209 significant shell pairs computed in 0.000115 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.006032 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 = 0.859 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 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -1.01076236 -0.05017301 -0.05831042 0.05855263 -0.03438465 2 0.00495942 0.00499143 -0.23534379 0.05604983 -0.00182867 3 0.00766385 -0.09909293 2.54008736 -0.47292638 0.15407572 4 0.00267370 0.05626591 -1.98527390 0.40073814 -0.06702953 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000951 0.01640001 0.00884011 -0.16439487 0.64020536 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00003620 -0.05781127 -0.03177236 0.59154848 -2.31354458 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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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 = 1.501 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.048 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 | 0.547767 | 14.905501 | | 2 | 0.547949 | 14.910454 | | 3 | 0.790839 | 21.519828 | | 4 | 0.790956 | 21.523016 | | 5 | 0.855935 | 23.291189 | | 6 | 0.856765 | 23.313756 | | 7 | 0.999530 | 27.198600 | | 8 | 1.008426 | 27.440662 | | 9 | 1.034402 | 28.147508 | | 10 | 1.034402 | 28.147508 | | 11 | 1.039836 | 28.295384 | | 12 | 1.039836 | 28.295384 | | 13 | 1.049217 | 28.550637 | | 14 | 1.049217 | 28.550637 | | 15 | 1.049498 | 28.558300 | | 16 | 1.049498 | 28.558300 | | 17 | 1.119418 | 30.460921 | | 18 | 1.120618 | 30.493565 | | 19 | 1.705313 | 46.403923 | | 20 | 1.705324 | 46.404236 | ------------------------------------------------------------- *** 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| -13.603962 -13.603962| 0.017993 0.017993| 0.964129 0.964129| -13.586615 -13.586615| | 2| 1.257173 1.257173| -0.747462 -0.747462| 0.982508 0.982508| 0.522786 0.522786| | 3| 6.717640 6.717640| -0.188586 -0.188586| 0.993227 0.993227| 6.530331 6.530331| | 4| 9.567046 9.567046| -0.933719 -0.933719| 0.970734 0.970734| 8.660653 8.660653| | 5| 12.724683 12.724683| -0.376669 -0.376669| 0.986619 0.986619| 12.353055 12.353055| | 6| 13.002989 13.002989| -0.289537 -0.289537| 0.990488 0.990488| 12.716206 12.716206| | 7| 13.002989 13.002989| -0.289537 -0.289537| 0.990488 0.990488| 12.716206 12.716206| | 8| 14.833755 14.833755| -0.570265 -0.570265| 0.978526 0.978526| 14.275735 14.275735| | 9| 14.833755 14.833755| -0.570265 -0.570265| 0.978526 0.978526| 14.275735 14.275735| | 10| 16.195310 16.195310| -0.527653 -0.527653| 0.858614 0.858614| 15.742260 15.742260| | 11| 30.711236 30.711236| -0.504953 -0.504953| 0.788113 0.788113| 30.313277 30.313277| | 12| 33.277722 33.277722| -0.527569 -0.527569| 0.547199 0.547199| 32.989037 32.989037| | 13| 48.775197 48.775197| -0.748217 -0.748217| 0.922769 0.922769| 48.084766 48.084766| | 14| 49.646515 49.646515| -0.844693 -0.844693| 0.947372 0.947372| 48.846277 48.846277| | 15| 49.646515 49.646515| -0.844693 -0.844693| 0.947372 0.947372| 48.846277 48.846277| | 16| 51.580421 51.580421| -1.042278 -1.042278| 0.932213 0.932213| 50.608796 50.608796| | 17| 51.580421 51.580421| -1.042278 -1.042278| 0.932213 0.932213| 50.608796 50.608796| | 18| 53.390580 53.390580| -1.107159 -1.107159| 0.804629 0.804629| 52.499728 52.499728| | 19| 56.276709 56.276709| -0.561998 -0.561998| 0.955377 0.955377| 55.739788 55.739788| | 20| 56.276709 56.276709| -0.561998 -0.561998| 0.955377 0.955377| 55.739788 55.739788| | 21| 56.277933 56.277933| -0.547342 -0.547342| 0.952336 0.952336| 55.756680 55.756680| | 22| 56.277933 56.277933| -0.547342 -0.547342| 0.952336 0.952336| 55.756680 55.756680| | 23| 56.510985 56.510985| -0.601247 -0.601247| 0.903541 0.903541| 55.967734 55.967734| | 24| 57.495188 57.495188| -0.661894 -0.661894| 0.950626 0.950626| 56.865974 56.865974| | 25| 57.495188 57.495188| -0.661894 -0.661894| 0.950626 0.950626| 56.865974 56.865974| | 26| 57.495734 57.495734| -0.651251 -0.651251| 0.945949 0.945949| 56.879683 56.879683| | 27| 57.495734 57.495734| -0.651251 -0.651251| 0.945949 0.945949| 56.879683 56.879683| | 28| 57.700102 57.700102| -0.716847 -0.716847| 0.821699 0.821699| 57.111070 57.111070| | 29| 83.169188 83.169188| 0.121337 0.121337| 0.556803 0.556803| 83.236749 83.236749| | 30| 85.330034 85.330034| 0.472597 0.472597| 0.596024 0.596024| 85.611713 85.611713| | 31| 119.596844 119.596844| -0.576950 -0.576950| 0.878530 0.878530| 119.089976 119.089976| | 32| 120.526700 120.526700| -0.742819 -0.742819| 0.695802 0.695802| 120.009845 120.009845| | 33| 120.526700 120.526700| -0.742819 -0.742819| 0.695802 0.695802| 120.009845 120.009845| | 34| 121.925722 121.925722| -0.759044 -0.759044| 0.862984 0.862984| 121.270679 121.270679| | 35| 121.925722 121.925722| -0.759044 -0.759044| 0.862984 0.862984| 121.270679 121.270679| | 36| 124.130589 124.130589| -0.830350 -0.830350| 0.902500 0.902500| 123.381198 123.381198| | 37| 164.764626 164.764626| -0.769039 -0.769039| 0.959581 0.959581| 164.026670 164.026670| | 38| 164.764626 164.764626| -0.769039 -0.769039| 0.959581 0.959581| 164.026670 164.026670| | 39| 164.764658 164.764658| -0.768369 -0.768369| 0.959560 0.959560| 164.027362 164.027362| | 40| 164.764658 164.764658| -0.768369 -0.768369| 0.959560 0.959560| 164.027362 164.027362| | 41| 164.764671 164.764671| -0.767527 -0.767527| 0.959510 0.959510| 164.028221 164.028221| | 42| 164.764671 164.764671| -0.767527 -0.767527| 0.959510 0.959510| 164.028221 164.028221| | 43| 164.768230 164.768230| -0.767217 -0.767217| 0.959351 0.959351| 164.032199 164.032199| | 44| 165.627222 165.627222| -0.807416 -0.807416| 0.957467 0.957467| 164.854148 164.854148| | 45| 165.627222 165.627222| -0.807416 -0.807416| 0.957467 0.957467| 164.854148 164.854148| | 46| 165.627224 165.627224| -0.806110 -0.806110| 0.956895 0.956895| 164.855862 164.855862| | 47| 165.627224 165.627224| -0.806110 -0.806110| 0.956895 0.956895| 164.855862 164.855862| | 48| 165.627238 165.627238| -0.806740 -0.806740| 0.957442 0.957442| 164.854831 164.854831| | 49| 165.627238 165.627238| -0.806740 -0.806740| 0.957442 0.957442| 164.854831 164.854831| | 50| 165.630696 165.630696| -0.805698 -0.805698| 0.956685 0.956685| 164.859897 164.859897| | 51| 220.978788 220.978788| -2.237618 -2.237618| 0.866613 0.866613| 219.039638 219.039638| | 52| 220.978788 220.978788| -2.237618 -2.237618| 0.866613 0.866613| 219.039638 219.039638| | 53| 220.978918 220.978918| -2.227637 -2.227637| 0.864749 0.864749| 219.052572 219.052572| | 54| 220.978918 220.978918| -2.227637 -2.227637| 0.864749 0.864749| 219.052572 219.052572| | 55| 221.034206 221.034206| -2.230979 -2.230979| 0.863252 0.863252| 219.108308 219.108308| | 56| 222.179837 222.179837| -2.332226 -2.332226| 0.859936 0.859936| 220.174271 220.174271| | 57| 222.179837 222.179837| -2.332226 -2.332226| 0.859936 0.859936| 220.174271 220.174271| | 58| 222.179930 222.179930| -2.322156 -2.322156| 0.858811 0.858811| 220.185637 220.185637| | 59| 222.179930 222.179930| -2.322156 -2.322156| 0.858811 0.858811| 220.185637 220.185637| | 60| 222.236396 222.236396| -2.327356 -2.327356| 0.854548 0.854548| 220.247559 220.247559| | 61| 262.309830 262.309830| -2.945605 -2.945605| 0.510977 0.510977| 260.804693 260.804693| | 62| 263.647344 263.647344| -1.681459 -1.681459| 0.929192 0.929192| 262.084946 262.084946| | 63| 263.943570 263.943570| -1.710217 -1.710217| 0.928851 0.928851| 262.355032 262.355032| | 64| 263.943570 263.943570| -1.710217 -1.710217| 0.928851 0.928851| 262.355032 262.355032| | 65| 264.034526 264.034526| -2.887463 -2.887463| 0.870704 0.870704| 261.520400 261.520400| | 66| 265.139349 265.139349| -1.780093 -1.780093| 0.925410 0.925410| 263.492033 263.492033| | 67| 265.139349 265.139349| -1.780093 -1.780093| 0.925410 0.925410| 263.492033 263.492033| | 68| 266.093085 266.093085| -1.850066 -1.850066| 0.918071 0.918071| 264.394592 264.394592| | 69| 607.033597 607.033597| -0.880955 -0.880955| 0.970768 0.970768| 606.178394 606.178394| | 70| 614.193866 614.193866| -1.190116 -1.190116| 0.944669 0.944669| 613.069600 613.069600| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.586615 eV UG0W0 LUMO energy: 0.522786 eV UG0W0 HOMO-LUMO gap : 14.109401 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028252 au RPA@UG0W0 correlation energy: -0.028332 au GM@UG0W0 total energy : -1.054095 au GM@UG0W0 correlation energy: -0.054175 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.362271 | 9.857890 | | 2 | 0.362421 | 9.861991 | | 3 | 0.482379 | 13.126211 | | 4 | 0.483356 | 13.152800 | | 5 | 0.579127 | 15.758861 | | 6 | 0.589489 | 16.040822 | | 7 | 0.605504 | 16.476610 | | 8 | 0.605504 | 16.476610 | | 9 | 0.611733 | 16.646095 | | 10 | 0.611733 | 16.646095 | | 11 | 0.709249 | 19.299648 | | 12 | 0.710818 | 19.342339 | | 13 | 0.876052 | 23.838583 | | 14 | 0.876052 | 23.838583 | | 15 | 0.876110 | 23.840174 | | 16 | 0.876110 | 23.840174 | | 17 | 0.890137 | 24.221872 | | 18 | 0.891156 | 24.249588 | | 19 | 1.246227 | 33.911563 | | 20 | 1.246233 | 33.911724 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.415353 0.172518 0.041683 3 0.000000 0.000000 -0.205796 0.042352 0.013620 4 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 -0.000000 1.199497 1.438792 0.555496 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 -1.289274 0.348239 0.000000 1.783499 0.727350 10 0.348239 1.289274 0.000000 1.783499 0.727350 11 -0.000000 -0.000000 0.416009 0.173064 0.081830 12 0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.005972 -0.014906 -0.000000 0.000258 0.000151 14 0.014906 -0.005972 0.000000 0.000258 0.000151 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 0.100711 0.010143 0.006026 19 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 -0.000000 -0.000000 -0.007395 0.000055 0.000045 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.857890 eV f = 0.0000 = 0.2581 ------------------------------------------------------------- 1A -> 2A = 0.697810 1A -> 3A = -0.100049 1B -> 2B = 0.697810 1B -> 3B = -0.100049 ------------------------------------------------------------- Excitation n. 2: 9.861991 eV f = 0.0417 = 0.2713 ------------------------------------------------------------- 1A -> 2A = -0.698352 1B -> 2B = 0.698352 ------------------------------------------------------------- Excitation n. 3: 13.126211 eV f = 0.0136 = 0.9617 ------------------------------------------------------------- 1A -> 3A = 0.696375 1B -> 3B = -0.696375 ------------------------------------------------------------- Excitation n. 4: 13.152800 eV f = 0.0000 = 0.9620 ------------------------------------------------------------- 1A -> 3A = -0.695512 1B -> 3B = -0.695512 ------------------------------------------------------------- Excitation n. 5: 15.758861 eV f = 0.5555 = 0.9079 ------------------------------------------------------------- 1A -> 4A = 0.475294 1A -> 5A = -0.476507 1A -> 10A = -0.196382 1B -> 4B = -0.475294 1B -> 5B = 0.476507 1B -> 10B = -0.196382 ------------------------------------------------------------- Excitation n. 6: 16.040822 eV f = 0.0000 = 0.8972 ------------------------------------------------------------- 1A -> 4A = -0.492058 1A -> 5A = 0.462511 1A -> 10A = 0.194985 1B -> 4B = -0.492058 1B -> 5B = 0.462511 1B -> 10B = -0.194985 ------------------------------------------------------------- Excitation n. 7: 16.476610 eV f = 0.0000 = 1.0014 ------------------------------------------------------------- 1A -> 7A = 0.701740 1B -> 6B = -0.324808 1B -> 7B = -0.625836 ------------------------------------------------------------- Excitation n. 8: 16.476610 eV f = 0.0000 = 1.0014 ------------------------------------------------------------- 1A -> 6A = -0.701740 1B -> 6B = 0.625836 1B -> 7B = -0.324808 ------------------------------------------------------------- Excitation n. 9: 16.646095 eV f = 0.7273 = 0.9991 ------------------------------------------------------------- 1A -> 6A = 0.698990 1B -> 6B = 0.537118 1B -> 7B = -0.456230 ------------------------------------------------------------- Excitation n. 10: 16.646095 eV f = 0.7273 = 0.9991 ------------------------------------------------------------- 1A -> 7A = 0.698990 1B -> 6B = 0.456230 1B -> 7B = 0.537118 ------------------------------------------------------------- Excitation n. 11: 19.299648 eV f = 0.0818 = 0.8895 ------------------------------------------------------------- 1A -> 4A = -0.519939 1A -> 5A = -0.458339 1A -> 10A = -0.134517 1B -> 4B = 0.519939 1B -> 5B = 0.458339 1B -> 10B = -0.134517 ------------------------------------------------------------- Excitation n. 12: 19.342339 eV f = 0.0000 = 0.8896 ------------------------------------------------------------- 1A -> 4A = -0.504393 1A -> 5A = -0.472780 1A -> 10A = -0.143567 1B -> 4B = -0.504393 1B -> 5B = -0.472780 1B -> 10B = 0.143567 ------------------------------------------------------------- Excitation n. 13: 23.838583 eV f = 0.0002 = 1.0009 ------------------------------------------------------------- 1A -> 8A = -0.388806 1A -> 9A = 0.588316 1B -> 8B = -0.194987 1B -> 9B = 0.677692 ------------------------------------------------------------- Excitation n. 14: 23.838583 eV f = 0.0002 = 1.0009 ------------------------------------------------------------- 1A -> 8A = -0.588316 1A -> 9A = -0.388806 1B -> 8B = -0.677692 1B -> 9B = -0.194987 ------------------------------------------------------------- Excitation n. 15: 23.840174 eV f = 0.0000 = 0.9986 ------------------------------------------------------------- 1A -> 8A = -0.636175 1A -> 9A = 0.305139 1B -> 8B = 0.515745 1B -> 9B = -0.481492 ------------------------------------------------------------- Excitation n. 16: 23.840174 eV f = 0.0000 = 0.9986 ------------------------------------------------------------- 1A -> 8A = 0.305139 1A -> 9A = 0.636175 1B -> 8B = -0.481492 1B -> 9B = -0.515745 ------------------------------------------------------------- Excitation n. 17: 24.221872 eV f = 0.0000 = 1.0083 ------------------------------------------------------------- 1A -> 5A = 0.237153 1A -> 10A = -0.662904 1B -> 5B = 0.237153 1B -> 10B = 0.662904 ------------------------------------------------------------- Excitation n. 18: 24.249588 eV f = 0.0060 = 0.9827 ------------------------------------------------------------- 1A -> 5A = 0.232661 1A -> 10A = -0.664449 1B -> 5B = -0.232661 1B -> 10B = -0.664449 ------------------------------------------------------------- Excitation n. 19: 33.911563 eV f = 0.0000 = 1.0001 ------------------------------------------------------------- 1A -> 11A = -0.704803 1B -> 11B = 0.704803 ------------------------------------------------------------- Excitation n. 20: 33.911724 eV f = 0.0000 = 1.0002 ------------------------------------------------------------- 1A -> 11A = -0.704802 1B -> 11B = -0.704802 Thomas-Reiche-Kuhn sum rule = 2.153701 ------------------------------------------------------------------------------- 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 = -0.9999201113 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.468 seconds Total CPU time for QuAcK = 17.878 seconds