210 significant shell pairs computed in 0.000155 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.277107 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 = 0.971 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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32.72884220 39 0.00000000 0.00000000 0.00162108 -14.97833662 15.45308024 40 -1.33917048 -0.06065727 0.00000000 0.00000000 0.00000000 41 0.06065727 -1.33917048 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 1.30788857 -0.05723051 0.00710055 43 8.89123846 0.40272558 0.00000000 0.00000000 0.00000000 44 -0.40272558 8.89123846 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -8.22751485 0.21171863 -0.02912662 46 -0.65941975 -0.02986819 0.00000000 0.00000000 0.00000000 47 0.02986819 -0.65941975 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 0.67335922 -0.01344758 0.03645087 49 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00093286 -0.00004225 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798 53 0.00004225 -0.00093286 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 0.03881644 3.44527093 -3.57352847 55 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00075922 0.00003439 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550 59 -0.00003439 0.00075922 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.04976657 3.19035260 -3.37164914 61 -4.98552884 -0.22581781 0.00000000 0.00000000 0.00000000 62 0.10098879 -2.22959628 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293 64 -2.22959628 -0.10098879 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -2.22976671 -0.10099651 0.00000000 0.00000000 0.00000000 67 0.22581781 -4.98552884 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293 69 0.10099651 -2.22976671 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.55488764 -0.10085806 0.00774094 --------------------------------------- UHF spin-up 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 --------------------------------------- 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 = 1.547 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.213 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 | 0.549455 | 14.951441 | | 2 | 0.550039 | 14.967321 | | 3 | 0.795697 | 21.652015 | | 4 | 0.795935 | 21.658498 | | 5 | 0.858702 | 23.366477 | | 6 | 0.859362 | 23.384435 | | 7 | 0.969690 | 26.386618 | | 8 | 0.982344 | 26.730946 | | 9 | 1.026711 | 27.938228 | | 10 | 1.026711 | 27.938228 | | 11 | 1.034267 | 28.143831 | | 12 | 1.034267 | 28.143831 | | 13 | 1.055948 | 28.733813 | | 14 | 1.055948 | 28.733813 | | 15 | 1.056015 | 28.735632 | | 16 | 1.056015 | 28.735632 | | 17 | 1.163948 | 31.672625 | | 18 | 1.164478 | 31.687061 | | 19 | 1.693407 | 46.079959 | | 20 | 1.695060 | 46.124939 | ------------------------------------------------------------- *** 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| -13.603698 -13.603698| 0.026333 0.026333| 0.963622 0.963622| -13.578323 -13.578323| | 2| 1.283668 1.283668| -0.764567 -0.764567| 0.981886 0.981886| 0.532950 0.532950| | 3| 6.834581 6.834581| -0.179313 -0.179313| 0.993380 0.993380| 6.656456 6.656456| | 4| 9.674152 9.674152| -0.977546 -0.977546| 0.968915 0.968915| 8.726992 8.726992| | 5| 12.019184 12.019184| -0.368768 -0.368768| 0.986626 0.986626| 11.655347 11.655347| | 6| 12.956089 12.956089| -0.300533 -0.300533| 0.989988 0.989988| 12.658565 12.658565| | 7| 12.956089 12.956089| -0.300533 -0.300533| 0.989988 0.989988| 12.658565 12.658565| | 8| 14.879410 14.879410| -0.574708 -0.574708| 0.978261 0.978261| 14.317196 14.317196| | 9| 14.879410 14.879410| -0.574708 -0.574708| 0.978261 0.978261| 14.317196 14.317196| | 10| 17.319545 17.319545| -0.584594 -0.584594| 0.957422 0.957422| 16.759842 16.759842| | 11| 30.584698 30.584698| -0.495274 -0.495274| 0.745357 0.745357| 30.215542 30.215542| | 12| 33.282356 33.282356| -0.376312 -0.376312| 0.453419 0.453419| 33.111728 33.111728| | 13| 48.503566 48.503566| -0.880376 -0.880376| 0.663992 0.663992| 47.919003 47.919003| | 14| 49.564853 49.564853| -0.850380 -0.850380| 0.945687 0.945687| 48.760659 48.760659| | 15| 49.564853 49.564853| -0.850380 -0.850380| 0.945687 0.945687| 48.760659 48.760659| | 16| 51.662436 51.662436| -1.056943 -1.056943| 0.931312 0.931312| 50.678091 50.678091| | 17| 51.662436 51.662436| -1.056943 -1.056943| 0.931312 0.931312| 50.678091 50.678091| | 18| 53.670715 53.670715| -0.979169 -0.979169| 0.809897 0.809897| 52.877690 52.877690| | 19| 56.275895 56.275895| -0.569743 -0.569743| 0.954834 0.954834| 55.731885 55.731885| | 20| 56.275895 56.275895| -0.569743 -0.569743| 0.954834 0.954834| 55.731885 55.731885| | 21| 56.288509 56.288509| -0.540025 -0.540025| 0.948256 0.948256| 55.776426 55.776426| | 22| 56.288509 56.288509| -0.540025 -0.540025| 0.948256 0.948256| 55.776426 55.776426| | 23| 56.895544 56.895544| -0.678019 -0.678019| 0.875713 0.875713| 56.301793 56.301793| | 24| 57.493822 57.493822| -0.669738 -0.669738| 0.950098 0.950098| 56.857505 56.857505| | 25| 57.493822 57.493822| -0.669738 -0.669738| 0.950098 0.950098| 56.857505 56.857505| | 26| 57.502324 57.502324| -0.641212 -0.641212| 0.943181 0.943181| 56.897545 56.897545| | 27| 57.502324 57.502324| -0.641212 -0.641212| 0.943181 0.943181| 56.897545 56.897545| | 28| 58.682540 58.682540| -0.860806 -0.860806| 0.711758 0.711758| 58.069854 58.069854| | 29| 82.927603 82.927603| 0.449857 0.449857| 0.629563 0.629563| 83.210817 83.210817| | 30| 85.553986 85.553986| 1.610210 1.610210| 0.125479 0.125479| 85.756033 85.756033| | 31| 119.907460 119.907460| -0.501678 -0.501678| 0.830969 0.830969| 119.490581 119.490581| | 32| 120.438110 120.438110| -0.729727 -0.729727| 0.734863 0.734863| 119.901861 119.901861| | 33| 120.438110 120.438110| -0.729727 -0.729727| 0.734863 0.734863| 119.901861 119.901861| | 34| 122.037728 122.037728| -0.782408 -0.782408| 0.843780 0.843780| 121.377547 121.377547| | 35| 122.037728 122.037728| -0.782408 -0.782408| 0.843780 0.843780| 121.377547 121.377547| | 36| 125.112010 125.112010| -0.817038 -0.817038| 0.855800 0.855800| 124.412789 124.412789| | 37| 164.763104 164.763104| -0.778955 -0.778955| 0.959045 0.959045| 164.016052 164.016052| | 38| 164.763104 164.763104| -0.778955 -0.778955| 0.959045 0.959045| 164.016052 164.016052| | 39| 164.763133 164.763133| -0.777360 -0.777360| 0.958996 0.958996| 164.017649 164.017649| | 40| 164.763133 164.763133| -0.777360 -0.777360| 0.958996 0.958996| 164.017649 164.017649| | 41| 164.763370 164.763370| -0.775355 -0.775355| 0.958867 0.958867| 164.019908 164.019908| | 42| 164.763370 164.763370| -0.775355 -0.775355| 0.958867 0.958867| 164.019908 164.019908| | 43| 164.776948 164.776948| -0.774782 -0.774782| 0.958284 0.958284| 164.034488 164.034488| | 44| 165.625309 165.625309| -0.815694 -0.815694| 0.956881 0.956881| 164.844787 164.844787| | 45| 165.625309 165.625309| -0.815694 -0.815694| 0.956881 0.956881| 164.844787 164.844787| | 46| 165.625338 165.625338| -0.817305 -0.817305| 0.956935 0.956935| 164.843231 164.843231| | 47| 165.625338 165.625338| -0.817305 -0.817305| 0.956935 0.956935| 164.843231 164.843231| | 48| 165.625444 165.625444| -0.813787 -0.813787| 0.956734 0.956734| 164.846867 164.846867| | 49| 165.625444 165.625444| -0.813787 -0.813787| 0.956734 0.956734| 164.846867 164.846867| | 50| 165.638598 165.638598| -0.814878 -0.814878| 0.951613 0.951613| 164.863149 164.863149| | 51| 220.976690 220.976690| -2.246223 -2.246223| 0.865669 0.865669| 219.032204 219.032204| | 52| 220.976690 220.976690| -2.246223 -2.246223| 0.865669 0.865669| 219.032204 219.032204| | 53| 220.977865 220.977865| -2.224315 -2.224315| 0.862644 0.862644| 219.059074 219.059074| | 54| 220.977865 220.977865| -2.224315 -2.224315| 0.862644 0.862644| 219.059074 219.059074| | 55| 221.090985 221.090985| -2.228060 -2.228060| 0.860170 0.860170| 219.174474 219.174474| | 56| 222.177223 222.177223| -2.341238 -2.341238| 0.858830 0.858830| 220.166499 220.166499| | 57| 222.177223 222.177223| -2.341238 -2.341238| 0.858830 0.858830| 220.166499 220.166499| | 58| 222.178659 222.178659| -2.320068 -2.320068| 0.857365 0.857365| 220.189513 220.189513| | 59| 222.178659 222.178659| -2.320068 -2.320068| 0.857365 0.857365| 220.189513 220.189513| | 60| 222.337033 222.337033| -2.326819 -2.326819| 0.828605 0.828605| 220.409019 220.409019| | 61| 262.120477 262.120477| -2.734963 -2.734963| 0.880346 0.880346| 259.712764 259.712764| | 62| 263.830178 263.830178| -2.065982 -2.065982| 0.867859 0.867859| 262.037197 262.037197| | 63| 263.919245 263.919245| -1.717915 -1.717915| 0.928262 0.928262| 262.324570 262.324570| | 64| 263.919245 263.919245| -1.717915 -1.717915| 0.928262 0.928262| 262.324570 262.324570| | 65| 264.296423 264.296423| -2.846028 -2.846028| 0.508900 0.508900| 262.848079 262.848079| | 66| 265.172217 265.172217| -1.793208 -1.793208| 0.924445 0.924445| 263.514496 263.514496| | 67| 265.172217 265.172217| -1.793208 -1.793208| 0.924445 0.924445| 263.514496 263.514496| | 68| 266.453477 266.453477| -1.876672 -1.876672| 0.871991 0.871991| 264.817036 264.817036| | 69| 604.109994 604.109994| -0.824077 -0.824077| 0.973550 0.973550| 603.307714 603.307714| | 70| 617.321963 617.321963| -1.728556 -1.728556| 0.804231 0.804231| 615.931806 615.931806| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.578323 eV UG0W0 LUMO energy: 0.532950 eV UG0W0 HOMO-LUMO gap : 14.111274 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028345 au RPA@UG0W0 correlation energy: -0.028378 au GM@UG0W0 total energy : -1.054220 au GM@UG0W0 correlation energy: -0.054252 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.349387 | 9.507297 | | 2 | 0.349893 | 9.521062 | | 3 | 0.484383 | 13.180738 | | 4 | 0.486319 | 13.233419 | | 5 | 0.577456 | 15.713388 | | 6 | 0.590601 | 16.071063 | | 7 | 0.603855 | 16.431739 | | 8 | 0.603855 | 16.431739 | | 9 | 0.612170 | 16.657990 | | 10 | 0.612170 | 16.657990 | | 11 | 0.691965 | 18.829326 | | 12 | 0.694190 | 18.889868 | | 13 | 0.862891 | 23.480446 | | 14 | 0.862891 | 23.480446 | | 15 | 0.863126 | 23.486845 | | 16 | 0.863126 | 23.486845 | | 17 | 0.897490 | 24.421953 | | 18 | 0.899725 | 24.482776 | | 19 | 1.243574 | 33.839379 | | 20 | 1.243843 | 33.846691 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.515728 0.265976 0.062042 3 -0.000000 0.000000 -0.306011 0.093643 0.030239 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 -0.000000 0.000000 -1.153934 1.331565 0.512614 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 -0.818624 1.055994 0.000000 1.785268 0.728591 10 1.055994 0.818624 -0.000000 1.785268 0.728591 11 -0.000000 0.000000 -0.358381 0.128437 0.059249 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.001393 0.009576 0.000000 0.000094 0.000054 14 0.009576 0.001393 0.000000 0.000094 0.000054 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 0.194151 0.037694 0.022610 19 0.000000 0.000000 -0.001700 0.000003 0.000002 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.507297 eV f = 0.0000 = 0.2402 ------------------------------------------------------------- 1A -> 2A = -0.698563 1B -> 2B = -0.698563 ------------------------------------------------------------- Excitation n. 2: 9.521062 eV f = 0.0620 = 0.2571 ------------------------------------------------------------- 1A -> 2A = -0.698940 1B -> 2B = 0.698940 ------------------------------------------------------------- Excitation n. 3: 13.180738 eV f = 0.0302 = 0.9768 ------------------------------------------------------------- 1A -> 3A = -0.697664 1B -> 3B = 0.697664 ------------------------------------------------------------- Excitation n. 4: 13.233419 eV f = 0.0000 = 0.9794 ------------------------------------------------------------- 1A -> 3A = 0.697634 1B -> 3B = 0.697634 ------------------------------------------------------------- Excitation n. 5: 15.713388 eV f = 0.5126 = 0.9098 ------------------------------------------------------------- 1A -> 4A = 0.445847 1A -> 5A = -0.502509 1A -> 10A = 0.191520 1B -> 4B = 0.445847 1B -> 5B = 0.502509 1B -> 10B = 0.191520 ------------------------------------------------------------- Excitation n. 6: 16.071063 eV f = 0.0000 = 0.8732 ------------------------------------------------------------- 1A -> 4A = 0.472388 1A -> 5A = -0.483733 1A -> 10A = 0.189367 1B -> 4B = -0.472388 1B -> 5B = -0.483733 1B -> 10B = -0.189367 ------------------------------------------------------------- Excitation n. 7: 16.431739 eV f = 0.0000 = 1.0049 ------------------------------------------------------------- 1A -> 6A = 0.699379 1B -> 6B = -0.690721 1B -> 7B = -0.115816 ------------------------------------------------------------- Excitation n. 8: 16.431739 eV f = 0.0000 = 1.0049 ------------------------------------------------------------- 1A -> 7A = -0.699379 1B -> 6B = -0.115816 1B -> 7B = 0.690721 ------------------------------------------------------------- Excitation n. 9: 16.657990 eV f = 0.7286 = 0.9966 ------------------------------------------------------------- 1A -> 6A = -0.698007 1B -> 6B = -0.689609 1B -> 7B = -0.114499 ------------------------------------------------------------- Excitation n. 10: 16.657990 eV f = 0.7286 = 0.9966 ------------------------------------------------------------- 1A -> 7A = -0.698007 1B -> 6B = 0.114499 1B -> 7B = -0.689609 ------------------------------------------------------------- Excitation n. 11: 18.829326 eV f = 0.0592 = 0.9064 ------------------------------------------------------------- 1A -> 4A = -0.545113 1A -> 5A = -0.437654 1B -> 4B = -0.545113 1B -> 5B = 0.437654 ------------------------------------------------------------- Excitation n. 12: 18.889868 eV f = 0.0000 = 0.9002 ------------------------------------------------------------- 1A -> 4A = -0.522458 1A -> 5A = -0.462745 1A -> 10A = 0.101731 1B -> 4B = 0.522458 1B -> 5B = -0.462745 1B -> 10B = -0.101731 ------------------------------------------------------------- Excitation n. 13: 23.480446 eV f = 0.0001 = 1.0034 ------------------------------------------------------------- 1A -> 8A = 0.696815 1B -> 9B = -0.696837 ------------------------------------------------------------- Excitation n. 14: 23.480446 eV f = 0.0001 = 1.0034 ------------------------------------------------------------- 1A -> 9A = -0.696815 1B -> 8B = 0.696837 ------------------------------------------------------------- Excitation n. 15: 23.486845 eV f = 0.0000 = 0.9952 ------------------------------------------------------------- 1A -> 8A = -0.695620 1B -> 9B = -0.699843 ------------------------------------------------------------- Excitation n. 16: 23.486845 eV f = 0.0000 = 0.9952 ------------------------------------------------------------- 1A -> 9A = 0.695620 1B -> 8B = 0.699843 ------------------------------------------------------------- Excitation n. 17: 24.421953 eV f = 0.0000 = 1.0251 ------------------------------------------------------------- 1A -> 5A = 0.206790 1A -> 10A = 0.672317 1B -> 5B = 0.206790 1B -> 10B = -0.672317 ------------------------------------------------------------- Excitation n. 18: 24.482776 eV f = 0.0226 = 0.9633 ------------------------------------------------------------- 1A -> 5A = -0.204153 1A -> 10A = -0.673217 1B -> 5B = 0.204153 1B -> 10B = -0.673217 ------------------------------------------------------------- Excitation n. 19: 33.839379 eV f = 0.0000 = 1.0053 ------------------------------------------------------------- 1A -> 11A = -0.701700 1B -> 11B = 0.701700 ------------------------------------------------------------- Excitation n. 20: 33.846691 eV f = 0.0000 = 0.9953 ------------------------------------------------------------- 1A -> 11A = -0.701244 1B -> 11B = -0.701244 Thomas-Reiche-Kuhn sum rule = 2.144047 ------------------------------------------------------------------------------- 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 = -0.9999675562 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.474 seconds Total CPU time for QuAcK = 18.207 seconds