16.242639 | + | 9 | 0.601744 | 16.374287 | + | 10 | 0.601744 | 16.374287 | + | 11 | 0.737860 | 20.078184 | + | 12 | 0.738135 | 20.085675 | + | 13 | 0.906104 | 24.656344 | + | 14 | 0.906420 | 24.664949 | + | 15 | 0.908415 | 24.719244 | + | 16 | 0.908415 | 24.719244 | + | 17 | 0.908429 | 24.719600 | + | 18 | 0.908429 | 24.719600 | + | 19 | 1.228542 | 33.430317 | + | 20 | 1.228550 | 33.430556 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.333692 0.111350 0.029595 + 3 -0.000000 -0.000000 0.165866 0.027511 0.008686 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 0.000000 -1.271750 1.617347 0.633833 + 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 -0.934491 0.955072 -0.000000 1.785434 0.716250 + 10 0.955072 0.934491 0.000000 1.785434 0.716250 + 11 0.000000 -0.000000 -0.257082 0.066091 0.032511 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 -0.000000 -0.000000 0.012002 0.000144 0.000087 + 15 0.013973 -0.000648 -0.000000 0.000196 0.000119 + 16 0.000648 0.013973 -0.000000 0.000196 0.000119 + 17 0.000000 -0.000000 0.000000 0.000000 0.000000 + 18 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 -0.010747 0.000115 0.000095 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.843312 eV f = 0.0000 = 0.3123 + ------------------------------------------------------------- + 1A -> 2A = 0.683486 + 1A -> 3A = 0.173491 + 1B -> 2B = 0.683486 + 1B -> 3B = -0.173491 + + ------------------------------------------------------------- + Excitation n. 2: 10.848299 eV f = 0.0296 = 0.3222 + ------------------------------------------------------------- + 1A -> 2A = 0.685127 + 1A -> 3A = 0.163882 + 1B -> 2B = -0.685127 + 1B -> 3B = 0.163882 + + ------------------------------------------------------------- + Excitation n. 3: 12.886984 eV f = 0.0087 = 0.9090 + ------------------------------------------------------------- + 1A -> 2A = 0.159732 + 1A -> 3A = -0.681247 + 1B -> 2B = -0.159732 + 1B -> 3B = -0.681247 + + ------------------------------------------------------------- + Excitation n. 4: 12.908023 eV f = 0.0000 = 0.9079 + ------------------------------------------------------------- + 1A -> 2A = 0.170719 + 1A -> 3A = -0.679074 + 1B -> 2B = 0.170719 + 1B -> 3B = 0.679074 + + ------------------------------------------------------------- + Excitation n. 5: 15.996073 eV f = 0.6338 = 0.9413 + ------------------------------------------------------------- + 1A -> 4A = -0.384655 + 1A -> 7A = 0.557561 + 1A -> 10A = -0.183447 + 1B -> 4B = -0.384655 + 1B -> 7B = -0.557561 + 1B -> 10B = -0.183447 + + ------------------------------------------------------------- + Excitation n. 6: 16.238072 eV f = 0.0000 = 0.9417 + ------------------------------------------------------------- + 1A -> 4A = -0.392045 + 1A -> 7A = 0.553318 + 1A -> 10A = -0.185316 + 1B -> 4B = 0.392045 + 1B -> 7B = 0.553318 + 1B -> 10B = 0.185316 + + ------------------------------------------------------------- + Excitation n. 7: 16.242639 eV f = 0.0000 = 1.0004 + ------------------------------------------------------------- + 1A -> 5A = -0.676988 + 1A -> 6A = 0.200035 + 1B -> 5B = -0.445085 + 1B -> 6B = -0.547929 + + ------------------------------------------------------------- + Excitation n. 8: 16.242639 eV f = 0.0000 = 1.0004 + ------------------------------------------------------------- + 1A -> 5A = -0.200035 + 1A -> 6A = -0.676988 + 1B -> 5B = 0.547929 + 1B -> 6B = -0.445085 + + ------------------------------------------------------------- + Excitation n. 9: 16.374287 eV f = 0.7162 = 0.9998 + ------------------------------------------------------------- + 1A -> 5A = -0.646239 + 1A -> 6A = 0.283890 + 1B -> 5B = 0.510656 + 1B -> 6B = 0.487286 + + ------------------------------------------------------------- + Excitation n. 10: 16.374287 eV f = 0.7162 = 0.9998 + ------------------------------------------------------------- + 1A -> 5A = 0.283890 + 1A -> 6A = 0.646239 + 1B -> 5B = 0.487286 + 1B -> 6B = -0.510656 + + ------------------------------------------------------------- + Excitation n. 11: 20.078184 eV f = 0.0325 = 0.8476 + ------------------------------------------------------------- + 1A -> 4A = 0.589973 + 1A -> 7A = 0.372832 + 1A -> 10A = -0.103405 + 1B -> 4B = 0.589973 + 1B -> 7B = -0.372832 + 1B -> 10B = -0.103405 + + ------------------------------------------------------------- + Excitation n. 12: 20.085675 eV f = 0.0000 = 0.8516 + ------------------------------------------------------------- + 1A -> 4A = -0.585222 + 1A -> 7A = -0.378864 + 1A -> 10A = 0.107712 + 1B -> 4B = 0.585222 + 1B -> 7B = -0.378864 + 1B -> 10B = -0.107712 + + ------------------------------------------------------------- + Excitation n. 13: 24.656344 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 7A = 0.211437 + 1A -> 10A = 0.670949 + 1B -> 7B = 0.211437 + 1B -> 10B = -0.670949 + + ------------------------------------------------------------- + Excitation n. 14: 24.664949 eV f = 0.0001 = 0.9930 + ------------------------------------------------------------- + 1A -> 7A = 0.207262 + 1A -> 10A = 0.672199 + 1B -> 7B = -0.207262 + 1B -> 10B = 0.672199 + + ------------------------------------------------------------- + Excitation n. 15: 24.719244 eV f = 0.0001 = 1.0002 + ------------------------------------------------------------- + 1A -> 8A = 0.350416 + 1A -> 9A = -0.613765 + 1B -> 8B = -0.699107 + 1B -> 9B = 0.103679 + + ------------------------------------------------------------- + Excitation n. 16: 24.719244 eV f = 0.0001 = 1.0002 + ------------------------------------------------------------- + 1A -> 8A = -0.613765 + 1A -> 9A = -0.350416 + 1B -> 8B = -0.103679 + 1B -> 9B = -0.699107 + + ------------------------------------------------------------- + Excitation n. 17: 24.719600 eV f = 0.0000 = 0.9996 + ------------------------------------------------------------- + 1A -> 8A = 0.394883 + 1A -> 9A = -0.586244 + 1B -> 8B = 0.689607 + 1B -> 9B = -0.155104 + + ------------------------------------------------------------- + Excitation n. 18: 24.719600 eV f = 0.0000 = 0.9996 + ------------------------------------------------------------- + 1A -> 8A = 0.586244 + 1A -> 9A = 0.394883 + 1B -> 8B = -0.155104 + 1B -> 9B = -0.689607 + + ------------------------------------------------------------- + Excitation n. 19: 33.430317 eV f = 0.0000 = 1.0001 + ------------------------------------------------------------- + 1A -> 11A = -0.702035 + 1B -> 11B = -0.702035 + + ------------------------------------------------------------- + Excitation n. 20: 33.430556 eV f = 0.0001 = 0.9999 + ------------------------------------------------------------- + 1A -> 11A = -0.702027 + 1B -> 11B = 0.702027 + +Thomas-Reiche-Kuhn sum rule = 2.137542 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.720 seconds + diff --git a/output/H2/CIS/h2_cis_quack_68.out b/output/H2/CIS/h2_cis_quack_68.out new file mode 100644 index 0000000..b99e99a --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_68.out @@ -0,0 +1,2587 @@ +206 significant shell pairs computed in 0.000099 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.577287 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 7.2754455830 + + ------------------ + Nuclear repulsion energy = 0.1374486261 + ------------------ + + 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 = 0.717 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7777334691 | -0.3865904878 | 1.000000 | + | 2 | -0.8700118313 | -0.4214873176 | 0.098354 | + | 3 | -0.9736894818 | -0.5473106388 | 0.060798 | + | 4 | -0.9969804440 | -0.5982743679 | 0.017754 | + | 5 | -0.9995606886 | -0.6147972097 | 0.006569 | + | 6 | -0.9998563185 | -0.6209677467 | 0.002645 | + | 7 | -0.9998947779 | -0.6233819456 | 0.001056 | + | 8 | -0.9999002417 | -0.6243348515 | 0.000420 | + | 9 | -0.9999010546 | -0.6247111845 | 0.000166 | + | 10 | -0.9999011781 | -0.6248596792 | 0.000066 | + | 11 | -0.9999011971 | -0.6249182178 | 0.000026 | + | 12 | -0.9999012000 | -0.6249412773 | 0.000010 | + | 13 | -0.9999012005 | -0.6249503559 | 0.000004 | + | 14 | -0.9999012005 | -0.6249539288 | 0.000002 | + | 15 | -0.9999012006 | -0.6249553345 | 0.000001 | + | 16 | -0.9999012006 | -0.6249558875 | 0.000000 | + | 17 | -0.9999012006 | -0.6249561050 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2748209498 au + One-electron a energy: -0.6374104749 au + One-electron b energy: -0.6374104749 au + Kinetic energy: 0.9997694369 au + Kinetic a energy: 0.4998847185 au + Kinetic b energy: 0.4998847185 au + Potential energy: -2.2745903867 au + Potential a energy: -1.1372951934 au + Potential b energy: -1.1372951934 au + ------------------------------------------------- + Two-electron energy: 0.1374711231 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1374711231 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7624272281 au + Hartree aa energy: 0.3124780525 au + Hartree ab energy: 0.1374711231 au + Hartree bb energy: 0.3124780525 au + Exchange energy: -0.6249561050 au + Exchange a energy: -0.3124780525 au + Exchange b energy: -0.3124780525 au + ------------------------------------------------- + Electronic energy: -1.1373498267 au + Nuclear repulsion: 0.1374486261 au + UHF energy: -0.9999012006 au + ------------------------------------------------- + UHF HOMO a energy: -13.604043 eV + UHF LUMO a energy: 1.239803 eV + UHF HOMOa-LUMOa gap: 14.843845 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604043 eV + UHF LUMO b energy: 1.239803 eV + UHF HOMOb-LUMOb gap : 14.843845 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235704 + (exact) : 0.000000 + : 0.999593 + ------------------------------------------------- + Dipole 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22.39886072 + 70 22.46146709 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993935 + 2 0.04556191 + 3 0.24230792 + 4 0.35130692 + 5 0.47829800 + 6 0.47829800 + 7 0.48448314 + 8 0.54473443 + 9 0.54473443 + 10 0.56347412 + 11 1.12699598 + 12 1.22097654 + 13 1.81856052 + 14 1.82540986 + 15 1.82540986 + 16 1.89456892 + 17 1.89456892 + 18 1.92280618 + 19 2.06814698 + 20 2.06814698 + 21 2.06814949 + 22 2.06814949 + 23 2.07021551 + 24 2.11293354 + 25 2.11293354 + 26 2.11293364 + 27 2.11293364 + 28 2.11470820 + 29 3.05797003 + 30 3.13349793 + 31 4.41790430 + 32 4.43058553 + 33 4.43058553 + 34 4.47920759 + 35 4.47920759 + 36 4.51288115 + 37 6.05501669 + 38 6.05501669 + 39 6.05501765 + 40 6.05501765 + 41 6.05501808 + 42 6.05501808 + 43 6.05507572 + 44 6.08672195 + 45 6.08672195 + 46 6.08672286 + 47 6.08672286 + 48 6.08672310 + 49 6.08672310 + 50 6.08677950 + 51 8.12085867 + 52 8.12085867 + 53 8.12085961 + 54 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Please be patient + + Total CPU time for AO to MO transformation = 14.555 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.400313 | 10.893078 | + | 2 | 0.400486 | 10.897773 | + | 3 | 0.473210 | 12.876694 | + | 4 | 0.473916 | 12.895924 | + | 5 | 0.588387 | 16.010838 | + | 6 | 0.596994 | 16.245042 | + | 7 | 0.597004 | 16.245314 | + | 8 | 0.597004 | 16.245314 | + | 9 | 0.601653 | 16.371815 | + | 10 | 0.601653 | 16.371815 | + | 11 | 0.738185 | 20.087045 | + | 12 | 0.738403 | 20.092978 | + | 13 | 0.906899 | 24.677970 | + | 14 | 0.907151 | 24.684845 | + | 15 | 0.910108 | 24.765310 | + | 16 | 0.910108 | 24.765310 | + | 17 | 0.910118 | 24.765579 | + | 18 | 0.910118 | 24.765579 | + | 19 | 1.228162 | 33.419979 | + | 20 | 1.228166 | 33.420109 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.319016 0.101771 0.027172 + 3 -0.000000 -0.000000 0.155851 0.024290 0.007663 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 1.277419 1.631799 0.640087 + 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 -1.001271 -0.884781 0.000000 1.785380 0.716120 + 10 0.884781 -1.001271 -0.000000 1.785380 0.716120 + 11 0.000000 0.000000 0.249170 0.062085 0.030554 + 12 -0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 -0.000000 -0.000000 0.003845 0.000015 0.000009 + 15 0.010584 0.008410 0.000000 0.000183 0.000111 + 16 -0.008410 0.010584 0.000000 0.000183 0.000111 + 17 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 19 0.000000 -0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 0.010773 0.000116 0.000095 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.893078 eV f = 0.0000 = 0.3150 + ------------------------------------------------------------- + 1A -> 2A = 0.682891 + 1A -> 3A = 0.176288 + 1B -> 2B = 0.682891 + 1B -> 3B = 0.176288 + + ------------------------------------------------------------- + Excitation n. 2: 10.897773 eV f = 0.0272 = 0.3241 + ------------------------------------------------------------- + 1A -> 2A = -0.684484 + 1A -> 3A = -0.167381 + 1B -> 2B = 0.684484 + 1B -> 3B = 0.167381 + + ------------------------------------------------------------- + Excitation n. 3: 12.876694 eV f = 0.0077 = 0.9057 + ------------------------------------------------------------- + 1A -> 2A = 0.163745 + 1A -> 3A = -0.680313 + 1B -> 2B = -0.163745 + 1B -> 3B = 0.680313 + + ------------------------------------------------------------- + Excitation n. 4: 12.895924 eV f = 0.0000 = 0.9045 + ------------------------------------------------------------- + 1A -> 2A = -0.173886 + 1A -> 3A = 0.678227 + 1B -> 2B = -0.173886 + 1B -> 3B = 0.678227 + + ------------------------------------------------------------- + Excitation n. 5: 16.010838 eV f = 0.6401 = 0.9453 + ------------------------------------------------------------- + 1A -> 4A = 0.376075 + 1A -> 7A = 0.567382 + 1A -> 10A = -0.172159 + 1B -> 4B = 0.376075 + 1B -> 7B = 0.567382 + 1B -> 10B = 0.172159 + + ------------------------------------------------------------- + Excitation n. 6: 16.245042 eV f = 0.0000 = 0.9462 + ------------------------------------------------------------- + 1A -> 4A = 0.382860 + 1A -> 7A = 0.563580 + 1A -> 10A = -0.174106 + 1B -> 4B = -0.382860 + 1B -> 7B = -0.563580 + 1B -> 10B = -0.174106 + + ------------------------------------------------------------- + Excitation n. 7: 16.245314 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 5A = -0.402768 + 1A -> 6A = -0.579830 + 1B -> 5B = -0.244310 + 1B -> 6B = -0.662373 + + ------------------------------------------------------------- + Excitation n. 8: 16.245314 eV f = 0.0000 = 1.0003 + ------------------------------------------------------------- + 1A -> 5A = 0.579830 + 1A -> 6A = -0.402768 + 1B -> 5B = 0.662373 + 1B -> 6B = -0.244310 + + ------------------------------------------------------------- + Excitation n. 9: 16.371815 eV f = 0.7161 = 0.9998 + ------------------------------------------------------------- + 1A -> 5A = 0.696899 + 1A -> 6A = -0.112577 + 1B -> 5B = -0.702843 + + ------------------------------------------------------------- + Excitation n. 10: 16.371815 eV f = 0.7161 = 0.9998 + ------------------------------------------------------------- + 1A -> 5A = -0.112577 + 1A -> 6A = -0.696899 + 1B -> 6B = 0.702843 + + ------------------------------------------------------------- + Excitation n. 11: 20.087045 eV f = 0.0306 = 0.8441 + ------------------------------------------------------------- + 1A -> 4A = -0.595330 + 1A -> 7A = 0.365590 + 1B -> 4B = -0.595330 + 1B -> 7B = 0.365590 + + ------------------------------------------------------------- + Excitation n. 12: 20.092978 eV f = 0.0000 = 0.8482 + ------------------------------------------------------------- + 1A -> 4A = 0.591094 + 1A -> 7A = -0.371187 + 1A -> 10A = 0.100749 + 1B -> 4B = -0.591094 + 1B -> 7B = 0.371187 + 1B -> 10B = 0.100749 + + ------------------------------------------------------------- + Excitation n. 13: 24.677970 eV f = 0.0000 = 0.9999 + ------------------------------------------------------------- + 1A -> 7A = 0.198613 + 1A -> 10A = 0.674972 + 1B -> 7B = -0.198613 + 1B -> 10B = 0.674972 + + ------------------------------------------------------------- + Excitation n. 14: 24.684845 eV f = 0.0000 = 0.9940 + ------------------------------------------------------------- + 1A -> 7A = -0.194617 + 1A -> 10A = -0.676087 + 1B -> 7B = -0.194617 + 1B -> 10B = 0.676087 + + ------------------------------------------------------------- + Excitation n. 15: 24.765310 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = -0.693774 + 1A -> 9A = -0.135294 + 1B -> 8B = -0.560220 + 1B -> 9B = -0.431021 + + ------------------------------------------------------------- + Excitation n. 16: 24.765310 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = 0.135294 + 1A -> 9A = -0.693774 + 1B -> 8B = 0.431021 + 1B -> 9B = -0.560220 + + ------------------------------------------------------------- + Excitation n. 17: 24.765579 eV f = 0.0000 = 0.9997 + ------------------------------------------------------------- + 1A -> 8A = 0.703518 + 1B -> 8B = -0.660277 + 1B -> 9B = -0.252490 + + ------------------------------------------------------------- + Excitation n. 18: 24.765579 eV f = 0.0000 = 0.9997 + ------------------------------------------------------------- + 1A -> 9A = -0.703518 + 1B -> 8B = -0.252490 + 1B -> 9B = 0.660277 + + ------------------------------------------------------------- + Excitation n. 19: 33.419979 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.702078 + 1B -> 11B = -0.702078 + + ------------------------------------------------------------- + Excitation n. 20: 33.420109 eV f = 0.0001 = 1.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.702077 + 1B -> 11B = -0.702077 + +Thomas-Reiche-Kuhn sum rule = 2.138040 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.626 seconds + diff --git a/output/H2/CIS/h2_cis_quack_69.out b/output/H2/CIS/h2_cis_quack_69.out new file mode 100644 index 0000000..c76be88 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_69.out @@ -0,0 +1,2587 @@ +206 significant shell pairs computed in 0.000092 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.421270 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 7.3699318893 + + ------------------ + Nuclear repulsion energy = 0.1356864643 + ------------------ + + 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 = 0.698 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7761215183 | -0.3859313241 | 1.000000 | + | 2 | -0.8705531063 | -0.4227534146 | 0.099385 | + | 3 | -0.9747839663 | -0.5492678705 | 0.059663 | + | 4 | -0.9971604075 | -0.5989975590 | 0.017047 | + | 5 | -0.9995821529 | -0.6150721601 | 0.006424 | + | 6 | -0.9998579496 | -0.6210814404 | 0.002582 | + | 7 | -0.9998938713 | -0.6234320372 | 0.001030 | + | 8 | -0.9998989877 | -0.6243592274 | 0.000409 | + | 9 | -0.9998997503 | -0.6247251546 | 0.000162 | + | 10 | -0.9998998664 | -0.6248694556 | 0.000064 | + | 11 | -0.9998998842 | -0.6249263110 | 0.000025 | + | 12 | -0.9998998869 | -0.6249486971 | 0.000010 | + | 13 | -0.9998998873 | -0.6249575070 | 0.000004 | + | 14 | -0.9998998874 | -0.6249609728 | 0.000002 | + | 15 | -0.9998998874 | -0.6249623359 | 0.000001 | + | 16 | -0.9998998874 | -0.6249628719 | 0.000000 | + | 17 | -0.9998998874 | -0.6249630827 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2712934607 au + One-electron a energy: -0.6356467304 au + One-electron b energy: -0.6356467304 au + Kinetic energy: 0.9997840851 au + Kinetic a energy: 0.4998920425 au + Kinetic b energy: 0.4998920425 au + Potential energy: -2.2710775458 au + Potential a energy: -1.1355387729 au + Potential b energy: -1.1355387729 au + ------------------------------------------------- + Two-electron energy: 0.1357071090 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1357071090 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7606701917 au + Hartree aa energy: 0.3124815413 au + Hartree ab energy: 0.1357071090 au + Hartree bb energy: 0.3124815413 au + Exchange energy: -0.6249630827 au + Exchange a energy: -0.3124815413 au + Exchange b energy: -0.3124815413 au + ------------------------------------------------- + Electronic energy: -1.1355863517 au + Nuclear repulsion: 0.1356864643 au + UHF energy: -0.9998998874 au + ------------------------------------------------- + UHF HOMO a energy: -13.604050 eV + UHF LUMO a energy: 1.238362 eV + UHF HOMOa-LUMOa gap: 14.842412 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604050 eV + UHF LUMO b energy: 1.238362 eV + UHF HOMOb-LUMOb gap : 14.842412 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235755 + (exact) : 0.000000 + : 0.999650 + ------------------------------------------------- + Dipole 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3.52535563 0.20980003 -0.40055228 + 11 -0.02168359 0.00743653 0.00000000 0.00000000 0.00000000 + 12 -0.00743653 -0.02168359 0.00000000 0.00000000 0.00000000 + 13 0.00000000 0.00000000 -0.28394313 -0.04987662 0.08826495 + 14 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00018150 -0.00006225 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522 + 18 0.00006225 0.00018150 0.00000000 0.00000000 0.00000000 + 19 0.00000000 0.00000000 0.09990126 3.86835963 3.10962333 + 20 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -0.00014573 0.00004998 0.00000000 0.00000000 0.00000000 + 23 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624 + 24 -0.00004998 -0.00014573 0.00000000 0.00000000 0.00000000 + 25 0.00000000 0.00000000 -0.15327645 3.59203568 2.92700357 + 26 -0.15494470 0.05313932 0.00000000 0.00000000 0.00000000 + 27 -0.02376463 -0.06929338 0.00000000 0.00000000 0.00000000 + 28 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882 + 29 -0.06929338 0.02376463 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -0.06931265 0.02377124 0.00000000 0.00000000 0.00000000 + 32 -0.05313932 -0.15494470 0.00000000 0.00000000 0.00000000 + 33 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882 + 34 -0.02377124 -0.06931265 0.00000000 0.00000000 0.00000000 + 35 0.00000000 0.00000000 -1.95242158 -0.09268685 0.17882615 + 36 0.00000000 0.00000000 2.56274324 48.00531928 -59.69980936 + 37 0.00000000 0.00000000 -0.52865335 -23.28435463 28.91981913 + 38 0.00000000 0.00000000 -1.77324544 -28.24077446 35.25191474 + 39 0.00000000 0.00000000 -0.63736433 -13.55589784 16.72557203 + 40 1.28376312 -0.44027517 0.00000000 0.00000000 0.00000000 + 41 0.44027517 1.28376312 0.00000000 0.00000000 0.00000000 + 42 0.00000000 0.00000000 -1.26643132 0.07815513 0.09305261 + 43 -8.53950113 2.92867919 0.00000000 0.00000000 0.00000000 + 44 -2.92867919 -8.53950113 0.00000000 0.00000000 0.00000000 + 45 0.00000000 0.00000000 8.29572485 -0.29041218 -0.34678796 + 46 0.63149608 -0.21657582 0.00000000 0.00000000 0.00000000 + 47 0.21657582 0.63149608 0.00000000 0.00000000 0.00000000 + 48 0.00000000 0.00000000 -0.62971260 0.06754559 0.07563007 + 49 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 0.00000673 -0.00000231 0.00000000 0.00000000 0.00000000 + 52 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324 + 53 0.00000231 0.00000673 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.11780862 3.11746383 -3.86187271 + 55 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00000530 0.00000182 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271 + 59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320 + 61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000 + 62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918 + 64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000 + 67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918 + 69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49993962 + 2 0.04550898 + 3 0.24179406 + 4 0.35158641 + 5 0.47831575 + 6 0.47831575 + 7 0.48533368 + 8 0.54472048 + 9 0.54472048 + 10 0.56059973 + 11 1.12654003 + 12 1.22051887 + 13 1.82111748 + 14 1.82544869 + 15 1.82544869 + 16 1.89452957 + 17 1.89452957 + 18 1.91850486 + 19 2.06814818 + 20 2.06814818 + 21 2.06815003 + 22 2.06815003 + 23 2.06988296 + 24 2.11293536 + 25 2.11293536 + 26 2.11293544 + 27 2.11293544 + 28 2.11443071 + 29 3.05764616 + 30 3.13316242 + 31 4.42094673 + 32 4.43064393 + 33 4.43064393 + 34 4.47914545 + 35 4.47914545 + 36 4.50775859 + 37 6.05501883 + 38 6.05501883 + 39 6.05501974 + 40 6.05501974 + 41 6.05502017 + 42 6.05502017 + 43 6.05507082 + 44 6.08672448 + 45 6.08672448 + 46 6.08672537 + 47 6.08672537 + 48 6.08672565 + 49 6.08672565 + 50 6.08677520 + 51 8.12086152 + 52 8.12086152 + 53 8.12086237 + 54 8.12086237 + 55 8.12158858 + 56 8.16500771 + 57 8.16500771 + 58 8.16500829 + 59 8.16500829 + 60 8.16571826 + 61 9.63786313 + 62 9.68569498 + 63 9.70014296 + 64 9.70014296 + 65 9.71282401 + 66 9.74327306 + 67 9.74327306 + 68 9.75792382 + 69 22.39908073 + 70 22.45543607 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993962 + 2 0.04550898 + 3 0.24179406 + 4 0.35158641 + 5 0.47831575 + 6 0.47831575 + 7 0.48533368 + 8 0.54472048 + 9 0.54472048 + 10 0.56059973 + 11 1.12654003 + 12 1.22051887 + 13 1.82111748 + 14 1.82544869 + 15 1.82544869 + 16 1.89452957 + 17 1.89452957 + 18 1.91850486 + 19 2.06814818 + 20 2.06814818 + 21 2.06815003 + 22 2.06815003 + 23 2.06988296 + 24 2.11293536 + 25 2.11293536 + 26 2.11293544 + 27 2.11293544 + 28 2.11443071 + 29 3.05764616 + 30 3.13316242 + 31 4.42094673 + 32 4.43064393 + 33 4.43064393 + 34 4.47914545 + 35 4.47914545 + 36 4.50775859 + 37 6.05501883 + 38 6.05501883 + 39 6.05501974 + 40 6.05501974 + 41 6.05502017 + 42 6.05502017 + 43 6.05507082 + 44 6.08672448 + 45 6.08672448 + 46 6.08672537 + 47 6.08672537 + 48 6.08672565 + 49 6.08672565 + 50 6.08677520 + 51 8.12086152 + 52 8.12086152 + 53 8.12086237 + 54 8.12086237 + 55 8.12158858 + 56 8.16500771 + 57 8.16500771 + 58 8.16500829 + 59 8.16500829 + 60 8.16571826 + 61 9.63786313 + 62 9.68569498 + 63 9.70014296 + 64 9.70014296 + 65 9.71282401 + 66 9.74327306 + 67 9.74327306 + 68 9.75792382 + 69 22.39908073 + 70 22.45543608 + + Total CPU time for UHF = 1.347 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.573 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.402121 | 10.942261 | + | 2 | 0.402284 | 10.946708 | + | 3 | 0.472835 | 12.866490 | + | 4 | 0.473481 | 12.884069 | + | 5 | 0.588937 | 16.025788 | + | 6 | 0.597096 | 16.247822 | + | 7 | 0.597096 | 16.247822 | + | 8 | 0.597270 | 16.252558 | + | 9 | 0.601566 | 16.369454 | + | 10 | 0.601566 | 16.369454 | + | 11 | 0.738434 | 20.093808 | + | 12 | 0.738601 | 20.098364 | + | 13 | 0.907826 | 24.703207 | + | 14 | 0.908026 | 24.708646 | + | 15 | 0.911761 | 24.810280 | + | 16 | 0.911761 | 24.810280 | + | 17 | 0.911768 | 24.810482 | + | 18 | 0.911768 | 24.810482 | + | 19 | 1.227710 | 33.407682 | + | 20 | 1.227710 | 33.407702 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 0.304666 0.092821 0.024894 + 3 0.000000 0.000000 -0.146339 0.021415 0.006751 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 0.000000 -0.000000 -1.282835 1.645665 0.646129 + 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 -0.945092 0.944531 -0.000000 1.785338 0.716000 + 10 0.944531 0.945092 -0.000000 1.785338 0.716000 + 11 -0.000000 -0.000000 -0.240195 0.057694 0.028402 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 -0.000000 0.003199 0.000010 0.000006 + 15 -0.009988 0.008310 0.000000 0.000169 0.000103 + 16 -0.008310 -0.009988 0.000000 0.000169 0.000103 + 17 -0.000000 0.000000 0.000000 0.000000 0.000000 + 18 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 20 -0.000000 0.000000 0.010701 0.000115 0.000094 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.942261 eV f = 0.0000 = 0.3174 + ------------------------------------------------------------- + 1A -> 2A = 0.682295 + 1A -> 3A = -0.178991 + 1B -> 2B = -0.682295 + 1B -> 3B = -0.178991 + + ------------------------------------------------------------- + Excitation n. 2: 10.946708 eV f = 0.0249 = 0.3259 + ------------------------------------------------------------- + 1A -> 2A = -0.683840 + 1A -> 3A = 0.170729 + 1B -> 2B = -0.683840 + 1B -> 3B = -0.170729 + + ------------------------------------------------------------- + Excitation n. 3: 12.866490 eV f = 0.0068 = 0.9026 + ------------------------------------------------------------- + 1A -> 2A = 0.167580 + 1A -> 3A = 0.679390 + 1B -> 2B = 0.167580 + 1B -> 3B = -0.679390 + + ------------------------------------------------------------- + Excitation n. 4: 12.884069 eV f = 0.0000 = 0.9015 + ------------------------------------------------------------- + 1A -> 2A = -0.176947 + 1A -> 3A = -0.677391 + 1B -> 2B = 0.176947 + 1B -> 3B = -0.677391 + + ------------------------------------------------------------- + Excitation n. 5: 16.025788 eV f = 0.6461 = 0.9492 + ------------------------------------------------------------- + 1A -> 4A = -0.366520 + 1A -> 7A = 0.577578 + 1A -> 10A = 0.159808 + 1B -> 4B = 0.366520 + 1B -> 7B = 0.577578 + 1B -> 10B = 0.159808 + + ------------------------------------------------------------- + Excitation n. 6: 16.247822 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = -0.571912 + 1A -> 6A = -0.414022 + 1B -> 5B = -0.328597 + 1B -> 6B = 0.624917 + + ------------------------------------------------------------- + Excitation n. 7: 16.247822 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = -0.414022 + 1A -> 6A = 0.571912 + 1B -> 5B = 0.624917 + 1B -> 6B = 0.328597 + + ------------------------------------------------------------- + Excitation n. 8: 16.252558 eV f = 0.0000 = 0.9505 + ------------------------------------------------------------- + 1A -> 4A = -0.372724 + 1A -> 7A = 0.574210 + 1A -> 10A = 0.161813 + 1B -> 4B = -0.372724 + 1B -> 7B = -0.574210 + 1B -> 10B = -0.161813 + + ------------------------------------------------------------- + Excitation n. 9: 16.369454 eV f = 0.7160 = 0.9999 + ------------------------------------------------------------- + 1A -> 5A = 0.605053 + 1A -> 6A = 0.363792 + 1B -> 5B = -0.274170 + 1B -> 6B = 0.650588 + + ------------------------------------------------------------- + Excitation n. 10: 16.369454 eV f = 0.7160 = 0.9999 + ------------------------------------------------------------- + 1A -> 5A = -0.363792 + 1A -> 6A = 0.605053 + 1B -> 5B = -0.650588 + 1B -> 6B = -0.274170 + + ------------------------------------------------------------- + Excitation n. 11: 20.093808 eV f = 0.0284 = 0.8407 + ------------------------------------------------------------- + 1A -> 4A = 0.601079 + 1A -> 7A = 0.357530 + 1B -> 4B = -0.601079 + 1B -> 7B = 0.357530 + + ------------------------------------------------------------- + Excitation n. 12: 20.098364 eV f = 0.0000 = 0.8447 + ------------------------------------------------------------- + 1A -> 4A = -0.597330 + 1A -> 7A = -0.362710 + 1B -> 4B = -0.597330 + 1B -> 7B = 0.362710 + + ------------------------------------------------------------- + Excitation n. 13: 24.703207 eV f = 0.0000 = 0.9996 + ------------------------------------------------------------- + 1A -> 7A = -0.184363 + 1A -> 10A = 0.679123 + 1B -> 7B = 0.184363 + 1B -> 10B = -0.679123 + + ------------------------------------------------------------- + Excitation n. 14: 24.708646 eV f = 0.0000 = 0.9949 + ------------------------------------------------------------- + 1A -> 7A = -0.180560 + 1A -> 10A = 0.680099 + 1B -> 7B = -0.180560 + 1B -> 10B = 0.680099 + + ------------------------------------------------------------- + Excitation n. 15: 24.810280 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = -0.407129 + 1A -> 9A = 0.577899 + 1B -> 8B = 0.701254 + + ------------------------------------------------------------- + Excitation n. 16: 24.810280 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = 0.577899 + 1A -> 9A = 0.407129 + 1B -> 9B = -0.701254 + + ------------------------------------------------------------- + Excitation n. 17: 24.810482 eV f = 0.0000 = 0.9998 + ------------------------------------------------------------- + 1A -> 8A = 0.580147 + 1A -> 9A = -0.404006 + 1B -> 8B = 0.628583 + 1B -> 9B = 0.323534 + + ------------------------------------------------------------- + Excitation n. 18: 24.810482 eV f = 0.0000 = 0.9998 + ------------------------------------------------------------- + 1A -> 8A = 0.404006 + 1A -> 9A = 0.580147 + 1B -> 8B = -0.323534 + 1B -> 9B = 0.628583 + + ------------------------------------------------------------- + Excitation n. 19: 33.407682 eV f = 0.0000 = 0.9999 + ------------------------------------------------------------- + 1A -> 11A = -0.702124 + 1B -> 11B = 0.702124 + + ------------------------------------------------------------- + Excitation n. 20: 33.407702 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 11A = 0.702132 + 1B -> 11B = 0.702132 + +Thomas-Reiche-Kuhn sum rule = 2.138479 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.625 seconds + diff --git a/output/H2/CIS/h2_cis_quack_7.out b/output/H2/CIS/h2_cis_quack_7.out new file mode 100644 index 0000000..f9a7a0c --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_7.out @@ -0,0 +1,2589 @@ +210 significant shell pairs computed in 0.000095 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.501288 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 1.5117809004 + + ------------------ + Nuclear repulsion energy = 0.6614715133 + ------------------ + + 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 = 1.116 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0696423367 | -0.7559247827 | 1.000000 | + | 2 | -1.1263188272 | -0.6613551648 | 0.027515 | + | 3 | -1.1292628203 | -0.6435188409 | 0.012238 | + | 4 | -1.1299728106 | -0.6397137192 | 0.008202 | + | 5 | -1.1303263905 | -0.6387216258 | 0.006148 | + | 6 | -1.1305196957 | -0.6383907205 | 0.004588 | + | 7 | -1.1306264944 | -0.6382534838 | 0.003418 | + | 8 | -1.1306856074 | -0.6381877747 | 0.002545 | + | 9 | -1.1307183457 | -0.6381537858 | 0.001895 | + | 10 | -1.1307364819 | -0.6381355363 | 0.001411 | + | 11 | -1.1307465305 | -0.6381255675 | 0.001050 | + | 12 | -1.1307520985 | -0.6381200792 | 0.000782 | + | 13 | -1.1307551839 | -0.6381170469 | 0.000582 | + | 14 | -1.1307568936 | -0.6381153688 | 0.000433 | + | 15 | -1.1307578410 | -0.6381144394 | 0.000322 | + | 16 | -1.1307583661 | -0.6381139245 | 0.000240 | + | 17 | -1.1307586570 | -0.6381136393 | 0.000179 | + | 18 | -1.1307588183 | -0.6381134812 | 0.000133 | + | 19 | -1.1307589076 | -0.6381133936 | 0.000099 | + | 20 | -1.1307589571 | -0.6381133450 | 0.000074 | + | 21 | -1.1307589846 | -0.6381133181 | 0.000055 | + | 22 | -1.1307589998 | -0.6381133032 | 0.000041 | + | 23 | -1.1307590082 | -0.6381132950 | 0.000030 | + | 24 | -1.1307590129 | -0.6381132904 | 0.000023 | + | 25 | -1.1307590155 | -0.6381132879 | 0.000017 | + | 26 | -1.1307590169 | -0.6381132864 | 0.000013 | + | 27 | -1.1307590177 | -0.6381132857 | 0.000009 | + | 28 | -1.1307590181 | -0.6381132852 | 0.000007 | + | 29 | -1.1307590184 | -0.6381132850 | 0.000005 | + | 30 | -1.1307590185 | -0.6381132849 | 0.000004 | + | 31 | -1.1307590186 | -0.6381132848 | 0.000003 | + | 32 | -1.1307590186 | -0.6381132848 | 0.000002 | + | 33 | -1.1307590186 | -0.6381132847 | 0.000002 | + | 34 | -1.1307590187 | -0.6381132847 | 0.000001 | + | 35 | -1.1307590187 | -0.6381132847 | 0.000001 | + | 36 | -1.1307590187 | -0.6381132847 | 0.000001 | + | 37 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 38 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 39 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 40 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 41 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 42 | -1.1307590187 | -0.6381132847 | 0.000000 | + | 43 | -1.1307590187 | -0.6381132847 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.4303438167 au + One-electron a energy: -1.2151719083 au + One-electron b energy: -1.2151719083 au + Kinetic energy: 1.0683946956 au + Kinetic a energy: 0.5341973478 au + Kinetic b energy: 0.5341973478 au + Potential energy: -3.4987385123 au + Potential a energy: -1.7493692561 au + Potential b energy: -1.7493692561 au + ------------------------------------------------- + Two-electron energy: 0.6381132847 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.6381132847 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 1.2762265694 au + Hartree aa energy: 0.3190566423 au + Hartree ab energy: 0.6381132847 au + Hartree bb energy: 0.3190566424 au + Exchange energy: -0.6381132847 au + Exchange a energy: -0.3190566423 au + Exchange b energy: -0.3190566424 au + ------------------------------------------------- + Electronic energy: -1.7922305320 au + Nuclear repulsion: 0.6614715133 au + UHF energy: -1.1307590187 au + ------------------------------------------------- + UHF HOMO a energy: -15.702565 eV + UHF LUMO a energy: 3.726177 eV + UHF HOMOa-LUMOa gap: 19.428742 eV + ------------------------------------------------- + UHF HOMO b energy: 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-17.50633465 4.84098844 0.80866611 0.52517136 + 8 -1.24837722 0.00000000 0.00000000 0.00000000 0.00000000 + 9 0.39158326 0.00000000 0.00000000 0.00000000 0.00000000 + 10 -0.00000000 81.82364069 -10.99140985 -1.20898398 1.98401191 + 11 -0.41169380 0.00000000 0.00000000 0.00000000 0.00000000 + 12 0.12913757 0.00000000 0.00000000 0.00000000 0.00000000 + 13 0.00000000 4.83159257 1.35696212 -0.21503151 3.26514460 + 14 0.00000000 0.11337476 0.08600035 3.66887416 -3.81356517 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000 + 17 0.00000000 0.11337476 0.08600035 3.66887416 -3.81356517 + 18 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000 + 19 0.00000000 1.44102857 3.08407150 3.45836397 -3.11630978 + 20 0.00000000 3.79782913 -0.48253859 3.15815044 -3.81504113 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000 + 23 0.00000000 3.79782913 -0.48253859 3.15815044 -3.81504113 + 24 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000 + 25 -0.00000000 18.81955510 -0.46483260 2.33125506 -1.49610972 + 26 0.17990281 0.00000000 0.00000000 0.00000000 0.00000000 + 27 -0.02523662 0.00000000 0.00000000 0.00000000 0.00000000 + 28 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892 + 29 0.08045498 0.00000000 0.00000000 0.00000000 0.00000000 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 -1.55645401 0.00000000 0.00000000 0.00000000 0.00000000 + 32 -0.05643080 0.00000000 0.00000000 0.00000000 0.00000000 + 33 0.00000000 -11.98312796 2.17208164 0.44526927 0.29198892 + 34 0.48821888 0.00000000 0.00000000 0.00000000 0.00000000 + 35 0.00000000 -23.62742276 6.59370641 -0.21799168 1.19278649 + 36 0.00000000 -0.94610084 -2.57878207 57.78540147 59.64707999 + 37 0.00000000 -34.97575612 1.66642510 -26.93757287 -32.61967017 + 38 0.00000000 -4.22739210 -0.90928143 -32.89603774 -42.04366932 + 39 0.00000000 -0.46524696 0.53110259 -16.54231072 -16.33865902 + 40 0.13781755 0.00000000 0.00000000 0.00000000 0.00000000 + 41 -0.04322976 0.00000000 0.00000000 0.00000000 0.00000000 + 42 0.00000000 -17.50633468 4.84098844 -0.80866612 0.52517135 + 43 1.24837722 0.00000000 0.00000000 0.00000000 0.00000000 + 44 -0.39158326 0.00000000 0.00000000 0.00000000 0.00000000 + 45 -0.00000000 81.82364071 -10.99140985 1.20898397 1.98401193 + 46 0.41169380 0.00000000 0.00000000 0.00000000 0.00000000 + 47 -0.12913757 0.00000000 0.00000000 0.00000000 0.00000000 + 48 0.00000000 4.83159258 1.35696212 0.21503146 3.26514460 + 49 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524 + 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 51 -1.39711054 0.00000000 0.00000000 0.00000000 0.00000000 + 52 0.00000000 -0.11337477 -0.08600035 3.66887410 3.81356524 + 53 0.43823701 0.00000000 0.00000000 0.00000000 0.00000000 + 54 0.00000000 -1.44102859 -3.08407151 3.45836391 3.11630983 + 55 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -1.26309252 0.00000000 0.00000000 0.00000000 0.00000000 + 58 0.00000000 -3.79782914 0.48253859 3.15815038 3.81504119 + 59 0.39619906 0.00000000 0.00000000 0.00000000 0.00000000 + 60 0.00000000 -18.81955514 0.46483260 2.33125503 1.49610976 + 61 -0.17990280 0.00000000 0.00000000 0.00000000 0.00000000 + 62 0.02523662 0.00000000 0.00000000 0.00000000 0.00000000 + 63 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891 + 64 -0.08045498 0.00000000 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 1.55645401 0.00000000 0.00000000 0.00000000 0.00000000 + 67 0.05643080 0.00000000 0.00000000 0.00000000 0.00000000 + 68 0.00000000 -11.98312797 2.17208164 -0.44526928 0.29198891 + 69 -0.48821888 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -23.62742274 6.59370641 0.21799165 1.19278650 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.57705862 + 2 0.13693448 + 3 0.21349167 + 4 0.45602971 + 5 0.45602971 + 6 0.46924722 + 7 0.73890828 + 8 0.75646033 + 9 0.75646033 + 10 1.06275997 + 11 1.06496623 + 12 1.32498468 + 13 1.70188506 + 14 1.70188506 + 15 1.93293091 + 16 1.93293091 + 17 2.03301077 + 18 2.17773254 + 19 2.17773254 + 20 2.47052991 + 21 2.47052991 + 22 2.53132318 + 23 2.53132318 + 24 2.58347850 + 25 2.93776044 + 26 3.23850395 + 27 3.23850395 + 28 3.27740196 + 29 3.43687701 + 30 4.28246350 + 31 4.28246350 + 32 4.44877315 + 33 4.84044109 + 34 4.84044109 + 35 4.98348016 + 36 5.71692077 + 37 5.71692077 + 38 6.08647803 + 39 6.08647803 + 40 6.66022238 + 41 6.66022238 + 42 7.39622304 + 43 7.39622304 + 44 7.47440787 + 45 7.47440787 + 46 7.56996526 + 47 7.69765332 + 48 7.69765332 + 49 7.70367077 + 50 8.02375628 + 51 8.02375628 + 52 8.30317487 + 53 8.30317487 + 54 8.74477733 + 55 8.87617880 + 56 8.87617880 + 57 9.44279413 + 58 9.52191064 + 59 9.81773083 + 60 9.81773083 + 61 9.84288571 + 62 9.84288571 + 63 9.92686324 + 64 12.03962931 + 65 12.13003330 + 66 12.13003330 + 67 12.24953167 + 68 15.27182360 + 69 24.68579228 + 70 25.69592662 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.57705862 + 2 0.13693448 + 3 0.21349167 + 4 0.45602971 + 5 0.45602971 + 6 0.46924722 + 7 0.73890828 + 8 0.75646033 + 9 0.75646033 + 10 1.06275997 + 11 1.06496623 + 12 1.32498468 + 13 1.70188506 + 14 1.70188506 + 15 1.93293091 + 16 1.93293091 + 17 2.03301077 + 18 2.17773254 + 19 2.17773254 + 20 2.47052991 + 21 2.47052991 + 22 2.53132318 + 23 2.53132318 + 24 2.58347850 + 25 2.93776044 + 26 3.23850395 + 27 3.23850395 + 28 3.27740196 + 29 3.43687701 + 30 4.28246350 + 31 4.28246350 + 32 4.44877315 + 33 4.84044109 + 34 4.84044109 + 35 4.98348016 + 36 5.71692077 + 37 5.71692077 + 38 6.08647803 + 39 6.08647803 + 40 6.66022238 + 41 6.66022238 + 42 7.39622304 + 43 7.39622304 + 44 7.47440787 + 45 7.47440787 + 46 7.56996526 + 47 7.69765332 + 48 7.69765332 + 49 7.70367077 + 50 8.02375628 + 51 8.02375628 + 52 8.30317487 + 53 8.30317487 + 54 8.74477733 + 55 8.87617880 + 56 8.87617880 + 57 9.44279413 + 58 9.52191064 + 59 9.81773083 + 60 9.81773083 + 61 9.84288571 + 62 9.84288571 + 63 9.92686324 + 64 12.03962931 + 65 12.13003330 + 66 12.13003330 + 67 12.24953167 + 68 15.27182360 + 69 24.68579228 + 70 25.69592662 + + Total CPU time for UHF = 3.447 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.445 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.335130 | 9.119363 | + | 2 | 0.470407 | 12.800439 | + | 3 | 0.474931 | 12.923529 | + | 4 | 0.562683 | 15.311396 | + | 5 | 0.589097 | 16.030142 | + | 6 | 0.589097 | 16.030142 | + | 7 | 0.663831 | 18.063751 | + | 8 | 0.713709 | 19.421018 | + | 9 | 0.713709 | 19.421018 | + | 10 | 0.785026 | 21.361645 | + | 11 | 0.935229 | 25.448876 | + | 12 | 0.957389 | 26.051880 | + | 13 | 0.957389 | 26.051880 | + | 14 | 0.988022 | 26.885440 | + | 15 | 0.994247 | 27.054833 | + | 16 | 0.994247 | 27.054833 | + | 17 | 1.196222 | 32.550860 | + | 18 | 1.295689 | 35.257490 | + | 19 | 1.305949 | 35.536688 | + | 20 | 1.319501 | 35.905439 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.297680 1.683974 0.528102 + 3 0.000000 0.000000 0.000010 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 -1.200965 0.219655 0.000000 1.490564 0.709220 + 9 -0.219655 -1.200965 0.000000 1.490564 0.709220 + 10 -0.000000 -0.000000 -0.706854 0.499643 0.261488 + 11 -0.000000 -0.000000 0.000000 0.000000 0.000000 + 12 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 -0.000000 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 -0.000000 0.000000 0.000000 + 19 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 20 0.000000 0.000000 0.018161 0.000330 0.000290 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 9.119363 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.630518 + 1A -> 6A = -0.312084 + 1B -> 2B = 0.630518 + 1B -> 6B = -0.312084 + + ------------------------------------------------------------- + Excitation n. 2: 12.800439 eV f = 0.5281 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.704246 + 1B -> 2B = -0.704246 + + ------------------------------------------------------------- + Excitation n. 3: 12.923529 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.697025 + 1B -> 3B = -0.697025 + + ------------------------------------------------------------- + Excitation n. 4: 15.311396 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.706794 + 1B -> 3B = 0.706794 + + ------------------------------------------------------------- + Excitation n. 5: 16.030142 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.514824 + 1A -> 5A = 0.479703 + 1B -> 4B = -0.293362 + 1B -> 5B = 0.639607 + + ------------------------------------------------------------- + Excitation n. 6: 16.030142 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.479703 + 1A -> 5A = 0.514824 + 1B -> 4B = -0.639607 + 1B -> 5B = -0.293362 + + ------------------------------------------------------------- + Excitation n. 7: 18.063751 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.319874 + 1A -> 6A = -0.619732 + 1A -> 12A = 0.105805 + 1B -> 2B = -0.319874 + 1B -> 6B = -0.619732 + 1B -> 12B = -0.105805 + + ------------------------------------------------------------- + Excitation n. 8: 19.421018 eV f = 0.7092 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.576303 + 1A -> 5A = -0.409518 + 1B -> 4B = -0.570043 + 1B -> 5B = -0.418189 + + ------------------------------------------------------------- + Excitation n. 9: 19.421018 eV f = 0.7092 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.409518 + 1A -> 5A = 0.576303 + 1B -> 4B = 0.418189 + 1B -> 5B = -0.570043 + + ------------------------------------------------------------- + Excitation n. 10: 21.361645 eV f = 0.2615 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.703867 + 1B -> 6B = -0.703867 + + ------------------------------------------------------------- + Excitation n. 11: 25.448876 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701610 + 1B -> 7B = 0.701610 + + ------------------------------------------------------------- + Excitation n. 12: 26.051880 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.705659 + 1B -> 8B = 0.702391 + + ------------------------------------------------------------- + Excitation n. 13: 26.051880 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.705659 + 1B -> 9B = -0.702391 + + ------------------------------------------------------------- + Excitation n. 14: 26.885440 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.703929 + 1B -> 7B = 0.703929 + + ------------------------------------------------------------- + Excitation n. 15: 27.054833 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.703726 + 1B -> 8B = -0.706602 + + ------------------------------------------------------------- + Excitation n. 16: 27.054833 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.703726 + 1B -> 9B = 0.706602 + + ------------------------------------------------------------- + Excitation n. 17: 32.550860 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.698063 + 1B -> 10B = 0.698063 + + ------------------------------------------------------------- + Excitation n. 18: 35.257490 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.696224 + 1B -> 11B = 0.696224 + + ------------------------------------------------------------- + Excitation n. 19: 35.536688 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.703977 + 1B -> 10B = -0.703977 + + ------------------------------------------------------------- + Excitation n. 20: 35.905439 eV f = 0.0003 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.706381 + 1B -> 11B = -0.706381 + +Thomas-Reiche-Kuhn sum rule = 2.208321 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 20.016 seconds + diff --git a/output/H2/CIS/h2_cis_quack_70.out b/output/H2/CIS/h2_cis_quack_70.out new file mode 100644 index 0000000..5c1f429 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_70.out @@ -0,0 +1,2587 @@ +204 significant shell pairs computed in 0.000095 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.363338 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 7.4644181956 + + ------------------ + Nuclear repulsion energy = 0.1339689141 + ------------------ + + 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 = 0.713 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7745732793 | -0.3852943764 | 1.000000 | + | 2 | -0.8711397231 | -0.4240378349 | 0.100369 | + | 3 | -0.9758239248 | -0.5511312130 | 0.058538 | + | 4 | -0.9973251167 | -0.5996726629 | 0.016377 | + | 5 | -0.9996015237 | -0.6153277202 | 0.006289 | + | 6 | -0.9998594667 | -0.6211866466 | 0.002523 | + | 7 | -0.9998931233 | -0.6234780269 | 0.001005 | + | 8 | -0.9998979305 | -0.6243813180 | 0.000399 | + | 9 | -0.9998986483 | -0.6247375928 | 0.000158 | + | 10 | -0.9998987577 | -0.6248780108 | 0.000062 | + | 11 | -0.9998987744 | -0.6249333102 | 0.000025 | + | 12 | -0.9998987770 | -0.6249550747 | 0.000010 | + | 13 | -0.9998987774 | -0.6249636368 | 0.000004 | + | 14 | -0.9998987775 | -0.6249670041 | 0.000001 | + | 15 | -0.9998987775 | -0.6249683281 | 0.000001 | + | 16 | -0.9998987775 | -0.6249688485 | 0.000000 | + | 17 | -0.9998987775 | -0.6249690531 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2678556054 au + One-electron a energy: -0.6339278027 au + One-electron b energy: -0.6339278027 au + Kinetic energy: 0.9997966121 au + Kinetic a energy: 0.4998983060 au + Kinetic b energy: 0.4998983060 au + Potential energy: -2.2676522175 au + Potential a energy: -1.1338261087 au + Potential b energy: -1.1338261087 au + ------------------------------------------------- + Two-electron energy: 0.1339879138 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.1339879138 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 0.7589569669 au + Hartree aa energy: 0.3124845266 au + Hartree ab energy: 0.1339879138 au + Hartree bb energy: 0.3124845266 au + Exchange energy: -0.6249690531 au + Exchange a energy: -0.3124845266 au + Exchange b energy: -0.3124845266 au + ------------------------------------------------- + Electronic energy: -1.1338676916 au + Nuclear repulsion: 0.1339689141 au + UHF energy: -0.9998987775 au + ------------------------------------------------- + UHF HOMO a energy: -13.604057 eV + UHF LUMO a energy: 1.237147 eV + UHF 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0.00000000 -0.10984888 3.09968877 -3.87714078 + 53 0.00000059 -0.00000468 0.00000000 0.00000000 0.00000000 + 54 0.00000000 0.00000000 -0.11533586 3.10771034 -3.86934142 + 55 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826 + 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 57 -0.00000367 -0.00000046 0.00000000 0.00000000 0.00000000 + 58 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826 + 59 -0.00000046 0.00000367 0.00000000 0.00000000 0.00000000 + 60 0.00000000 0.00000000 0.17984266 2.87607350 -3.63074196 + 61 5.02526611 0.63287727 0.00000000 0.00000000 0.00000000 + 62 0.28303132 -2.24736732 0.00000000 0.00000000 0.00000000 + 63 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668 + 64 2.24736732 0.28303132 0.00000000 0.00000000 0.00000000 + 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 66 2.24736785 0.28303139 0.00000000 0.00000000 0.00000000 + 67 0.63287727 -5.02526611 0.00000000 0.00000000 0.00000000 + 68 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668 + 69 0.28303139 -2.24736785 0.00000000 0.00000000 0.00000000 + 70 0.00000000 0.00000000 -4.67905978 0.13384202 0.15434602 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.49993989 + 2 0.04546432 + 3 0.24131858 + 4 0.35191128 + 5 0.47832879 + 6 0.47832879 + 7 0.48586279 + 8 0.54471057 + 9 0.54471057 + 10 0.55810410 + 11 1.12604615 + 12 1.22008305 + 13 1.82324097 + 14 1.82547726 + 15 1.82547726 + 16 1.89450100 + 17 1.89450100 + 18 1.91470871 + 19 2.06814920 + 20 2.06814920 + 21 2.06815063 + 22 2.06815063 + 23 2.06960905 + 24 2.11293697 + 25 2.11293697 + 26 2.11293697 + 27 2.11293697 + 28 2.11419960 + 29 3.05726636 + 30 3.13279303 + 31 4.42364165 + 32 4.43068711 + 33 4.43068711 + 34 4.47910015 + 35 4.47910015 + 36 4.50320315 + 37 6.05502064 + 38 6.05502064 + 39 6.05502150 + 40 6.05502150 + 41 6.05502193 + 42 6.05502193 + 43 6.05506615 + 44 6.08672663 + 45 6.08672663 + 46 6.08672748 + 47 6.08672748 + 48 6.08672780 + 49 6.08672780 + 50 6.08677106 + 51 8.12086393 + 52 8.12086393 + 53 8.12086472 + 54 8.12086472 + 55 8.12149175 + 56 8.16501060 + 57 8.16501060 + 58 8.16501117 + 59 8.16501117 + 60 8.16562336 + 61 9.63737835 + 62 9.68511176 + 63 9.70015624 + 64 9.70015624 + 65 9.71414618 + 66 9.74326244 + 67 9.74326244 + 68 9.75615225 + 69 22.39649713 + 70 22.45163943 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49993989 + 2 0.04546432 + 3 0.24131858 + 4 0.35191128 + 5 0.47832879 + 6 0.47832879 + 7 0.48586279 + 8 0.54471057 + 9 0.54471057 + 10 0.55810410 + 11 1.12604615 + 12 1.22008305 + 13 1.82324097 + 14 1.82547726 + 15 1.82547726 + 16 1.89450100 + 17 1.89450100 + 18 1.91470871 + 19 2.06814920 + 20 2.06814920 + 21 2.06815063 + 22 2.06815063 + 23 2.06960905 + 24 2.11293697 + 25 2.11293697 + 26 2.11293697 + 27 2.11293697 + 28 2.11419960 + 29 3.05726636 + 30 3.13279303 + 31 4.42364165 + 32 4.43068711 + 33 4.43068711 + 34 4.47910015 + 35 4.47910015 + 36 4.50320315 + 37 6.05502064 + 38 6.05502064 + 39 6.05502150 + 40 6.05502150 + 41 6.05502193 + 42 6.05502193 + 43 6.05506615 + 44 6.08672663 + 45 6.08672663 + 46 6.08672748 + 47 6.08672748 + 48 6.08672780 + 49 6.08672780 + 50 6.08677106 + 51 8.12086393 + 52 8.12086393 + 53 8.12086472 + 54 8.12086472 + 55 8.12149175 + 56 8.16501060 + 57 8.16501060 + 58 8.16501117 + 59 8.16501117 + 60 8.16562336 + 61 9.63737835 + 62 9.68511176 + 63 9.70015624 + 64 9.70015624 + 65 9.71414618 + 66 9.74326244 + 67 9.74326244 + 68 9.75615225 + 69 22.39649713 + 70 22.45163943 + + Total CPU time for UHF = 1.352 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.605 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.403906 | 10.990855 | + | 2 | 0.404062 | 10.995088 | + | 3 | 0.472464 | 12.856408 | + | 4 | 0.473055 | 12.872478 | + | 5 | 0.589489 | 16.040821 | + | 6 | 0.597183 | 16.250181 | + | 7 | 0.597183 | 16.250181 | + | 8 | 0.597562 | 16.260478 | + | 9 | 0.601483 | 16.367199 | + | 10 | 0.601483 | 16.367199 | + | 11 | 0.738629 | 20.099127 | + | 12 | 0.738753 | 20.102487 | + | 13 | 0.908866 | 24.731510 | + | 14 | 0.909023 | 24.735770 | + | 15 | 0.913375 | 24.854188 | + | 16 | 0.913375 | 24.854188 | + | 17 | 0.913380 | 24.854338 | + | 18 | 0.913380 | 24.854338 | + | 19 | 1.227195 | 33.393689 | + | 20 | 1.227199 | 33.393775 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.290649 0.084477 0.022756 + 3 -0.000000 0.000000 0.137302 0.018852 0.005938 + 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 5 -0.000000 0.000000 1.287987 1.658910 0.651940 + 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 1.259753 0.445341 0.000000 1.785306 0.715888 + 10 -0.445341 1.259753 -0.000000 1.785306 0.715888 + 11 0.000000 0.000000 0.230340 0.053057 0.026126 + 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 -0.000000 0.000000 0.000000 + 14 0.000000 -0.000000 0.009178 0.000084 0.000051 + 15 0.000658 -0.012410 -0.000000 0.000154 0.000094 + 16 0.012410 0.000658 -0.000000 0.000154 0.000094 + 17 -0.000000 0.000000 0.000000 0.000000 0.000000 + 18 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 -0.000000 -0.000000 0.010543 0.000111 0.000091 + 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 10.990855 eV f = 0.0000 = 0.3197 + ------------------------------------------------------------- + 1A -> 2A = -0.681702 + 1A -> 3A = 0.181599 + 1B -> 2B = 0.681702 + 1B -> 3B = -0.181599 + + ------------------------------------------------------------- + Excitation n. 2: 10.995088 eV f = 0.0228 = 0.3274 + ------------------------------------------------------------- + 1A -> 2A = 0.683197 + 1A -> 3A = -0.173931 + 1B -> 2B = 0.683197 + 1B -> 3B = -0.173931 + + ------------------------------------------------------------- + Excitation n. 3: 12.856408 eV f = 0.0059 = 0.8997 + ------------------------------------------------------------- + 1A -> 2A = -0.171244 + 1A -> 3A = -0.678481 + 1B -> 2B = -0.171244 + 1B -> 3B = -0.678481 + + ------------------------------------------------------------- + Excitation n. 4: 12.872478 eV f = 0.0000 = 0.8986 + ------------------------------------------------------------- + 1A -> 2A = 0.179899 + 1A -> 3A = 0.676570 + 1B -> 2B = -0.179899 + 1B -> 3B = -0.676570 + + ------------------------------------------------------------- + Excitation n. 5: 16.040821 eV f = 0.6519 = 0.9532 + ------------------------------------------------------------- + 1A -> 4A = 0.356063 + 1A -> 7A = 0.587895 + 1A -> 10A = -0.146707 + 1B -> 4B = -0.356063 + 1B -> 7B = -0.587895 + 1B -> 10B = 0.146707 + + ------------------------------------------------------------- + Excitation n. 6: 16.250181 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = -0.657650 + 1A -> 6A = -0.256994 + 1B -> 5B = 0.400755 + 1B -> 6B = -0.581331 + + ------------------------------------------------------------- + Excitation n. 7: 16.250181 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = -0.256994 + 1A -> 6A = 0.657650 + 1B -> 5B = -0.581331 + 1B -> 6B = -0.400755 + + ------------------------------------------------------------- + Excitation n. 8: 16.260478 eV f = 0.0000 = 0.9547 + ------------------------------------------------------------- + 1A -> 4A = -0.361710 + 1A -> 7A = -0.584946 + 1A -> 10A = 0.148748 + 1B -> 4B = -0.361710 + 1B -> 7B = -0.584946 + 1B -> 10B = 0.148748 + + ------------------------------------------------------------- + Excitation n. 9: 16.367199 eV f = 0.7159 = 0.9999 + ------------------------------------------------------------- + 1A -> 5A = 0.704730 + 1B -> 5B = 0.203321 + 1B -> 6B = -0.676138 + + ------------------------------------------------------------- + Excitation n. 10: 16.367199 eV f = 0.7159 = 0.9999 + ------------------------------------------------------------- + 1A -> 6A = 0.704730 + 1B -> 5B = 0.676138 + 1B -> 6B = 0.203321 + + ------------------------------------------------------------- + Excitation n. 11: 20.099127 eV f = 0.0261 = 0.8374 + ------------------------------------------------------------- + 1A -> 4A = -0.607129 + 1A -> 7A = 0.348607 + 1B -> 4B = 0.607129 + 1B -> 7B = -0.348607 + + ------------------------------------------------------------- + Excitation n. 12: 20.102487 eV f = 0.0000 = 0.8413 + ------------------------------------------------------------- + 1A -> 4A = 0.603837 + 1A -> 7A = -0.353382 + 1B -> 4B = 0.603837 + 1B -> 7B = -0.353382 + + ------------------------------------------------------------- + Excitation n. 13: 24.731510 eV f = 0.0000 = 0.9994 + ------------------------------------------------------------- + 1A -> 7A = 0.169138 + 1A -> 10A = 0.683200 + 1B -> 7B = 0.169138 + 1B -> 10B = 0.683200 + + ------------------------------------------------------------- + Excitation n. 14: 24.735770 eV f = 0.0001 = 0.9957 + ------------------------------------------------------------- + 1A -> 7A = 0.165538 + 1A -> 10A = 0.684040 + 1B -> 7B = -0.165538 + 1B -> 10B = -0.684040 + + ------------------------------------------------------------- + Excitation n. 15: 24.854188 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = 0.694449 + 1A -> 9A = -0.132409 + 1B -> 8B = -0.186426 + 1B -> 9B = 0.681936 + + ------------------------------------------------------------- + Excitation n. 16: 24.854188 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = -0.132409 + 1A -> 9A = -0.694449 + 1B -> 8B = -0.681936 + 1B -> 9B = -0.186426 + + ------------------------------------------------------------- + Excitation n. 17: 24.854338 eV f = 0.0000 = 0.9998 + ------------------------------------------------------------- + 1A -> 8A = -0.696316 + 1A -> 9A = 0.122428 + 1B -> 8B = -0.176622 + 1B -> 9B = 0.684580 + + ------------------------------------------------------------- + Excitation n. 18: 24.854338 eV f = 0.0000 = 0.9998 + ------------------------------------------------------------- + 1A -> 8A = -0.122428 + 1A -> 9A = -0.696316 + 1B -> 8B = 0.684580 + 1B -> 9B = 0.176622 + + ------------------------------------------------------------- + Excitation n. 19: 33.393689 eV f = 0.0001 = 1.0002 + ------------------------------------------------------------- + 1A -> 11A = 0.702165 + 1B -> 11B = -0.702166 + + ------------------------------------------------------------- + Excitation n. 20: 33.393775 eV f = 0.0000 = 0.9998 + ------------------------------------------------------------- + 1A -> 11A = -0.702151 + 1B -> 11B = -0.702150 + +Thomas-Reiche-Kuhn sum rule = 2.138866 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.677 seconds + diff --git a/output/H2/CIS/h2_cis_quack_71.out b/output/H2/CIS/h2_cis_quack_71.out new file mode 100644 index 0000000..d1cc89a --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_71.out @@ -0,0 +1,2585 @@ +204 significant shell pairs computed in 0.000097 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 2.290146 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 7.5589045018 + + ------------------ + Nuclear repulsion energy = 0.1322943027 + ------------------ + + 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 = 0.677 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -0.7730862846 | -0.3846773958 | 1.000000 | + | 2 | -0.8717676477 | -0.4253367052 | 0.101307 | + | 3 | -0.9768114292 | -0.5529043843 | 0.057426 | + | 4 | -0.9974760107 | -0.6003034374 | 0.015740 | + | 5 | -0.9996190366 | -0.6155655831 | 0.006162 | + | 6 | -0.9998608798 | -0.6212841651 | 0.002468 | + | 7 | -0.9998925093 | -0.6235203413 | 0.000982 | + | 8 | -0.9998970404 | -0.6244013900 | 0.000389 | + | 9 | -0.9998977183 | -0.6247486974 | 0.000154 | + | 10 | -0.9998978216 | -0.6248855139 | 0.000061 | + | 11 | -0.9998978375 | -0.6249393723 | 0.000024 | + | 12 | -0.9998978399 | -0.6249605620 | 0.000009 | + | 13 | -0.9998978403 | -0.6249688953 | 0.000004 | + | 14 | -0.9998978404 | -0.6249721716 | 0.000001 | + | 15 | -0.9998978404 | -0.6249734594 | 0.000001 | + | 16 | -0.9998978404 | -0.6249739656 | 0.000000 | + | 17 | -0.9998978404 | -0.6249741645 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -1.2645039689 au + One-electron a energy: -0.6322519845 au + One-electron b energy: -0.6322519845 au + Kinetic energy: 0.9998073271 au + Kinetic a energy: 0.4999036635 au + Kinetic b energy: 0.4999036635 au + Potential energy: -2.2643112960 au + Potential a energy: -1.1321556480 au + Potential b energy: -1.1321556480 au + ------------------------------------------------- + Two-electron energy: 0.1323118259 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.1323118259 au + Two-electron bb energy: 0.0000000000 au + Hartree energy: 0.7572859904 au + Hartree aa energy: 0.3124870823 au + Hartree ab energy: 0.1323118259 au + Hartree bb energy: 0.3124870823 au + Exchange energy: -0.6249741645 au + Exchange a energy: -0.3124870823 au + Exchange b energy: -0.3124870823 au + ------------------------------------------------- + Electronic energy: -1.1321921430 au + Nuclear repulsion: 0.1322943027 au + UHF energy: -0.9998978404 au + ------------------------------------------------- + UHF HOMO a energy: -13.604065 eV + UHF LUMO a energy: 1.236143 eV + UHF HOMOa-LUMOa gap: 14.840208 eV + ------------------------------------------------- + UHF HOMO b energy: -13.604065 eV + UHF LUMO b energy: 1.236143 eV + UHF HOMOb-LUMOb gap : 14.840208 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 2.235837 + (exact) : 0.000000 + : 0.999742 + ------------------------------------------------- + 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 0.00248860 -0.72439438 -0.10774851 -0.01619320 0.00000000 + 2 -0.00016614 -0.02162371 0.03838855 0.35175626 0.00000000 + 3 -0.00206958 0.78969182 -0.25877982 -2.93036567 0.00000000 + 4 0.00078157 -0.87515268 0.08329595 1.77614468 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.01501453 + 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00787359 + 7 -0.00013814 -0.00143194 0.07953916 -0.02046895 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05466647 + 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02866700 + 10 0.00057871 0.00520092 -0.28945763 0.07457574 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.02591318 + 12 0.00000000 0.00000000 0.00000000 0.00000000 0.01358883 + 13 0.00002091 -0.00227628 0.13209349 -0.03906832 0.00000000 + 14 0.00002987 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22.44985247 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.49994016 + 2 0.04542742 + 3 0.24088128 + 4 0.35226773 + 5 0.47833829 + 6 0.47833829 + 7 0.48611195 + 8 0.54470363 + 9 0.54470363 + 10 0.55595882 + 11 1.12551660 + 12 1.21968554 + 13 1.82494166 + 14 1.82549810 + 15 1.82549810 + 16 1.89448050 + 17 1.89448050 + 18 1.91140935 + 19 2.06815004 + 20 2.06815004 + 21 2.06815122 + 22 2.06815122 + 23 2.06938089 + 24 2.11293824 + 25 2.11293824 + 26 2.11293836 + 27 2.11293836 + 28 2.11400525 + 29 3.05684149 + 30 3.13240282 + 31 4.42595593 + 32 4.43071871 + 33 4.43071871 + 34 4.47906752 + 35 4.47906752 + 36 4.49920811 + 37 6.05502217 + 38 6.05502217 + 39 6.05502298 + 40 6.05502298 + 41 6.05502340 + 42 6.05502340 + 43 6.05506177 + 44 6.08672844 + 45 6.08672844 + 46 6.08672926 + 47 6.08672926 + 48 6.08672960 + 49 6.08672960 + 50 6.08676712 + 51 8.12086598 + 52 8.12086598 + 53 8.12086670 + 54 8.12086670 + 55 8.12140555 + 56 8.16501306 + 57 8.16501306 + 58 8.16501361 + 59 8.16501361 + 60 8.16553911 + 61 9.63692605 + 62 9.68467453 + 63 9.70016617 + 64 9.70016617 + 65 9.71516947 + 66 9.74325515 + 67 9.74325515 + 68 9.75456876 + 69 22.39147767 + 70 22.44985247 + + Total CPU time for UHF = 1.347 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.532 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.405670 | 11.038853 | + | 2 | 0.405819 | 11.042898 | + | 3 | 0.472099 | 12.846475 | + | 4 | 0.472639 | 12.861162 | + | 5 | 0.590041 | 16.055827 | + | 6 | 0.597265 | 16.252406 | + | 7 | 0.597265 | 16.252406 | + | 8 | 0.597862 | 16.268660 | + | 9 | 0.601404 | 16.365049 | + | 10 | 0.601404 | 16.365049 | + | 11 | 0.738793 | 20.103581 | + | 12 | 0.738879 | 20.105919 | + | 13 | 0.910001 | 24.762376 | + | 14 | 0.910122 | 24.765678 | + | 15 | 0.914950 | 24.897068 | + | 16 | 0.914950 | 24.897068 | + | 17 | 0.914954 | 24.897180 | + | 18 | 0.914954 | 24.897180 | + | 19 | 1.226634 | 33.378412 | + | 20 | 1.226641 | 33.378595 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -0.276972 0.076714 0.020755 + 3 -0.000000 -0.000000 0.128715 0.016567 0.005214 + 4 0.000000 0.000000 -0.000000 0.000000 0.000000 + 5 -0.000000 -0.000000 -1.292862 1.671492 0.657499 + 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 -1.095200 -0.765388 0.000000 1.785282 0.715784 + 10 -0.765388 1.095200 -0.000000 1.785282 0.715784 + 11 0.000000 0.000000 -0.219776 0.048301 0.023790 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 -0.000000 -0.014158 0.000200 0.000122 + 15 -0.003580 0.011280 -0.000000 0.000140 0.000085 + 16 -0.011280 -0.003580 0.000000 0.000140 0.000085 + 17 0.000000 -0.000000 0.000000 0.000000 0.000000 + 18 0.000000 0.000000 -0.000000 0.000000 0.000000 + 19 0.000000 -0.000000 0.010310 0.000106 0.000087 + 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 11.038853 eV f = 0.0000 = 0.3217 + ------------------------------------------------------------- + 1A -> 2A = 0.681113 + 1A -> 3A = -0.184112 + 1B -> 2B = 0.681113 + 1B -> 3B = 0.184112 + + ------------------------------------------------------------- + Excitation n. 2: 11.042898 eV f = 0.0208 = 0.3288 + ------------------------------------------------------------- + 1A -> 2A = -0.682557 + 1A -> 3A = 0.176992 + 1B -> 2B = 0.682557 + 1B -> 3B = 0.176992 + + ------------------------------------------------------------- + Excitation n. 3: 12.846475 eV f = 0.0052 = 0.8970 + ------------------------------------------------------------- + 1A -> 2A = 0.174740 + 1A -> 3A = 0.677593 + 1B -> 2B = -0.174740 + 1B -> 3B = 0.677593 + + ------------------------------------------------------------- + Excitation n. 4: 12.861162 eV f = 0.0000 = 0.8960 + ------------------------------------------------------------- + 1A -> 2A = -0.182743 + 1A -> 3A = -0.675767 + 1B -> 2B = -0.182743 + 1B -> 3B = 0.675767 + + ------------------------------------------------------------- + Excitation n. 5: 16.055827 eV f = 0.6575 = 0.9570 + ------------------------------------------------------------- + 1A -> 4A = 0.344784 + 1A -> 7A = -0.598105 + 1A -> 10A = 0.133215 + 1B -> 4B = 0.344784 + 1B -> 7B = 0.598105 + 1B -> 10B = -0.133215 + + ------------------------------------------------------------- + Excitation n. 6: 16.252406 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = 0.599322 + 1A -> 6A = 0.373364 + 1B -> 5B = -0.562048 + 1B -> 6B = -0.427423 + + ------------------------------------------------------------- + Excitation n. 7: 16.252406 eV f = 0.0000 = 1.0002 + ------------------------------------------------------------- + 1A -> 5A = 0.373364 + 1A -> 6A = -0.599322 + 1B -> 5B = -0.427423 + 1B -> 6B = 0.562048 + + ------------------------------------------------------------- + Excitation n. 8: 16.268660 eV f = 0.0000 = 0.9587 + ------------------------------------------------------------- + 1A -> 4A = 0.349897 + 1A -> 7A = -0.595555 + 1A -> 10A = 0.135268 + 1B -> 4B = -0.349897 + 1B -> 7B = -0.595555 + 1B -> 10B = 0.135268 + + ------------------------------------------------------------- + Excitation n. 9: 16.365049 eV f = 0.7158 = 0.9999 + ------------------------------------------------------------- + 1A -> 5A = -0.700397 + 1B -> 5B = -0.705675 + + ------------------------------------------------------------- + Excitation n. 10: 16.365049 eV f = 0.7158 = 0.9999 + ------------------------------------------------------------- + 1A -> 6A = -0.700397 + 1B -> 6B = -0.705675 + + ------------------------------------------------------------- + Excitation n. 11: 20.103581 eV f = 0.0238 = 0.8342 + ------------------------------------------------------------- + 1A -> 4A = -0.613391 + 1A -> 7A = -0.338800 + 1B -> 4B = -0.613391 + 1B -> 7B = 0.338800 + + ------------------------------------------------------------- + Excitation n. 12: 20.105919 eV f = 0.0000 = 0.8379 + ------------------------------------------------------------- + 1A -> 4A = -0.610525 + 1A -> 7A = -0.343178 + 1B -> 4B = 0.610525 + 1B -> 7B = -0.343178 + + ------------------------------------------------------------- + Excitation n. 13: 24.762376 eV f = 0.0000 = 0.9993 + ------------------------------------------------------------- + 1A -> 7A = -0.153423 + 1A -> 10A = -0.687033 + 1B -> 7B = -0.153423 + 1B -> 10B = -0.687033 + + ------------------------------------------------------------- + Excitation n. 14: 24.765678 eV f = 0.0001 = 0.9963 + ------------------------------------------------------------- + 1A -> 7A = -0.150032 + 1A -> 10A = -0.687744 + 1B -> 7B = 0.150032 + 1B -> 10B = 0.687744 + + ------------------------------------------------------------- + Excitation n. 15: 24.897068 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = -0.672743 + 1A -> 9A = -0.217394 + 1B -> 8B = -0.453158 + 1B -> 9B = -0.542671 + + ------------------------------------------------------------- + Excitation n. 16: 24.897068 eV f = 0.0001 = 1.0001 + ------------------------------------------------------------- + 1A -> 8A = 0.217394 + 1A -> 9A = -0.672743 + 1B -> 8B = -0.542671 + 1B -> 9B = 0.453158 + + ------------------------------------------------------------- + Excitation n. 17: 24.897180 eV f = 0.0000 = 0.9999 + ------------------------------------------------------------- + 1A -> 8A = 0.658668 + 1A -> 9A = 0.256985 + 1B -> 8B = -0.484615 + 1B -> 9B = -0.514813 + + ------------------------------------------------------------- + Excitation n. 18: 24.897180 eV f = 0.0000 = 0.9999 + ------------------------------------------------------------- + 1A -> 8A = -0.256985 + 1A -> 9A = 0.658668 + 1B -> 8B = -0.514813 + 1B -> 9B = 0.484615 + + ------------------------------------------------------------- + Excitation n. 19: 33.378412 eV f = 0.0001 = 1.0002 + ------------------------------------------------------------- + 1A -> 11A = 0.702157 + 1B -> 11B = 0.702157 + + ------------------------------------------------------------- + Excitation n. 20: 33.378595 eV f = 0.0000 = 0.9997 + ------------------------------------------------------------- + 1A -> 11A = -0.702135 + 1B -> 11B = 0.702135 + +Thomas-Reiche-Kuhn sum rule = 2.139206 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 16.563 seconds + diff --git a/output/H2/CIS/h2_cis_quack_8.out b/output/H2/CIS/h2_cis_quack_8.out new file mode 100644 index 0000000..5932eda --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_8.out @@ -0,0 +1,2602 @@ +210 significant shell pairs computed in 0.000116 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.349889 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 1.6062672066 + + ------------------ + Nuclear repulsion energy = 0.6225614243 + ------------------ + + 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 = 1.101 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0674163613 | -0.7362284495 | 1.000000 | + | 2 | -1.1215622988 | -0.6452806993 | 0.026304 | + | 3 | -1.1243219246 | -0.6277101113 | 0.011648 | + | 4 | -1.1249736031 | -0.6238394229 | 0.007999 | + | 5 | -1.1253182622 | -0.6227731831 | 0.006188 | + | 6 | -1.1255209326 | -0.6223854349 | 0.004789 | + | 7 | -1.1256415000 | -0.6222071645 | 0.003702 | + | 8 | -1.1257133786 | -0.6221127817 | 0.002861 | + | 9 | -1.1257562649 | -0.6220592717 | 0.002210 | + | 10 | -1.1257818638 | -0.6220280093 | 0.001708 | + | 11 | -1.1257971478 | -0.6220095106 | 0.001320 | + | 12 | -1.1258062745 | -0.6219985056 | 0.001020 | + | 13 | -1.1258117249 | -0.6219919438 | 0.000788 | + | 14 | -1.1258149800 | -0.6219880275 | 0.000609 | + | 15 | -1.1258169241 | -0.6219856891 | 0.000471 | + | 16 | -1.1258180853 | -0.6219842927 | 0.000364 | + | 17 | -1.1258187788 | -0.6219834586 | 0.000281 | + | 18 | -1.1258191930 | -0.6219829605 | 0.000217 | + | 19 | -1.1258194404 | -0.6219826630 | 0.000168 | + | 20 | -1.1258195881 | -0.6219824853 | 0.000130 | + | 21 | -1.1258196764 | -0.6219823792 | 0.000100 | + | 22 | -1.1258197291 | -0.6219823158 | 0.000078 | + | 23 | -1.1258197606 | -0.6219822779 | 0.000060 | + | 24 | -1.1258197794 | -0.6219822553 | 0.000046 | + | 25 | -1.1258197906 | -0.6219822418 | 0.000036 | + | 26 | -1.1258197973 | -0.6219822338 | 0.000028 | + | 27 | -1.1258198013 | -0.6219822289 | 0.000021 | + | 28 | -1.1258198037 | -0.6219822261 | 0.000017 | + | 29 | -1.1258198052 | -0.6219822243 | 0.000013 | + | 30 | -1.1258198060 | -0.6219822233 | 0.000010 | + | 31 | -1.1258198065 | -0.6219822227 | 0.000008 | + | 32 | -1.1258198068 | -0.6219822223 | 0.000006 | + | 33 | -1.1258198070 | -0.6219822221 | 0.000005 | + | 34 | -1.1258198071 | -0.6219822220 | 0.000004 | + | 35 | -1.1258198072 | -0.6219822219 | 0.000003 | + | 36 | -1.1258198072 | -0.6219822219 | 0.000002 | + | 37 | -1.1258198072 | -0.6219822218 | 0.000002 | + | 38 | -1.1258198073 | -0.6219822218 | 0.000001 | + | 39 | -1.1258198073 | -0.6219822218 | 0.000001 | + | 40 | -1.1258198073 | -0.6219822218 | 0.000001 | + | 41 | -1.1258198073 | -0.6219822218 | 0.000001 | + | 42 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 43 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 44 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 45 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 46 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 47 | -1.1258198073 | -0.6219822218 | 0.000000 | + | 48 | -1.1258198073 | -0.6219822218 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.3703634534 au + One-electron a energy: -1.1851817267 au + One-electron b energy: -1.1851817267 au + Kinetic energy: 1.0253141666 au + Kinetic a energy: 0.5126570833 au + Kinetic b energy: 0.5126570833 au + Potential energy: -3.3956776200 au + Potential a energy: -1.6978388100 au + Potential b energy: -1.6978388100 au + ------------------------------------------------- + Two-electron energy: 0.6219822218 au + Two-electron aa energy: 0.0000000000 au + Two-electron ab energy: 0.6219822218 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.2439644436 au + Hartree aa energy: 0.3109911109 au + Hartree ab energy: 0.6219822218 au + Hartree bb energy: 0.3109911109 au + Exchange energy: -0.6219822218 au + Exchange a energy: -0.3109911109 au + Exchange b energy: -0.3109911109 au + ------------------------------------------------- + Electronic energy: -1.7483812316 au + Nuclear repulsion: 0.6225614243 au + UHF energy: -1.1258198073 au + ------------------------------------------------- + UHF HOMO a energy: -15.325439 eV + UHF LUMO a energy: 3.556792 eV + UHF HOMOa-LUMOa gap: 18.882231 eV + ------------------------------------------------- + UHF HOMO b energy: -15.325439 eV + UHF LUMO b energy: 3.556792 eV + UHF HOMOb-LUMOb gap : 18.882231 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 -0.78248647 -0.42975628 -0.05118756 0.00000000 0.00000000 + 2 0.03447680 -0.27098295 -0.18610283 0.00000000 0.00000000 + 3 0.12038152 0.60033484 1.59132603 0.00000000 0.00000000 + 4 0.12030784 -2.33208167 -1.11108017 0.00000000 0.00000000 + 5 0.00000000 0.00000000 0.00000000 -0.32499612 -0.34860988 + 6 0.00000000 0.00000000 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29 3.42467614 + 30 4.30781929 + 31 4.30781929 + 32 4.39672058 + 33 4.79056044 + 34 4.79056044 + 35 4.89714912 + 36 5.73639112 + 37 5.73639112 + 38 5.97067734 + 39 5.97067734 + 40 6.58841132 + 41 6.58841132 + 42 7.20859629 + 43 7.20859629 + 44 7.29935907 + 45 7.52022215 + 46 7.52022215 + 47 7.72318937 + 48 7.72318937 + 49 7.86050898 + 50 8.04548213 + 51 8.04548213 + 52 8.34931325 + 53 8.34931325 + 54 8.64961301 + 55 8.64961301 + 56 8.70895453 + 57 9.36886598 + 58 9.56116742 + 59 9.72902280 + 60 9.80751198 + 61 9.80751198 + 62 9.81039367 + 63 9.81039367 + 64 11.47511050 + 65 11.59776066 + 66 11.59776066 + 67 11.65411013 + 68 14.61002841 + 69 23.85771771 + 70 25.84375968 + + Total CPU time for UHF = 3.765 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 15.097 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.308144 | 8.385016 | + | 2 | 0.454281 | 12.361626 | + | 3 | 0.465425 | 12.664860 | + | 4 | 0.553219 | 15.053852 | + | 5 | 0.576317 | 15.682379 | + | 6 | 0.576317 | 15.682379 | + | 7 | 0.642565 | 17.485093 | + | 8 | 0.701230 | 19.081444 | + | 9 | 0.701230 | 19.081444 | + | 10 | 0.761615 | 20.724593 | + | 11 | 0.913057 | 24.845558 | + | 12 | 0.937575 | 25.512703 | + | 13 | 0.937575 | 25.512703 | + | 14 | 0.967656 | 26.331250 | + | 15 | 0.975995 | 26.558173 | + | 16 | 0.975995 | 26.558173 | + | 17 | 1.195245 | 32.524286 | + | 18 | 1.272668 | 34.631048 | + | 19 | 1.300806 | 35.396746 | + | 20 | 1.303003 | 35.456514 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 -1.360762 1.851673 0.560787 + 3 0.000000 -0.000000 0.000005 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 0.621093 1.076083 -0.000000 1.543711 0.721665 + 9 1.076083 -0.621093 0.000000 1.543711 0.721665 + 10 0.000000 -0.000000 -0.695705 0.484005 0.245750 + 11 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 12 0.000000 0.000000 -0.000000 0.000000 0.000000 + 13 -0.000000 0.000000 0.000000 0.000000 0.000000 + 14 -0.000000 0.000000 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 -0.000000 0.000000 0.000000 + 19 -0.000000 -0.000000 0.016234 0.000264 0.000229 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 8.385016 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.630157 + 1A -> 6A = -0.312758 + 1B -> 2B = 0.630157 + 1B -> 6B = 0.312758 + + ------------------------------------------------------------- + Excitation n. 2: 12.361626 eV f = 0.5608 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.704854 + 1B -> 2B = 0.704854 + + ------------------------------------------------------------- + Excitation n. 3: 12.664860 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = -0.697528 + 1B -> 3B = -0.697528 + + ------------------------------------------------------------- + Excitation n. 4: 15.053852 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706818 + 1B -> 3B = -0.706818 + + ------------------------------------------------------------- + Excitation n. 5: 15.682379 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.208214 + 1A -> 5A = -0.672390 + 1B -> 4B = -0.652337 + 1B -> 5B = 0.264420 + + ------------------------------------------------------------- + Excitation n. 6: 15.682379 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4A = -0.672390 + 1A -> 5A = 0.208214 + 1B -> 4B = 0.264420 + 1B -> 5B = 0.652337 + + ------------------------------------------------------------- + Excitation n. 7: 17.485093 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = -0.320542 + 1A -> 6A = 0.619854 + 1A -> 12A = 0.100293 + 1B -> 2B = 0.320542 + 1B -> 6B = -0.619854 + 1B -> 12B = 0.100293 + + ------------------------------------------------------------- + Excitation n. 8: 19.081444 eV f = 0.7217 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.688879 + 1A -> 5A = -0.159035 + 1B -> 4B = 0.216814 + 1B -> 5B = 0.672933 + + ------------------------------------------------------------- + Excitation n. 9: 19.081444 eV f = 0.7217 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.159035 + 1A -> 5A = 0.688879 + 1B -> 4B = -0.672933 + 1B -> 5B = 0.216814 + + ------------------------------------------------------------- + Excitation n. 10: 20.724593 eV f = 0.2458 = 0.0000 + ------------------------------------------------------------- + 1A -> 6A = 0.704523 + 1B -> 6B = 0.704523 + + ------------------------------------------------------------- + Excitation n. 11: 24.845558 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.701708 + 1B -> 7B = 0.701708 + + ------------------------------------------------------------- + Excitation n. 12: 25.512703 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.630823 + 1A -> 9A = 0.316287 + 1B -> 8B = 0.692121 + 1B -> 9B = -0.137637 + + ------------------------------------------------------------- + Excitation n. 13: 25.512703 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.316287 + 1A -> 9A = 0.630823 + 1B -> 8B = -0.137637 + 1B -> 9B = -0.692121 + + ------------------------------------------------------------- + Excitation n. 14: 26.331250 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = 0.704285 + 1B -> 7B = -0.704285 + + ------------------------------------------------------------- + Excitation n. 15: 26.558173 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.704684 + 1B -> 8B = 0.665460 + 1B -> 9B = 0.237742 + + ------------------------------------------------------------- + Excitation n. 16: 26.558173 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = 0.704684 + 1B -> 8B = -0.237742 + 1B -> 9B = 0.665460 + + ------------------------------------------------------------- + Excitation n. 17: 32.524286 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.698457 + 1B -> 11B = -0.698457 + + ------------------------------------------------------------- + Excitation n. 18: 34.631048 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = -0.694000 + 1A -> 12A = 0.100588 + 1B -> 10B = -0.694000 + 1B -> 12B = 0.100588 + + ------------------------------------------------------------- + Excitation n. 19: 35.396746 eV f = 0.0002 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.706290 + 1B -> 10B = -0.706290 + + ------------------------------------------------------------- + Excitation n. 20: 35.456514 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.704321 + 1B -> 11B = -0.704321 + +Thomas-Reiche-Kuhn sum rule = 2.250095 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 19.971 seconds + diff --git a/output/H2/CIS/h2_cis_quack_9.out b/output/H2/CIS/h2_cis_quack_9.out new file mode 100644 index 0000000..a145657 --- /dev/null +++ b/output/H2/CIS/h2_cis_quack_9.out @@ -0,0 +1,2607 @@ +210 significant shell pairs computed in 0.000098 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 3.644807 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 1.7007535129 + + ------------------ + Nuclear repulsion energy = 0.5879746785 + ------------------ + + 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 = 1.158 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -1.0633204887 | -0.7176225032 | 1.000000 | + | 2 | -1.1151135657 | -0.6301429123 | 0.024946 | + | 3 | -1.1176862751 | -0.6128668022 | 0.010861 | + | 4 | -1.1182648772 | -0.6089469474 | 0.007680 | + | 5 | -1.1185872904 | -0.6078083370 | 0.006071 | + | 6 | -1.1187907736 | -0.6073577720 | 0.004869 | + | 7 | -1.1189209075 | -0.6071292432 | 0.003902 | + | 8 | -1.1190043471 | -0.6069963501 | 0.003127 | + | 9 | -1.1190579062 | -0.6069142648 | 0.002506 | + | 10 | -1.1190923078 | -0.6068623146 | 0.002009 | + | 11 | -1.1191144135 | -0.6068291202 | 0.001611 | + | 12 | -1.1191286219 | -0.6068078297 | 0.001291 | + | 13 | -1.1191377559 | -0.6067941537 | 0.001035 | + | 14 | -1.1191436284 | -0.6067853634 | 0.000830 | + | 15 | -1.1191474042 | -0.6067797119 | 0.000666 | + | 16 | -1.1191498321 | -0.6067760780 | 0.000534 | + | 17 | -1.1191513933 | -0.6067737414 | 0.000428 | + | 18 | -1.1191523972 | -0.6067722388 | 0.000343 | + | 19 | -1.1191530428 | -0.6067712726 | 0.000275 | + | 20 | -1.1191534579 | -0.6067706513 | 0.000221 | + | 21 | -1.1191537248 | -0.6067702518 | 0.000177 | + | 22 | -1.1191538965 | -0.6067699948 | 0.000142 | + | 23 | -1.1191540069 | -0.6067698296 | 0.000114 | + | 24 | -1.1191540779 | -0.6067697234 | 0.000091 | + | 25 | -1.1191541235 | -0.6067696550 | 0.000073 | + | 26 | -1.1191541529 | -0.6067696111 | 0.000059 | + | 27 | -1.1191541717 | -0.6067695829 | 0.000047 | + | 28 | -1.1191541839 | -0.6067695647 | 0.000038 | + | 29 | -1.1191541917 | -0.6067695530 | 0.000030 | + | 30 | -1.1191541967 | -0.6067695455 | 0.000024 | + | 31 | -1.1191541999 | -0.6067695407 | 0.000019 | + | 32 | -1.1191542020 | -0.6067695376 | 0.000016 | + | 33 | -1.1191542033 | -0.6067695356 | 0.000013 | + | 34 | -1.1191542042 | -0.6067695343 | 0.000010 | + | 35 | -1.1191542048 | -0.6067695335 | 0.000008 | + | 36 | -1.1191542051 | -0.6067695329 | 0.000006 | + | 37 | -1.1191542053 | -0.6067695326 | 0.000005 | + | 38 | -1.1191542055 | -0.6067695324 | 0.000004 | + | 39 | -1.1191542056 | -0.6067695322 | 0.000003 | + | 40 | -1.1191542056 | -0.6067695321 | 0.000003 | + | 41 | -1.1191542057 | -0.6067695321 | 0.000002 | + | 42 | -1.1191542057 | -0.6067695320 | 0.000002 | + | 43 | -1.1191542057 | -0.6067695320 | 0.000001 | + | 44 | -1.1191542057 | -0.6067695320 | 0.000001 | + | 45 | -1.1191542057 | -0.6067695320 | 0.000001 | + | 46 | -1.1191542057 | -0.6067695320 | 0.000001 | + | 47 | -1.1191542057 | -0.6067695320 | 0.000001 | + | 48 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 49 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 50 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 51 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 52 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 53 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 54 | -1.1191542058 | -0.6067695320 | 0.000000 | + | 55 | -1.1191542058 | -0.6067695320 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -2.3138984162 au + One-electron a energy: -1.1569492081 au + One-electron b energy: -1.1569492081 au + Kinetic energy: 0.9865344446 au + Kinetic a energy: 0.4932672223 au + Kinetic b energy: 0.4932672223 au + Potential energy: -3.3004328609 au + Potential a energy: -1.6502164304 au + Potential b energy: -1.6502164304 au + ------------------------------------------------- + Two-electron energy: 0.6067695320 au + Two-electron aa energy: -0.0000000000 au + Two-electron ab energy: 0.6067695320 au + Two-electron bb energy: -0.0000000000 au + Hartree energy: 1.2135390639 au + Hartree aa energy: 0.3033847660 au + Hartree ab energy: 0.6067695320 au + Hartree bb energy: 0.3033847660 au + Exchange energy: -0.6067695320 au + Exchange a energy: -0.3033847660 au + Exchange b energy: -0.3033847660 au + ------------------------------------------------- + Electronic energy: -1.7071288843 au + Nuclear repulsion: 0.5879746785 au + UHF energy: -1.1191542058 au + ------------------------------------------------- + UHF HOMO a energy: -14.971152 eV + UHF LUMO a energy: 3.376353 eV + UHF HOMOa-LUMOa gap: 18.347505 eV + ------------------------------------------------- + UHF HOMO b energy: -14.971152 eV + UHF LUMO b energy: 3.376353 eV + UHF HOMOb-LUMOb gap : 18.347505 eV + ------------------------------------------------- + S (exact) : 1.000000 + S : 1.000000 + (exact) : 0.000000 + : 0.000000 + ------------------------------------------------- + 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 -0.76173398 0.44486186 -0.06706307 0.16562902 0.00000000 + 2 0.03309632 0.19094969 -0.19171871 -0.66469246 0.00000000 + 3 0.10821904 -0.58788415 1.62267316 1.81179794 0.00000000 + 4 0.10673764 2.14929710 -1.11370991 -2.85948477 0.00000000 + 5 0.00000000 0.00000000 0.00000000 0.00000000 0.45964075 + 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208116 + 7 -0.00459438 0.00084272 -0.01086057 -0.04302077 0.00000000 + 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269230 + 9 0.00000000 0.00000000 0.00000000 0.00000000 0.43630113 + 10 -0.00798823 0.05812462 0.07213885 -0.11949178 0.00000000 + 11 0.00000000 0.00000000 0.00000000 0.00000000 0.81966751 + 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770471 + 13 -0.02106410 0.13363558 -0.01932049 -0.72454285 0.00000000 + 14 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000 + 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00218129 + 17 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000 + 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057935 + 19 -0.00258893 0.01430173 -0.01463149 -0.04151952 0.00000000 + 20 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000 + 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00045048 + 23 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000 + 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011965 + 25 -0.00365034 0.17385550 -0.18056831 -0.54309202 0.00000000 + 26 0.00000000 0.00000000 0.00000000 0.00000000 0.66975046 + 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955329 + 28 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000 + 29 0.00000000 0.00000000 0.00000000 0.00000000 0.29952151 + 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 31 0.00000000 0.00000000 0.00000000 0.00000000 0.29948654 + 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788656 + 33 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000 + 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954400 + 35 -0.00180343 0.02574353 -0.02769186 -0.11899707 0.00000000 + 36 -0.76173509 -0.44486119 -0.06706308 -0.16562884 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1.35509572 0.00000000 0.00000000 0.00000000 0.00000000 + 70 0.00000000 -1.93095506 0.15652673 -0.09276039 3.17688082 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -0.55017968 + 2 0.12407869 + 3 0.21905289 + 4 0.43811222 + 5 0.45014441 + 6 0.45014441 + 7 0.71953022 + 8 0.74140450 + 9 0.74140450 + 10 1.05018674 + 11 1.08240888 + 12 1.29650221 + 13 1.70509498 + 14 1.70509498 + 15 1.92297657 + 16 1.92297657 + 17 1.97777343 + 18 2.14652276 + 19 2.14652276 + 20 2.37725018 + 21 2.37725018 + 22 2.48515288 + 23 2.48515288 + 24 2.52061690 + 25 2.95138546 + 26 3.19163341 + 27 3.19163341 + 28 3.25006721 + 29 3.40213359 + 30 4.33245574 + 31 4.33245574 + 32 4.34877596 + 33 4.74760792 + 34 4.74760792 + 35 4.80779334 + 36 5.76188670 + 37 5.76188670 + 38 5.86863094 + 39 5.86863094 + 40 6.52035535 + 41 6.52035535 + 42 6.91300787 + 43 6.95821362 + 44 6.95821362 + 45 7.67350266 + 46 7.67350266 + 47 7.69607644 + 48 7.69607644 + 49 7.92475906 + 50 8.06428455 + 51 8.06428455 + 52 8.38663876 + 53 8.38663876 + 54 8.48338555 + 55 8.48338555 + 56 8.72019681 + 57 9.26278354 + 58 9.54984367 + 59 9.60403293 + 60 9.76477619 + 61 9.76477619 + 62 9.79944299 + 63 9.79944299 + 64 10.86553557 + 65 11.09804068 + 66 11.09804068 + 67 11.32331339 + 68 14.11358372 + 69 23.20203931 + 70 26.10051593 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -0.55017968 + 2 0.12407869 + 3 0.21905289 + 4 0.43811222 + 5 0.45014441 + 6 0.45014441 + 7 0.71953022 + 8 0.74140450 + 9 0.74140450 + 10 1.05018674 + 11 1.08240888 + 12 1.29650221 + 13 1.70509498 + 14 1.70509498 + 15 1.92297657 + 16 1.92297657 + 17 1.97777343 + 18 2.14652276 + 19 2.14652276 + 20 2.37725018 + 21 2.37725018 + 22 2.48515288 + 23 2.48515288 + 24 2.52061690 + 25 2.95138546 + 26 3.19163341 + 27 3.19163341 + 28 3.25006721 + 29 3.40213359 + 30 4.33245574 + 31 4.33245574 + 32 4.34877596 + 33 4.74760792 + 34 4.74760792 + 35 4.80779334 + 36 5.76188670 + 37 5.76188670 + 38 5.86863094 + 39 5.86863094 + 40 6.52035535 + 41 6.52035535 + 42 6.91300787 + 43 6.95821362 + 44 6.95821362 + 45 7.67350266 + 46 7.67350266 + 47 7.69607644 + 48 7.69607644 + 49 7.92475906 + 50 8.06428455 + 51 8.06428455 + 52 8.38663876 + 53 8.38663876 + 54 8.48338555 + 55 8.48338555 + 56 8.72019681 + 57 9.26278354 + 58 9.54984367 + 59 9.60403293 + 60 9.76477619 + 61 9.76477619 + 62 9.79944299 + 63 9.79944299 + 64 10.86553557 + 65 11.09804068 + 66 11.09804068 + 67 11.32331339 + 68 14.11358372 + 69 23.20203931 + 70 26.10051593 + + Total CPU time for UHF = 4.469 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 14.850 seconds + + + ************************************************ + | Configuration Interaction Singles | + ************************************************ + + + ------------------------------------------------------------- + UCIS calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.282076 | 7.675686 | + | 2 | 0.438904 | 11.943193 | + | 3 | 0.456687 | 12.427097 | + | 4 | 0.544447 | 14.815168 | + | 5 | 0.564615 | 15.363958 | + | 6 | 0.564615 | 15.363958 | + | 7 | 0.623003 | 16.952781 | + | 8 | 0.689625 | 18.765657 | + | 9 | 0.689625 | 18.765657 | + | 10 | 0.739450 | 20.121458 | + | 11 | 0.890824 | 24.240545 | + | 12 | 0.918464 | 24.992678 | + | 13 | 0.918464 | 24.992678 | + | 14 | 0.947368 | 25.779185 | + | 15 | 0.958401 | 26.079408 | + | 16 | 0.958401 | 26.079408 | + | 17 | 1.194987 | 32.517245 | + | 18 | 1.250053 | 34.015676 | + | 19 | 1.281823 | 34.880183 | + | 20 | 1.300582 | 35.390629 | + ------------------------------------------------------------- + + --------------------------------------------------------------- + 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 1.424231 2.028433 0.593525 + 3 -0.000000 -0.000000 -0.000004 0.000000 0.000000 + 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 -0.000000 0.000000 0.000000 + 8 1.201534 0.388844 0.000000 1.594884 0.733248 + 9 0.388844 -1.201534 -0.000000 1.594884 0.733248 + 10 0.000000 -0.000000 0.681751 0.464784 0.229123 + 11 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 12 -0.000000 -0.000000 -0.000000 0.000000 0.000000 + 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 + 14 0.000000 -0.000000 -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 0.000000 0.000000 0.000000 + 19 -0.000000 -0.000000 0.010349 0.000107 0.000092 + 20 0.000000 0.000000 -0.000000 0.000000 0.000000 + --------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: 7.675686 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.630887 + 1A -> 4A = 0.311345 + 1B -> 2B = 0.630887 + 1B -> 4B = -0.311345 + + ------------------------------------------------------------- + Excitation n. 2: 11.943193 eV f = 0.5935 = 0.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.705410 + 1B -> 2B = -0.705410 + + ------------------------------------------------------------- + Excitation n. 3: 12.427097 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.697980 + 1B -> 3B = 0.697980 + + ------------------------------------------------------------- + Excitation n. 4: 14.815168 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 3A = 0.706839 + 1B -> 3B = -0.706839 + + ------------------------------------------------------------- + Excitation n. 5: 15.363958 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.514337 + 1A -> 6A = 0.480837 + 1B -> 5B = -0.382312 + 1B -> 6B = -0.591256 + + ------------------------------------------------------------- + Excitation n. 6: 15.363958 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 5A = 0.480837 + 1A -> 6A = -0.514337 + 1B -> 5B = -0.591256 + 1B -> 6B = 0.382312 + + ------------------------------------------------------------- + Excitation n. 7: 16.952781 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 2A = 0.319053 + 1A -> 4A = -0.621098 + 1B -> 2B = 0.319053 + 1B -> 4B = 0.621098 + + ------------------------------------------------------------- + Excitation n. 8: 18.765657 eV f = 0.7332 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.594240 + 1A -> 6A = 0.383067 + 1B -> 5B = -0.669423 + 1B -> 6B = 0.227450 + + ------------------------------------------------------------- + Excitation n. 9: 18.765657 eV f = 0.7332 = 0.0000 + ------------------------------------------------------------- + 1A -> 5A = -0.383067 + 1A -> 6A = -0.594240 + 1B -> 5B = -0.227450 + 1B -> 6B = -0.669423 + + ------------------------------------------------------------- + Excitation n. 10: 20.121458 eV f = 0.2291 = 0.0000 + ------------------------------------------------------------- + 1A -> 4A = 0.705119 + 1B -> 4B = 0.705119 + + ------------------------------------------------------------- + Excitation n. 11: 24.240545 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.701712 + 1B -> 7B = 0.701712 + + ------------------------------------------------------------- + Excitation n. 12: 24.992678 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.667327 + 1A -> 9A = -0.229488 + 1B -> 8B = 0.681305 + 1B -> 9B = 0.183885 + + ------------------------------------------------------------- + Excitation n. 13: 24.992678 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 8A = -0.229488 + 1A -> 9A = 0.667327 + 1B -> 8B = 0.183885 + 1B -> 9B = -0.681305 + + ------------------------------------------------------------- + Excitation n. 14: 25.779185 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 7A = -0.704574 + 1B -> 7B = -0.704574 + + ------------------------------------------------------------- + Excitation n. 15: 26.079408 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 8A = 0.703109 + 1B -> 8B = 0.696715 + 1B -> 9B = -0.118226 + + ------------------------------------------------------------- + Excitation n. 16: 26.079408 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 9A = -0.703109 + 1B -> 8B = -0.118226 + 1B -> 9B = -0.696715 + + ------------------------------------------------------------- + Excitation n. 17: 32.517245 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 11A = 0.698827 + 1B -> 11B = 0.698827 + + ------------------------------------------------------------- + Excitation n. 18: 34.015676 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.693017 + 1A -> 12A = 0.102714 + 1B -> 10B = 0.693017 + 1B -> 12B = 0.102714 + + ------------------------------------------------------------- + Excitation n. 19: 34.880183 eV f = 0.0001 = 0.0000 + ------------------------------------------------------------- + 1A -> 10A = 0.706198 + 1B -> 10B = -0.706198 + + ------------------------------------------------------------- + Excitation n. 20: 35.390629 eV f = 0.0000 = 0.0000 + ------------------------------------------------------------- + 1A -> 11A = -0.704601 + 1B -> 11B = 0.704601 + +Thomas-Reiche-Kuhn sum rule = 2.289236 + + Total CPU time for CIS = 0.006 seconds + + Total CPU time for QuAcK = 20.484 seconds +