210 significant shell pairs computed in 0.000109 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.498272 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 3.6849659446 ------------------ Nuclear repulsion energy = 0.2713729286 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.169 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9728311895 | -0.6572869175 | 1.000000 | | 2 | -0.9862671979 | -0.6474171761 | 0.023686 | | 3 | -0.9878843289 | -0.6432178758 | 0.008812 | | 4 | -0.9880969738 | -0.6416065940 | 0.003340 | | 5 | -0.9881274056 | -0.6409990346 | 0.001293 | | 6 | -0.9881321207 | -0.6407702563 | 0.000512 | | 7 | -0.9881329058 | -0.6406839655 | 0.000207 | | 8 | -0.9881330447 | -0.6406513510 | 0.000085 | | 9 | -0.9881330704 | -0.6406390004 | 0.000036 | | 10 | -0.9881330754 | -0.6406343155 | 0.000015 | | 11 | -0.9881330763 | -0.6406325357 | 0.000007 | | 12 | -0.9881330765 | -0.6406318587 | 0.000003 | | 13 | -0.9881330766 | -0.6406316010 | 0.000001 | | 14 | -0.9881330766 | -0.6406315027 | 0.000001 | | 15 | -0.9881330766 | -0.6406314652 | 0.000000 | | 16 | -0.9881330766 | -0.6406314509 | 0.000000 | | 17 | -0.9881330766 | -0.6406314454 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5153409092 au One-electron a energy: -1.5153409092 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0488292855 au Kinetic a energy: 1.0488292855 au Kinetic b energy: 0.0000000000 au Potential energy: -2.5641701947 au Potential a energy: -2.5641701947 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2558349041 au Two-electron aa energy: 0.2558349041 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8964663496 au Hartree aa energy: 0.8964663496 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6406314454 au Exchange a energy: -0.6406314454 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2595060051 au Nuclear repulsion: 0.2713729286 au UHF energy: -0.9881330766 au ------------------------------------------------- UHF HOMO a energy: -12.003174 eV UHF LUMO a energy: 6.452472 eV UHF HOMOa-LUMOa gap: 18.455646 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.371775 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000001 0.000001 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.69296121 0.75908825 -0.09722909 0.03361662 0.00000000 2 0.00519318 -0.00161899 -0.16877742 0.19201136 0.00000000 3 0.01027038 0.00804806 1.87182511 -1.87681094 0.00000000 4 0.04623142 0.05720144 -1.23698137 2.00330208 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.19772030 6 0.00000000 0.00000000 0.00000000 0.00000000 0.44352341 7 0.00255446 0.00001045 0.08251307 0.05270402 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.71237983 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.59800049 10 -0.01296580 -0.00496736 -0.29247603 -0.19869584 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.39566564 12 0.00000000 0.00000000 0.00000000 0.00000000 0.88755164 13 -0.00336571 -0.00737820 0.15043787 0.08431321 0.00000000 14 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00011172 17 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025062 19 -0.00043369 0.00041101 -0.01404886 0.01609476 0.00000000 20 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00205649 23 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00461310 25 -0.00224623 -0.00014278 -0.21469131 0.19155726 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.28864715 27 0.00000000 0.00000000 0.00000000 0.00000000 0.28956600 28 0.00213743 0.00044900 0.05546593 0.03666010 0.00000000 29 0.00000000 0.00000000 0.00000000 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58 0.00000000 -0.15063393 0.20524970 3.26217461 -3.39624891 59 -0.00154889 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.21904518 0.50816519 3.20598495 -3.45186048 61 -3.67066586 0.00000000 0.00000000 0.00000000 0.00000000 62 0.22078393 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.54518373 1.78389316 -0.07081136 -0.22734536 64 -1.64157168 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.63098021 0.00000000 0.00000000 0.00000000 0.00000000 67 0.49368787 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.54518373 1.78389316 -0.07081136 -0.22734536 69 0.21935943 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.57174968 3.66302770 -0.03565838 -0.35875058 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.56256259 2 -0.44110851 3 0.23712396 4 0.25978124 5 0.41177222 6 0.41177222 7 0.46501362 8 0.56559269 9 0.56559269 10 0.82393606 11 1.11738769 12 1.17678219 13 1.60315182 14 1.80904740 15 1.80904740 16 1.85707406 17 1.85707406 18 1.89304013 19 1.89304013 20 2.01354424 21 2.03115801 22 2.03115801 23 2.10291332 24 2.10291332 25 2.17621177 26 2.35646025 27 2.35646025 28 2.96473340 29 3.03037471 30 3.10912174 31 4.36376785 32 4.38712076 33 4.38712076 34 4.49910680 35 4.49910680 36 4.74574219 37 5.97848954 38 5.97848954 39 6.01967615 40 6.03892663 41 6.03892663 42 6.05488305 43 6.05488305 44 6.05689911 45 6.05689911 46 6.07082918 47 6.07082918 48 6.15841269 49 6.15841269 50 6.43563833 51 8.02604547 52 8.02604547 53 8.10013077 54 8.10013077 55 8.14862349 56 8.14862349 57 8.17057564 58 8.33367541 59 8.33367541 60 8.91025608 61 9.61055570 62 9.67478664 63 9.68195715 64 9.68195715 65 9.73887953 66 9.73887953 67 9.82711382 68 9.95017802 69 22.39305937 70 23.09447059 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01366249 2 0.10811770 3 0.32738969 4 0.38132258 5 0.48082444 6 0.48082444 7 0.56239568 8 0.63295221 9 0.63295221 10 0.88569742 11 1.22422921 12 1.26142069 13 1.65963967 14 1.88053350 15 1.88053350 16 1.92700857 17 1.92700857 18 1.94035581 19 1.94035581 20 2.07691908 21 2.07691908 22 2.08846948 23 2.14836454 24 2.14836454 25 2.23346897 26 2.40081670 27 2.40081670 28 3.00431449 29 3.10713945 30 3.18845461 31 4.41752039 32 4.43736661 33 4.43736661 34 4.54791017 35 4.54791017 36 4.78995035 37 6.01193952 38 6.01193952 39 6.05297231 40 6.07165900 41 6.07165900 42 6.08735903 43 6.08735903 44 6.08935217 45 6.08935217 46 6.10321507 47 6.10321507 48 6.19064053 49 6.19064053 50 6.47006480 51 8.07225747 52 8.07225747 53 8.14576004 54 8.14576004 55 8.19388160 56 8.19388160 57 8.21593114 58 8.37766120 59 8.37766120 60 8.95108647 61 9.67409516 62 9.72662875 63 9.72662875 64 9.73361892 65 9.78289793 66 9.78289793 67 9.87155005 68 9.99595512 69 22.40563670 70 23.10739961 Total CPU time for UHF = 1.403 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.015 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 | 0.693474 | 18.870388 | | 2 | 0.721725 | 19.639125 | | 3 | 0.828402 | 22.541974 | | 4 | 0.842943 | 22.937657 | | 5 | 0.875025 | 23.810650 | | 6 | 0.875025 | 23.810650 | | 7 | 0.949713 | 25.843000 | | 8 | 0.990456 | 26.951671 | | 9 | 0.990456 | 26.951671 | | 10 | 1.069510 | 29.102862 | | 11 | 1.069510 | 29.102862 | | 12 | 1.069872 | 29.112695 | | 13 | 1.157419 | 31.494969 | | 14 | 1.157419 | 31.494969 | | 15 | 1.303496 | 35.469937 | | 16 | 1.410695 | 38.386977 | | 17 | 1.598777 | 43.504939 | | 18 | 1.638594 | 44.588411 | | 19 | 1.736460 | 47.251493 | | 20 | 1.778579 | 48.397600 | ------------------------------------------------------------- *** 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| -15.308108 0.371775| 0.165291 -0.922676| 0.958821 0.978858| -15.149623 -0.531393| | 2| -12.003174 2.942032| -0.004008 -0.741787| 0.964942 0.982609| -12.007041 2.213146| | 3| 6.452472 8.908727| -0.154947 -0.854024| 0.994349 0.974007| 6.298400 8.076903| | 4| 7.069008 10.376316| -0.137892 -1.159673| 0.994679 0.964082| 6.931849 9.258297| | 5| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672| | 6| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672| | 7| 12.653665 15.303566| -0.451798 -0.838049| 0.985745 0.970290| 12.208307 14.490416| | 8| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232| | 9| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232| | 10| 22.420442 24.101054| -0.508388 -0.733117| 0.976542 0.803744| 21.923980 23.511816| | 11| 30.405668 33.312974| -0.549581 -1.329714| 0.484230 0.715710| 30.139544 32.361285| | 12| 32.021875 34.325005| -1.123800 -0.953795| 0.412190 0.338329| 31.558656 34.002308| | 13| 43.623983 45.161096| -0.322928 0.249640| 0.716909 0.370578| 43.392473 45.253607| | 14| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592| | 15| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592| | 16| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050| | 17| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050| | 18| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717| | 19| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717| | 20| 54.791330 56.515847| -1.636784 -0.615824| 0.588744 0.941364| 53.827683 55.936133| | 21| 55.270625 56.515847| -0.520105 -0.615824| 0.947007 0.941364| 54.778082 55.936133| | 22| 55.270625 56.830149| -0.520105 -1.529839| 0.947007 0.426614| 54.778082 56.177499| | 23| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163| | 24| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163| | 25| 59.217739 60.775786| -1.488571 -0.813706| 0.315485 0.572798| 58.748117 60.309697| | 26| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986| | 27| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986| | 28| 80.674505 81.751561| -3.628719 0.724131| 0.096514 0.070487| 80.324282 81.802603| | 29| 82.460696 84.549571| 2.936120 2.011023| 0.112255 0.243150| 82.790289 85.038551| | 30| 84.603512 86.762269| -0.539045 1.517498| 0.239382 0.109048| 84.474474 86.927750| | 31| 118.744171 120.206853| -0.639054 0.452665| 0.332091 0.133344| 118.531947 120.267213| | 32| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063| | 33| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063| | 34| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138| | 35| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138| | 36| 129.138223 130.341188| -1.054674 -1.130981| 0.696422 0.716661| 128.403725 129.530659| | 37| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983| | 38| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983| | 39| 163.803731 164.709766| -0.352209 -0.429390| 0.815878 0.892529| 163.516372 164.326523| | 40| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018| | 41| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018| | 42| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312| | 43| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312| | 44| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427| | 45| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427| | 46| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674| | 47| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674| | 48| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397| | 49| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397| | 50| 175.122639 176.059431| -0.321850 -2.191922| 0.312237 0.230469| 175.022145 175.554261| | 51| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257| | 52| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257| | 53| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424| | 54| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424| | 55| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059| | 56| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059| | 57| 222.332688 223.566874| -2.549453 -2.865208| 0.511203 0.420107| 221.029399 222.363179| | 58| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755| | 59| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755| | 60| 242.460418 243.571469| -1.814773 -2.006498| 0.267646 0.185989| 241.974701 243.198282| | 61| 261.516541 263.245538| -2.093545 -2.603183| 0.312028 0.578731| 260.863297 261.738995| | 62| 263.264354 264.675050| -2.653783 -1.892429| 0.776337 0.663823| 261.204124 263.418812| | 63| 263.459473 264.675050| -1.756167 -1.892429| 0.808711 0.663823| 262.039241 263.418812| | 64| 263.459473 264.865262| -1.756167 -2.819068| 0.808711 0.581103| 262.039241 263.227094| | 65| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874| | 66| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874| | 67| 267.409388 268.618559| -1.811523 -1.951638| 0.819392 0.704353| 265.925040 267.243917| | 68| 270.758135 272.003794| -1.186075 -1.055084| 0.194657 0.131553| 270.527257 271.864994| | 69| 609.346183 609.688429| -0.849472 -0.852384| 0.972931 0.972732| 608.519705 608.859288| | 70| 628.432554 628.784371| 2.230597 2.106216| 0.059143 0.062358| 628.564478 628.915710| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.531393 eV UG0W0 HOMO-LUMO gap : -0.531393 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.017321 au RPA@UG0W0 correlation energy: -0.029188 au GM@UG0W0 total energy : -1.043895 au GM@UG0W0 correlation energy: -0.055762 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.011315 | -0.307903 | | 2 | 0.024963 | 0.679290 | | 3 | 0.287632 | 7.826877 | | 4 | 0.331164 | 9.011427 | | 5 | 0.426163 | 11.596481 | | 6 | 0.443063 | 12.056360 | | 7 | 0.540107 | 14.697065 | | 8 | 0.540107 | 14.697065 | | 9 | 0.601580 | 16.369827 | | 10 | 0.601580 | 16.369827 | | 11 | 0.604262 | 16.442816 | | 12 | 0.617291 | 16.797340 | | 13 | 0.642281 | 17.477355 | | 14 | 0.722621 | 19.663525 | | 15 | 0.794962 | 21.632027 | | 16 | 0.794962 | 21.632027 | | 17 | 0.865671 | 23.556118 | | 18 | 0.865671 | 23.556118 | | 19 | 1.001123 | 27.241951 | | 20 | 1.102518 | 30.001039 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -0.307903 eV f = 0.0000 = 0.0093 ------------------------------------------------------------- 1A -> 2B = 0.360259 1A -> 4B = -0.230442 2A -> 1B = -0.858082 2A -> 3B = -0.266258 ------------------------------------------------------------- Excitation n. 2: 0.679290 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = -0.671377 1A -> 3B = -0.239855 2A -> 2B = 0.607987 2A -> 4B = -0.333435 ------------------------------------------------------------- Excitation n. 3: 7.826877 eV f = 0.0000 = 0.1577 ------------------------------------------------------------- 1A -> 1B = 0.664020 1A -> 3B = 0.122677 1A -> 7B = -0.130469 2A -> 2B = 0.719238 ------------------------------------------------------------- Excitation n. 4: 9.011427 eV f = 0.0000 = 0.2042 ------------------------------------------------------------- 1A -> 2B = 0.779382 1A -> 4B = -0.299567 2A -> 1B = 0.481753 2A -> 3B = -0.178016 2A -> 7B = -0.183598 ------------------------------------------------------------- Excitation n. 5: 11.596481 eV f = 0.0000 = 0.9408 ------------------------------------------------------------- 1A -> 2B = -0.386367 1A -> 4B = -0.266030 2A -> 1B = 0.175639 2A -> 3B = -0.849517 2A -> 7B = 0.117322 ------------------------------------------------------------- Excitation n. 6: 12.056360 eV f = 0.0000 = 0.9732 ------------------------------------------------------------- 1A -> 1B = -0.300269 1A -> 3B = 0.470424 2A -> 2B = 0.292613 2A -> 4B = 0.762778 ------------------------------------------------------------- Excitation n. 7: 14.697065 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.249621 1A -> 9B = 0.169449 2A -> 5B = 0.866214 2A -> 6B = 0.393486 ------------------------------------------------------------- Excitation n. 8: 14.697065 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.169449 1A -> 9B = -0.249621 2A -> 5B = 0.393486 2A -> 6B = -0.866214 ------------------------------------------------------------- Excitation n. 9: 16.369827 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.665931 1A -> 6B = -0.423011 2A -> 8B = 0.563000 2A -> 9B = -0.235338 ------------------------------------------------------------- Excitation n. 10: 16.369827 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.423011 1A -> 6B = 0.665931 2A -> 8B = 0.235338 2A -> 9B = 0.563000 ------------------------------------------------------------- Excitation n. 11: 16.442816 eV f = 0.0000 = 0.9433 ------------------------------------------------------------- 1A -> 1B = -0.131314 1A -> 3B = 0.816191 1A -> 7B = -0.183041 2A -> 2B = -0.119123 2A -> 4B = -0.514880 ------------------------------------------------------------- Excitation n. 12: 16.797340 eV f = 0.0000 = 0.9991 ------------------------------------------------------------- 1A -> 2B = -0.325952 1A -> 4B = -0.482764 1A -> 10B = -0.105524 2A -> 3B = 0.190484 2A -> 7B = -0.777249 ------------------------------------------------------------- Excitation n. 13: 17.477355 eV f = 0.0000 = 0.8614 ------------------------------------------------------------- 1A -> 4B = 0.726260 1A -> 10B = -0.159859 2A -> 3B = -0.360689 2A -> 7B = -0.554302 ------------------------------------------------------------- Excitation n. 14: 19.663525 eV f = 0.0000 = 0.9426 ------------------------------------------------------------- 1A -> 3B = 0.168753 1A -> 7B = 0.919360 2A -> 2B = 0.112949 2A -> 4B = -0.116035 2A -> 10B = 0.304718 ------------------------------------------------------------- Excitation n. 15: 21.632027 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.479161 1A -> 6B = -0.381328 2A -> 8B = -0.691987 2A -> 9B = 0.380021 ------------------------------------------------------------- Excitation n. 16: 21.632027 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.381328 1A -> 6B = -0.479161 2A -> 8B = 0.380021 2A -> 9B = 0.691987 ------------------------------------------------------------- Excitation n. 17: 23.556118 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.476623 1A -> 9B = -0.822388 2A -> 5B = 0.195129 2A -> 6B = 0.233919 ------------------------------------------------------------- Excitation n. 18: 23.556118 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.822388 1A -> 9B = 0.476623 2A -> 5B = 0.233919 2A -> 6B = -0.195129 ------------------------------------------------------------- Excitation n. 19: 27.241951 eV f = 0.0000 = 0.9993 ------------------------------------------------------------- 1A -> 7B = -0.298266 1A -> 11B = 0.122606 2A -> 10B = 0.938290 ------------------------------------------------------------- Excitation n. 20: 30.001039 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 4B = -0.116559 1A -> 10B = -0.943864 2A -> 7B = 0.163470 2A -> 11B = -0.240740 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- 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 = -0.9881330766 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.503 seconds Total CPU time for QuAcK = 18.092 seconds