206 significant shell pairs computed in 0.000094 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.785434 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 = 0.832 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 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000 2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000 3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000 4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728 7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823 9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194 10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954 12 0.00000000 0.00000000 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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 = 1.538 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.642 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 | 0.546955 | 14.883397 | | 2 | 0.547028 | 14.885391 | | 3 | 0.787486 | 21.428583 | | 4 | 0.787622 | 21.432289 | | 5 | 0.855479 | 23.278774 | | 6 | 0.856188 | 23.298067 | | 7 | 1.016045 | 27.647983 | | 8 | 1.023189 | 27.842380 | | 9 | 1.037322 | 28.226966 | | 10 | 1.037322 | 28.226966 | | 11 | 1.041911 | 28.351844 | | 12 | 1.041911 | 28.351844 | | 13 | 1.046761 | 28.483828 | | 14 | 1.046761 | 28.483828 | | 15 | 1.047007 | 28.490514 | | 16 | 1.047007 | 28.490514 | | 17 | 1.095325 | 29.805313 | | 18 | 1.096789 | 29.845138 | | 19 | 1.704368 | 46.378214 | | 20 | 1.704588 | 46.384209 | ------------------------------------------------------------- *** 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| -13.604018 -13.604018| 0.014442 0.014442| 0.964332 0.964332| -13.590091 -13.590091| | 2| 1.245603 1.245603| -0.739248 -0.739248| 0.982798 0.982798| 0.519072 0.519072| | 3| 6.641606 6.641606| -0.193074 -0.193074| 0.993169 0.993169| 6.449851 6.449851| | 4| 9.547659 9.547659| -0.916435 -0.916435| 0.971420 0.971420| 8.657415 8.657415| | 5| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531| | 6| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531| | 7| 13.052838 13.052838| -0.372763 -0.372763| 0.986931 0.986931| 12.684947 12.684947| | 8| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717| | 9| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717| | 10| 15.634468 15.634468| -0.594761 -0.594761| 0.930960 0.930960| 15.080769 15.080769| | 11| 30.697317 30.697317| -0.548438 -0.548438| 0.703810 0.703810| 30.311321 30.311321| | 12| 33.259284 33.259284| -0.508141 -0.508141| 0.535238 0.535238| 32.987307 32.987307| | 13| 49.211960 49.211960| -0.804980 -0.804980| 0.937294 0.937294| 48.457457 48.457457| | 14| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692| | 15| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692| | 16| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520| | 17| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520| | 18| 52.748809 52.748809| -1.133166 -1.133166| 0.802808 0.802808| 51.839094 51.839094| | 19| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216| | 20| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216| | 21| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645| | 22| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645| | 23| 56.376008 56.376008| -0.556502 -0.556502| 0.922126 0.922126| 55.862844 55.862844| | 24| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544| | 25| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544| | 26| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598| | 27| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598| | 28| 57.579005 57.579005| -0.668733 -0.668733| 0.933086 0.933086| 56.955020 56.955020| | 29| 83.223285 83.223285| 0.646364 0.646364| 0.574392 0.574392| 83.594551 83.594551| | 30| 85.288297 85.288297| 0.331925 0.331925| 0.687119 0.687119| 85.516369 85.516369| | 31| 119.931506 119.931506| -0.617570 -0.617570| 0.816854 0.816854| 119.427041 119.427041| | 32| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666| | 33| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666| | 34| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820| | 35| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820| | 36| 123.308362 123.308362| -0.779164 -0.779164| 0.876460 0.876460| 122.625456 122.625456| | 37| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936| | 38| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936| | 39| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405| | 40| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405| | 41| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023| | 42| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023| | 43| 164.767434 164.767434| -0.763705 -0.763705| 0.959687 0.959687| 164.034516 164.034516| | 44| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495| | 45| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495| | 46| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724| | 47| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724| | 48| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963| | 49| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963| | 50| 165.630070 165.630070| -0.801906 -0.801906| 0.957318 0.957318| 164.862391 164.862391| | 51| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681| | 52| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681| | 53| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536| | 54| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536| | 55| 221.013516 221.013516| -2.224238 -2.224238| 0.864986 0.864986| 219.089581 219.089581| | 56| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346| | 57| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346| | 58| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068| | 59| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068| | 60| 222.214270 222.214270| -2.326198 -2.326198| 0.837112 0.837112| 220.266982 220.266982| | 61| 262.312940 262.312940| -2.755904 -2.755904| 0.882326 0.882326| 259.881335 259.881335| | 62| 263.647194 263.647194| -1.961658 -1.961658| 0.917638 0.917638| 261.847101 261.847101| | 63| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670| | 64| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670| | 65| 264.100818 264.100818| -2.601407 -2.601407| 0.895116 0.895116| 261.772258 261.772258| | 66| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355| | 67| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355| | 68| 265.773540 265.773540| -1.856877 -1.856877| 0.920970 0.920970| 264.063411 264.063411| | 69| 608.953972 608.953972| -0.932643 -0.932643| 0.967708 0.967708| 608.051446 608.051446| | 70| 612.108126 612.108126| -1.056071 -1.056071| 0.958423 0.958423| 611.095963 611.095963| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.590091 eV UG0W0 LUMO energy: 0.519072 eV UG0W0 HOMO-LUMO gap : 14.109163 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028217 au RPA@UG0W0 correlation energy: -0.028310 au GM@UG0W0 total energy : -1.054055 au GM@UG0W0 correlation energy: -0.054148 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.370260 | 10.075301 | | 2 | 0.370337 | 10.077396 | | 3 | 0.480440 | 13.073450 | | 4 | 0.481094 | 13.091239 | | 5 | 0.582160 | 15.841378 | | 6 | 0.591186 | 16.086996 | | 7 | 0.606112 | 16.493155 | | 8 | 0.606112 | 16.493155 | | 9 | 0.611353 | 16.635768 | | 10 | 0.611353 | 16.635768 | | 11 | 0.713465 | 19.414384 | | 12 | 0.714482 | 19.442048 | | 13 | 0.883843 | 24.050591 | | 14 | 0.883843 | 24.050591 | | 15 | 0.883864 | 24.051158 | | 16 | 0.883864 | 24.051158 | | 17 | 0.886006 | 24.109441 | | 18 | 0.886483 | 24.122429 | | 19 | 1.246801 | 33.927186 | | 20 | 1.246824 | 33.927819 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.353357 0.124861 0.030827 3 -0.000000 -0.000000 0.156099 0.024367 0.007805 4 0.000000 0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -1.227094 1.505760 0.584395 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 -0.616539 1.184415 -0.000000 1.782960 0.726679 10 -1.184415 -0.616539 0.000000 1.782960 0.726679 11 -0.000000 0.000000 0.410549 0.168551 0.080170 12 -0.000000 0.000000 0.000000 0.000000 0.000000 13 -0.015384 -0.002822 0.000000 0.000245 0.000144 14 -0.002822 0.015384 0.000000 0.000245 0.000144 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 0.036154 0.001307 0.000772 19 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 -0.000000 -0.000000 0.009575 0.000092 0.000076 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.075301 eV f = 0.0000 = 0.2660 ------------------------------------------------------------- 1A -> 2A = 0.697348 1A -> 3A = -0.106970 1B -> 2B = -0.697348 1B -> 3B = -0.106970 ------------------------------------------------------------- Excitation n. 2: 10.077396 eV f = 0.0308 = 0.2764 ------------------------------------------------------------- 1A -> 2A = -0.697907 1B -> 2B = -0.697907 ------------------------------------------------------------- Excitation n. 3: 13.073450 eV f = 0.0078 = 0.9531 ------------------------------------------------------------- 1A -> 3A = 0.694997 1B -> 3B = -0.694997 ------------------------------------------------------------- Excitation n. 4: 13.091239 eV f = 0.0000 = 0.9527 ------------------------------------------------------------- 1A -> 2A = -0.103765 1A -> 3A = -0.694070 1B -> 2B = 0.103765 1B -> 3B = -0.694070 ------------------------------------------------------------- Excitation n. 5: 15.841378 eV f = 0.5844 = 0.9192 ------------------------------------------------------------- 1A -> 4A = 0.461107 1A -> 7A = 0.496870 1A -> 10A = -0.183748 1B -> 4B = 0.461107 1B -> 7B = 0.496870 1B -> 10B = -0.183748 ------------------------------------------------------------- Excitation n. 6: 16.086996 eV f = 0.0000 = 0.9159 ------------------------------------------------------------- 1A -> 4A = -0.474259 1A -> 7A = -0.486003 1A -> 10A = 0.183566 1B -> 4B = 0.474259 1B -> 7B = 0.486003 1B -> 10B = -0.183566 ------------------------------------------------------------- Excitation n. 7: 16.493155 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 5A = -0.642898 1A -> 6A = -0.292085 1B -> 5B = -0.652385 1B -> 6B = -0.270233 ------------------------------------------------------------- Excitation n. 8: 16.493155 eV f = 0.0000 = 1.0006 ------------------------------------------------------------- 1A -> 5A = 0.292085 1A -> 6A = -0.642898 1B -> 5B = -0.270233 1B -> 6B = 0.652385 ------------------------------------------------------------- Excitation n. 9: 16.635768 eV f = 0.7267 = 0.9997 ------------------------------------------------------------- 1A -> 5A = 0.622397 1A -> 6A = 0.333241 1B -> 5B = -0.668453 1B -> 6B = -0.227153 ------------------------------------------------------------- Excitation n. 10: 16.635768 eV f = 0.7267 = 0.9997 ------------------------------------------------------------- 1A -> 5A = 0.333241 1A -> 6A = -0.622397 1B -> 5B = 0.227153 1B -> 6B = -0.668453 ------------------------------------------------------------- Excitation n. 11: 19.414384 eV f = 0.0802 = 0.8734 ------------------------------------------------------------- 1A -> 4A = 0.532556 1A -> 7A = -0.442755 1A -> 10A = 0.137016 1B -> 4B = 0.532556 1B -> 7B = -0.442755 1B -> 10B = 0.137016 ------------------------------------------------------------- Excitation n. 12: 19.442048 eV f = 0.0000 = 0.8770 ------------------------------------------------------------- 1A -> 4A = 0.521036 1A -> 7A = -0.453876 1A -> 10A = 0.144455 1B -> 4B = -0.521036 1B -> 7B = 0.453876 1B -> 10B = -0.144455 ------------------------------------------------------------- Excitation n. 13: 24.050591 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = 0.378628 1A -> 9A = -0.596432 1B -> 8B = -0.705419 ------------------------------------------------------------- Excitation n. 14: 24.050591 eV f = 0.0001 = 1.0003 ------------------------------------------------------------- 1A -> 8A = -0.596432 1A -> 9A = -0.378628 1B -> 9B = -0.705419 ------------------------------------------------------------- Excitation n. 15: 24.051158 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 8A = -0.447043 1A -> 9A = 0.547225 1B -> 8B = -0.705123 ------------------------------------------------------------- Excitation n. 16: 24.051158 eV f = 0.0000 = 0.9994 ------------------------------------------------------------- 1A -> 8A = -0.547225 1A -> 9A = -0.447043 1B -> 9B = 0.705123 ------------------------------------------------------------- Excitation n. 17: 24.109441 eV f = 0.0000 = 1.0026 ------------------------------------------------------------- 1A -> 7A = 0.230585 1A -> 10A = 0.665631 1B -> 7B = -0.230585 1B -> 10B = -0.665631 ------------------------------------------------------------- Excitation n. 18: 24.122429 eV f = 0.0008 = 0.9911 ------------------------------------------------------------- 1A -> 7A = 0.225810 1A -> 10A = 0.667207 1B -> 7B = 0.225810 1B -> 10B = 0.667207 ------------------------------------------------------------- Excitation n. 19: 33.927186 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 11A = 0.704396 1B -> 11B = -0.704396 ------------------------------------------------------------- Excitation n. 20: 33.927819 eV f = 0.0001 = 0.9998 ------------------------------------------------------------- 1A -> 11A = -0.704366 1B -> 11B = -0.704366 Thomas-Reiche-Kuhn sum rule = 2.157692 ------------------------------------------------------------------------------- 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 = -0.9999067524 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.510 seconds Total CPU time for QuAcK = 18.525 seconds