210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.635131 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 = 1.172 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 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-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 = 1.934 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.876 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.558925 | 15.209123 | | 2 | 0.567175 | 15.433611 | | 3 | 0.788833 | 21.465231 | | 4 | 0.798544 | 21.729477 | | 5 | 0.853948 | 23.237104 | | 6 | 0.858383 | 23.357793 | | 7 | 0.980356 | 26.676858 | | 8 | 0.980356 | 26.676858 | | 9 | 0.997186 | 27.134806 | | 10 | 1.005888 | 27.371600 | | 11 | 1.005888 | 27.371600 | | 12 | 1.024134 | 27.868100 | | 13 | 1.098602 | 29.894487 | | 14 | 1.098602 | 29.894487 | | 15 | 1.104622 | 30.058289 | | 16 | 1.104622 | 30.058289 | | 17 | 1.313578 | 35.744284 | | 18 | 1.318812 | 35.886710 | | 19 | 1.675178 | 45.583910 | | 20 | 1.685981 | 45.877876 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -13.591859 -13.591859| 0.097013 0.097013| 0.958502 0.958502| -13.498872 -13.498872| | 2| 1.464666 1.464666| -0.854419 -0.854419| 0.978018 0.978018| 0.629029 0.629029| | 3| 6.867915 6.867915| -0.170472 -0.170472| 0.993135 0.993135| 6.698613 6.698613| | 4| 9.583644 9.583644| -0.963213 -0.963213| 0.967899 0.967899| 8.651350 8.651350| | 5| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349| | 6| 12.288747 12.288747| -0.406158 -0.406158| 0.985819 0.985819| 11.888349 11.888349| | 7| 12.743509 12.743509| -0.693079 -0.693079| 0.964006 0.964006| 12.075377 12.075377| | 8| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711| | 9| 15.752817 15.752817| -0.621990 -0.621990| 0.974463 0.974463| 15.146711 15.146711| | 10| 21.482745 21.482745| -0.775627 -0.775627| 0.936370 0.936370| 20.756471 20.756471| | 11| 30.486125 30.486125| -0.904347 -0.904347| 0.380395 0.380395| 30.142116 30.142116| | 12| 33.689767 33.689767| -0.995767 -0.995767| 0.466918 0.466918| 33.224826 33.224826| | 13| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905| | 14| 49.313294 49.313294| -0.811910 -0.811910| 0.868802 0.868802| 48.607905 48.607905| | 15| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863| | 16| 51.467213 51.467213| -0.976681 -0.976681| 0.373049 0.373049| 51.102863 51.102863| | 17| 51.502593 51.502593| -0.701800 -0.701800| 0.849916 0.849916| 50.906122 50.906122| | 18| 52.747619 52.747619| -0.764032 -0.764032| 0.817107 0.817107| 52.123323 52.123323| | 19| 54.867614 54.867614| -0.921794 -0.921794| 0.715579 0.715579| 54.207998 54.207998| | 20| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694| | 21| 55.320393 55.320393| -0.451186 -0.451186| 0.888100 0.888100| 54.919694 54.919694| | 22| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782| | 23| 56.224010 56.224010| -0.633155 -0.633155| 0.947996 0.947996| 55.623782 55.623782| | 24| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160| | 25| 57.518341 57.518341| -0.734920 -0.734920| 0.943205 0.943205| 56.825160 56.825160| | 26| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003| | 27| 60.146576 60.146576| -1.090141 -1.090141| 0.688510 0.688510| 59.396003 59.396003| | 28| 71.773287 71.773287| -0.887277 -0.887277| 0.513697 0.513697| 71.317496 71.317496| | 29| 84.106070 84.106070| 0.065134 0.065134| 0.687988 0.687988| 84.150881 84.150881| | 30| 86.055700 86.055700| -0.185019 -0.185019| 0.604906 0.604906| 85.943781 85.943781| | 31| 120.275762 120.275762| -0.311215 -0.311215| 0.289851 0.289851| 120.185556 120.185556| | 32| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168| | 33| 120.577639 120.577639| -0.699808 -0.699808| 0.758024 0.758024| 120.047168 120.047168| | 34| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071| | 35| 122.375194 122.375194| -0.818447 -0.818447| 0.790672 0.790672| 121.728071 121.728071| | 36| 127.601722 127.601722| -1.039009 -1.039009| 0.899735 0.899735| 126.666889 126.666889| | 37| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033| | 38| 164.744057 164.744057| -0.888079 -0.888079| 0.952644 0.952644| 163.898033 163.898033| | 39| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727| | 40| 164.745077 164.745077| -0.890051 -0.890051| 0.953147 0.953147| 163.896727 163.896727| | 41| 164.781314 164.781314| -0.783428 -0.783428| 0.942693 0.942693| 164.042782 164.042782| | 42| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712| | 43| 164.800955 164.800955| -0.857223 -0.857223| 0.949861 0.949861| 163.986712 163.986712| | 44| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661| | 45| 165.595073 165.595073| -0.926172 -0.926172| 0.950592 0.950592| 164.714661 164.714661| | 46| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261| | 47| 165.596653 165.596653| -0.927760 -0.927760| 0.951099 0.951099| 164.714261 164.714261| | 48| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825| | 49| 165.743751 165.743751| -0.905408 -0.905408| 0.901169 0.901169| 164.927825 164.927825| | 50| 166.981394 166.981394| -0.955482 -0.955482| 0.939015 0.939015| 166.084182 166.084182| | 51| 219.033949 219.033949| -1.752499 -1.752499| 0.851598 0.851598| 217.541524 217.541524| | 52| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372| | 53| 220.115947 220.115947| -2.128382 -2.128382| 0.832357 0.832357| 218.344372 218.344372| | 54| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837| | 55| 220.927609 220.927609| -2.323709 -2.323709| 0.865759 0.865759| 218.915837 218.915837| | 56| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556| | 57| 222.155811 222.155811| -2.424242 -2.424242| 0.858518 0.858518| 220.074556 220.074556| | 58| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421| | 59| 223.571936 223.571936| -2.592660 -2.592660| 0.827920 0.827920| 221.425421 221.425421| | 60| 231.921649 231.921649| 0.147767 0.147767| 0.071708 0.071708| 231.932245 231.932245| | 61| 262.801205 262.801205| -2.760970 -2.760970| 0.792087 0.792087| 260.614277 260.614277| | 62| 262.948022 262.948022| -1.771505 -1.771505| 0.871079 0.871079| 261.404900 261.404900| | 63| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614| | 64| 263.954127 263.954127| -1.826383 -1.826383| 0.895493 0.895493| 262.318614 262.318614| | 65| 264.470093 264.470093| -3.151310 -3.151310| 0.661566 0.661566| 262.385294 262.385294| | 66| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592| | 67| 265.338496 265.338496| -1.931469 -1.931469| 0.837137 0.837137| 263.721592 263.721592| | 68| 269.068567 269.068567| -2.158912 -2.158912| 0.862324 0.862324| 267.206885 267.206885| | 69| 607.586373 607.586373| -0.895048 -0.895048| 0.971335 0.971335| 606.716981 606.716981| | 70| 622.054107 622.054107| -3.302905 -3.302905| 0.347245 0.347245| 620.907188 620.907188| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.498872 eV UG0W0 LUMO energy: 0.629029 eV UG0W0 HOMO-LUMO gap : 14.127901 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.030748 au RPA@UG0W0 correlation energy: -0.029294 au GM@UG0W0 total energy : -1.057188 au GM@UG0W0 correlation energy: -0.055733 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.298058 | 8.110581 | | 2 | 0.308378 | 8.391394 | | 3 | 0.474089 | 12.900623 | | 4 | 0.487072 | 13.253907 | | 5 | 0.584280 | 15.899082 | | 6 | 0.584280 | 15.899082 | | 7 | 0.608128 | 16.548012 | | 8 | 0.610909 | 16.623678 | | 9 | 0.610909 | 16.623678 | | 10 | 0.614677 | 16.726218 | | 11 | 0.628466 | 17.101429 | | 12 | 0.648591 | 17.649074 | | 13 | 0.816108 | 22.207442 | | 14 | 0.816108 | 22.207442 | | 15 | 0.821583 | 22.356419 | | 16 | 0.821583 | 22.356419 | | 17 | 0.982844 | 26.744560 | | 18 | 0.991309 | 26.974880 | | 19 | 1.252301 | 34.076837 | | 20 | 1.256604 | 34.193930 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.908489 0.825353 0.169680 3 -0.000000 -0.000000 -0.506319 0.256359 0.081025 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 0.671192 0.450498 0.182640 8 0.911053 -0.978194 -0.000000 1.786881 0.727748 9 0.978194 0.911053 0.000000 1.786881 0.727748 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 -0.000000 0.000000 -0.636275 0.404845 0.169621 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.028487 0.104921 0.000000 0.011820 0.006431 14 -0.104921 0.028487 -0.000000 0.011820 0.006431 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 0.254405 0.064722 0.042773 19 0.000000 0.000000 -0.026874 0.000722 0.000603 20 -0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.110581 eV f = 0.0000 = 0.2091 ------------------------------------------------------------- 1A -> 2A = -0.698092 1B -> 2B = 0.698092 ------------------------------------------------------------- Excitation n. 2: 8.391394 eV f = 0.1697 = 0.1749 ------------------------------------------------------------- 1A -> 2A = 0.697382 1B -> 2B = 0.697382 ------------------------------------------------------------- Excitation n. 3: 12.900623 eV f = 0.0810 = 1.0531 ------------------------------------------------------------- 1A -> 3A = -0.695154 1B -> 3B = 0.695154 ------------------------------------------------------------- Excitation n. 4: 13.253907 eV f = 0.0000 = 1.0005 ------------------------------------------------------------- 1A -> 3A = -0.703255 1B -> 3B = -0.703255 ------------------------------------------------------------- Excitation n. 5: 15.899082 eV f = 0.0000 = 1.1019 ------------------------------------------------------------- 1A -> 5A = 0.681670 1A -> 8A = 0.148181 1B -> 5B = -0.445295 1B -> 6B = 0.519464 1B -> 9B = -0.174636 ------------------------------------------------------------- Excitation n. 6: 15.899082 eV f = 0.0000 = 1.1019 ------------------------------------------------------------- 1A -> 6A = 0.681670 1A -> 9A = 0.148181 1B -> 5B = -0.519464 1B -> 6B = -0.445295 1B -> 8B = -0.174636 ------------------------------------------------------------- Excitation n. 7: 16.548012 eV f = 0.1826 = 1.0453 ------------------------------------------------------------- 1A -> 2A = 0.106604 1A -> 3A = -0.113594 1A -> 4A = 0.497514 1A -> 7A = -0.472229 1B -> 2B = 0.106604 1B -> 3B = 0.113594 1B -> 4B = -0.497514 1B -> 7B = 0.472229 ------------------------------------------------------------- Excitation n. 8: 16.623678 eV f = 0.7277 = 0.9156 ------------------------------------------------------------- 1A -> 5A = 0.674607 1A -> 8A = 0.168068 1A -> 9A = 0.126516 1B -> 5B = 0.472903 1B -> 6B = -0.481254 1B -> 9B = 0.209512 ------------------------------------------------------------- Excitation n. 9: 16.623678 eV f = 0.7277 = 0.9156 ------------------------------------------------------------- 1A -> 6A = 0.674607 1A -> 8A = -0.126516 1A -> 9A = 0.168068 1B -> 5B = 0.481254 1B -> 6B = 0.472903 1B -> 8B = 0.209512 ------------------------------------------------------------- Excitation n. 10: 16.726218 eV f = 0.0000 = 0.9262 ------------------------------------------------------------- 1A -> 4A = 0.689097 1A -> 7A = -0.124477 1B -> 4B = 0.689097 1B -> 7B = -0.124477 ------------------------------------------------------------- Excitation n. 11: 17.101429 eV f = 0.1696 = 0.9153 ------------------------------------------------------------- 1A -> 4A = 0.492852 1A -> 7A = 0.494791 1A -> 10A = -0.103051 1B -> 4B = -0.492852 1B -> 7B = -0.494791 1B -> 10B = 0.103051 ------------------------------------------------------------- Excitation n. 12: 17.649074 eV f = 0.0000 = 0.7816 ------------------------------------------------------------- 1A -> 4A = 0.127059 1A -> 7A = 0.680825 1A -> 10A = -0.125638 1B -> 4B = 0.127059 1B -> 7B = 0.680825 1B -> 10B = -0.125638 ------------------------------------------------------------- Excitation n. 13: 22.207442 eV f = 0.0064 = 1.0837 ------------------------------------------------------------- 1A -> 5A = 0.108017 1A -> 6A = -0.181124 1A -> 8A = -0.629000 1A -> 9A = 0.243765 1B -> 6B = -0.204925 1B -> 8B = 0.602730 1B -> 9B = -0.302950 ------------------------------------------------------------- Excitation n. 14: 22.207442 eV f = 0.0064 = 1.0837 ------------------------------------------------------------- 1A -> 5A = 0.181124 1A -> 6A = 0.108017 1A -> 8A = -0.243765 1A -> 9A = -0.629000 1B -> 5B = 0.204925 1B -> 8B = -0.302950 1B -> 9B = -0.602730 ------------------------------------------------------------- Excitation n. 15: 22.356419 eV f = 0.0000 = 0.8986 ------------------------------------------------------------- 1A -> 5A = -0.101184 1A -> 6A = 0.145457 1A -> 8A = 0.653776 1A -> 9A = -0.202009 1B -> 6B = -0.174686 1B -> 8B = 0.588383 1B -> 9B = -0.349336 ------------------------------------------------------------- Excitation n. 16: 22.356419 eV f = 0.0000 = 0.8986 ------------------------------------------------------------- 1A -> 5A = 0.145457 1A -> 6A = 0.101184 1A -> 8A = -0.202009 1A -> 9A = -0.653776 1B -> 5B = -0.174686 1B -> 8B = 0.349336 1B -> 9B = 0.588383 ------------------------------------------------------------- Excitation n. 17: 26.744560 eV f = 0.0000 = 1.1680 ------------------------------------------------------------- 1A -> 7A = -0.121040 1A -> 10A = -0.691586 1B -> 7B = -0.121040 1B -> 10B = -0.691586 ------------------------------------------------------------- Excitation n. 18: 26.974880 eV f = 0.0428 = 0.8293 ------------------------------------------------------------- 1A -> 7A = 0.119566 1A -> 10A = 0.692475 1B -> 7B = -0.119566 1B -> 10B = -0.692475 ------------------------------------------------------------- Excitation n. 19: 34.076837 eV f = 0.0006 = 1.0639 ------------------------------------------------------------- 1A -> 11A = -0.691346 1A -> 12A = 0.129715 1B -> 11B = 0.691346 1B -> 12B = -0.129715 ------------------------------------------------------------- Excitation n. 20: 34.193930 eV f = 0.0000 = 0.9531 ------------------------------------------------------------- 1A -> 11A = 0.685076 1A -> 12A = -0.160908 1B -> 11B = 0.685076 1B -> 12B = -0.160908 Thomas-Reiche-Kuhn sum rule = 2.114699 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 Tr@BSE@UG0W0 correlation energy = 0.0000000000 Tr@BSE@UG0W0 total energy = -1.0014540893 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.521 seconds Total CPU time for QuAcK = 19.504 seconds