210 significant shell pairs computed in 0.000095 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.345657 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 5.9526372952 ------------------ Nuclear repulsion energy = 0.1679927653 ------------------ 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 = 0.908 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9913881726 | -0.6238446646 | 1.000000 | | 2 | -0.9985512550 | -0.6259091950 | 0.015924 | | 3 | -0.9993748093 | -0.6261722491 | 0.006492 | | 4 | -0.9994875937 | -0.6262473924 | 0.002604 | | 5 | -0.9995041115 | -0.6262766411 | 0.001036 | | 6 | -0.9995065921 | -0.6262884960 | 0.000411 | | 7 | -0.9995069687 | -0.6262932713 | 0.000163 | | 8 | -0.9995070263 | -0.6262951792 | 0.000064 | | 9 | -0.9995070352 | -0.6262959373 | 0.000026 | | 10 | -0.9995070365 | -0.6262962376 | 0.000010 | | 11 | -0.9995070367 | -0.6262963563 | 0.000004 | | 12 | -0.9995070368 | -0.6262964032 | 0.000002 | | 13 | -0.9995070368 | -0.6262964217 | 0.000001 | | 14 | -0.9995070368 | -0.6262964290 | 0.000000 | | 15 | -0.9995070368 | -0.6262964318 | 0.000000 | | 16 | -0.9995070368 | -0.6262964330 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3348842059 au One-electron a energy: -1.3348842059 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0031189132 au Kinetic a energy: 1.0031189132 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3380031192 au Potential a energy: -2.3380031192 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1673844039 au Two-electron aa energy: 0.1673844039 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7936808368 au Hartree aa energy: 0.7936808368 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6262964330 au Exchange a energy: -0.6262964330 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1674998021 au Nuclear repulsion: 0.1679927653 au UHF energy: -0.9995070368 au ------------------------------------------------- UHF HOMO a energy: -13.333555 eV UHF LUMO a energy: 6.366333 eV UHF HOMOa-LUMOa gap: 19.699889 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.782891 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 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.70316043 -0.72751409 -0.00595391 -0.07966773 -0.13661752 2 -0.00368508 0.00320831 -0.15033184 -0.18813660 -0.05575319 3 -0.00567851 0.00462578 1.70999047 1.93790837 0.56628870 4 -0.00644753 -0.00285846 -1.25668138 -1.61569573 -0.28058965 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00049069 0.00030161 -0.01219611 0.03633969 0.54559907 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00131019 -0.00058285 0.04009442 -0.12610229 -1.97463783 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00153028 0.00150086 -0.04619634 0.09500402 1.05178212 14 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-3.33528488 59 0.00306152 0.00088815 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.02359201 3.23082916 -3.33322505 61 -1.00659309 3.46979426 0.00000000 0.00000000 0.00000000 62 -1.55173917 -0.45016211 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984 64 -0.45016211 1.55173917 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.45037146 1.55246081 0.00000000 0.00000000 0.00000000 67 -3.46979426 -1.00659309 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.71781836 -0.04577587 -0.00006984 69 -1.55246081 -0.45037146 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.85122687 -0.10803667 -0.00501642 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.51011627 2 -0.48999913 3 0.23395844 4 0.26114829 5 0.40979262 6 0.46495189 7 0.46495189 8 0.49179752 9 0.49179752 10 0.60454010 11 1.10775366 12 1.14327176 13 1.75334173 14 1.80616265 15 1.80616265 16 1.84536331 17 1.84536331 18 1.93691230 19 2.06720483 20 2.06720483 21 2.06826609 22 2.06826609 23 2.06841660 24 2.06841660 25 2.07040078 26 2.07040078 27 2.07071398 28 2.14127581 29 3.02579314 30 3.09155394 31 4.39329255 32 4.41345024 33 4.41345024 34 4.45021645 35 4.45021645 36 4.57363176 37 6.05536272 38 6.05536272 39 6.05537321 40 6.05537321 41 6.05537864 42 6.05537864 43 6.05537980 44 6.05537980 45 6.05541433 46 6.05541433 47 6.05541440 48 6.05541440 49 6.05572541 50 6.05635480 51 8.11919154 52 8.12061409 53 8.12061409 54 8.12136709 55 8.12136709 56 8.12144568 57 8.12144568 58 8.12227395 59 8.12227395 60 8.13573504 61 9.61740006 62 9.66290876 63 9.69002334 64 9.69224046 65 9.69224046 66 9.70998377 67 9.70998377 68 9.76597821 69 22.19224956 70 22.68778071 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02877071 2 0.07074434 3 0.35865512 4 0.36090893 5 0.47338414 6 0.53070424 7 0.53070424 8 0.55888540 9 0.55888540 10 0.67396136 11 1.20194612 12 1.23965420 13 1.82543293 14 1.87581059 15 1.87581059 16 1.91376389 17 1.91376389 18 1.99673499 19 2.11217072 20 2.11217072 21 2.11313003 22 2.11313003 23 2.11327230 24 2.11327230 25 2.11521849 26 2.11521849 27 2.11631032 28 2.19020028 29 3.10267369 30 3.16647637 31 4.44244407 32 4.46206328 33 4.46206328 34 4.49819895 35 4.49819895 36 4.61953508 37 6.08712971 38 6.08712971 39 6.08713214 40 6.08713214 41 6.08714264 42 6.08714264 43 6.08714272 44 6.08714272 45 6.08718099 46 6.08718099 47 6.08718105 48 6.08718105 49 6.08749488 50 6.08810059 51 8.16348524 52 8.16487142 53 8.16487142 54 8.16560964 55 8.16560964 56 8.16568619 57 8.16568619 58 8.16650067 59 8.16650067 60 8.17985308 61 9.67853401 62 9.72469654 63 9.73451114 64 9.73548119 65 9.73548119 66 9.75302667 67 9.75302667 68 9.80838416 69 22.20426756 70 22.69991880 Total CPU time for UHF = 1.274 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.179 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 | 0.742811 | 20.212919 | | 2 | 0.751224 | 20.441850 | | 3 | 0.792170 | 21.556051 | | 4 | 0.800472 | 21.781941 | | 5 | 0.922540 | 25.103581 | | 6 | 0.949759 | 25.844271 | | 7 | 0.970145 | 26.398992 | | 8 | 0.970145 | 26.398992 | | 9 | 0.978334 | 26.621831 | | 10 | 0.978334 | 26.621831 | | 11 | 1.046155 | 28.467335 | | 12 | 1.046155 | 28.467335 | | 13 | 1.046430 | 28.474814 | | 14 | 1.046430 | 28.474814 | | 15 | 1.135893 | 30.909223 | | 16 | 1.148672 | 31.256966 | | 17 | 1.617141 | 44.004652 | | 18 | 1.624584 | 44.207170 | | 19 | 1.703974 | 46.367503 | | 20 | 1.711292 | 46.566631 | ------------------------------------------------------------- *** 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| -13.880971 0.782891| 0.030759 -0.725400| 0.964374 0.983241| -13.851307 0.069648| | 2| -13.333555 1.925052| 0.010173 -0.832177| 0.964253 0.980558| -13.323746 1.109054| | 3| 6.366333 9.759503| -0.173977 -1.055529| 0.993344 0.967597| 6.193514 8.738177| | 4| 7.106207 9.820832| -0.135257 -0.928706| 0.994935 0.971162| 6.971635 8.918908| | 5| 11.151025 12.881439| -0.259639 -0.526138| 0.991300 0.980289| 10.893645 12.365672| | 6| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447| | 7| 12.651985 14.441198| -0.282242 -0.559327| 0.990824 0.979304| 12.372333 13.893447| | 8| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802| | 9| 13.382492 15.208046| -0.301724 -0.592591| 0.990194 0.977478| 13.083727 14.628802| | 10| 16.450374 18.339423| -0.389624 -0.747237| 0.986786 0.961127| 16.065898 17.621233| | 11| 30.143513 32.706620| -0.360596 0.314801| 0.725057 0.410790| 29.882060 32.835937| | 12| 31.110009 33.732709| -0.640913 -0.456010| 0.707086 0.662324| 30.656828 33.430683| | 13| 47.710859 49.672560| -0.662747 -0.230882| 0.930070 0.253871| 47.094458 49.613946| | 14| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383| | 15| 49.148189 51.043406| -0.817162 -1.001911| 0.948182 0.932241| 48.373370 50.109383| | 16| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934| | 17| 50.214893 52.076168| -0.887875 -1.091794| 0.945253 0.929877| 49.375627 51.060934| | 18| 52.706068 54.333927| -0.885161 -1.022043| 0.788829 0.599312| 52.007827 53.721404| | 19| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768| | 20| 56.251509 57.475093| -0.548987 -0.642213| 0.942460 0.942562| 55.734110 56.869768| | 21| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618| | 22| 56.280387 57.501197| -0.564111 -0.664277| 0.955547 0.950776| 55.741352 56.869618| | 23| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684| | 24| 56.284483 57.505068| -0.561194 -0.661089| 0.955330 0.950530| 55.748357 56.876684| | 25| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896| | 26| 56.338475 57.558027| -0.538232 -0.625151| 0.916352 0.940783| 55.845265 56.969896| | 27| 56.346997 57.587737| -0.514055 -0.698208| 0.739962 0.908335| 55.966616 56.953531| | 28| 58.267083 59.598385| -0.600250 -0.377845| 0.724773 0.303315| 57.832037 59.483779| | 29| 82.336025 84.428051| 0.380585 0.072736| 0.510903 0.431937| 82.530467 84.459469| | 30| 84.125468 86.164211| 0.874238 0.341513| 0.331333 0.504335| 84.415131 86.336448| | 31| 119.547579 120.885060| -0.523339 -0.543425| 0.860392 0.864600| 119.097303 120.415215| | 32| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484| | 33| 120.096098 121.418926| -0.676266 -0.713858| 0.810745 0.902760| 119.547819 120.774484| | 34| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670| | 35| 121.096558 122.402228| -0.708465 -0.747499| 0.837756 0.796734| 120.503037 121.806670| | 36| 124.454859 125.703952| -0.780892 -0.850993| 0.924230 0.912433| 123.733135 124.927478| | 37| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770| | 38| 164.774813 165.639236| -0.763140 -0.801445| 0.959535 0.957603| 164.042553 164.871770| | 39| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686| | 40| 164.775098 165.639302| -0.763242 -0.801580| 0.959760 0.957628| 164.042568 164.871686| | 41| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041| | 42| 164.775246 165.639588| -0.764969 -0.803445| 0.959942 0.957810| 164.040920 164.870041| | 43| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023| | 44| 164.775277 165.639590| -0.765007 -0.803466| 0.959942 0.957810| 164.040915 164.870023| | 45| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863| | 46| 164.776217 165.640632| -0.766084 -0.804630| 0.960044 0.957916| 164.040743 164.869863| | 47| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865| | 48| 164.776219 165.640633| -0.766084 -0.804630| 0.960044 0.957916| 164.040744 164.869865| | 49| 164.784682 165.649173| -0.761359 -0.799909| 0.958857 0.957408| 164.054647 164.883334| | 50| 164.801808 165.665655| -0.764132 -0.801777| 0.958117 0.956504| 164.069681 164.898752| | 51| 220.934455 222.139748| -2.142859 -2.263587| 0.705071 0.742176| 219.423589 220.459768| | 52| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051| | 53| 220.973165 222.177468| -2.213285 -2.308791| 0.862798 0.855173| 219.063548 220.203051| | 54| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233| | 55| 220.993655 222.197556| -2.236557 -2.332311| 0.864693 0.857657| 219.059719 220.197233| | 56| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228| | 57| 220.995793 222.199639| -2.236770 -2.332529| 0.864653 0.857615| 219.061764 220.199228| | 58| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120| | 59| 221.018332 222.221802| -2.219369 -2.315079| 0.862509 0.854693| 219.104107 220.243120| | 60| 221.384627 222.585140| -2.247837 -2.344875| 0.844678 0.834377| 219.485929 220.628629| | 61| 261.702785 263.366325| -2.691046 -2.794653| 0.878450 0.869095| 259.338836 260.937506| | 62| 262.941140 264.622471| -3.002688 -2.853446| 0.669691 0.681118| 260.930267 262.678938| | 63| 263.678966 264.889540| -1.686226 -1.787782| 0.881291 0.829896| 262.192909 263.405867| | 64| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965| | 65| 263.739297 264.915937| -1.688585 -1.755880| 0.929925 0.926584| 262.169038 263.288965| | 66| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702| | 67| 264.222117 265.393374| -1.722890 -1.791551| 0.926952 0.924156| 262.625081 263.737702| | 68| 265.745803 266.899728| -1.790580 -1.858163| 0.884486 0.892216| 264.162059 265.241846| | 69| 603.881870 604.208896| -0.815169 -0.818025| 0.974038 0.973832| 603.087864 603.412276| | 70| 617.365959 617.696253| -1.587172 -1.617612| 0.885213 0.850718| 615.960974 616.320121| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.069648 eV UG0W0 HOMO-LUMO gap : 0.069648 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.027849 au RPA@UG0W0 correlation energy: -0.028342 au GM@UG0W0 total energy : -1.053757 au GM@UG0W0 correlation energy: -0.054250 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.022833 | 0.621326 | | 2 | 0.023916 | 0.650798 | | 3 | 0.347724 | 9.462065 | | 4 | 0.348684 | 9.488165 | | 5 | 0.459003 | 12.490102 | | 6 | 0.460648 | 12.534865 | | 7 | 0.577665 | 15.719067 | | 8 | 0.586764 | 15.966667 | | 9 | 0.596751 | 16.238431 | | 10 | 0.596751 | 16.238431 | | 11 | 0.598517 | 16.286473 | | 12 | 0.598517 | 16.286473 | | 13 | 0.686015 | 18.667418 | | 14 | 0.686446 | 18.679149 | | 15 | 0.860902 | 23.426339 | | 16 | 0.860902 | 23.426339 | | 17 | 0.862992 | 23.483214 | | 18 | 0.862992 | 23.483214 | | 19 | 0.891849 | 24.268454 | | 20 | 0.904148 | 24.603114 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.621326 eV f = 0.0000 = 0.0034 ------------------------------------------------------------- 1A -> 2B = -0.601983 1A -> 4B = 0.261791 2A -> 1B = -0.687189 2A -> 3B = -0.299211 ------------------------------------------------------------- Excitation n. 2: 0.650798 eV f = 0.0000 = 1.9968 ------------------------------------------------------------- 1A -> 1B = 0.646139 1A -> 3B = 0.287274 2A -> 2B = 0.645733 2A -> 4B = -0.274753 ------------------------------------------------------------- Excitation n. 3: 9.462065 eV f = 0.0000 = 0.2431 ------------------------------------------------------------- 1A -> 1B = -0.738077 1A -> 3B = 0.104905 1A -> 5B = -0.123769 2A -> 2B = 0.645478 ------------------------------------------------------------- Excitation n. 4: 9.488165 eV f = 0.0000 = 0.2642 ------------------------------------------------------------- 1A -> 2B = -0.660256 1A -> 4B = 0.141283 2A -> 1B = 0.708225 2A -> 3B = -0.163047 2A -> 5B = 0.115264 ------------------------------------------------------------- Excitation n. 5: 12.490102 eV f = 0.0000 = 0.9852 ------------------------------------------------------------- 1A -> 1B = -0.178098 1A -> 3B = 0.613554 1A -> 5B = 0.112719 2A -> 2B = -0.385725 2A -> 4B = -0.642135 ------------------------------------------------------------- Excitation n. 6: 12.534865 eV f = 0.0000 = 0.9505 ------------------------------------------------------------- 1A -> 2B = 0.429177 1A -> 4B = 0.564624 2A -> 1B = 0.145935 2A -> 3B = -0.667149 2A -> 5B = -0.115741 ------------------------------------------------------------- Excitation n. 7: 15.719067 eV f = 0.0000 = 0.9058 ------------------------------------------------------------- 1A -> 2B = -0.109215 1A -> 4B = 0.332450 1A -> 10B = 0.390848 2A -> 3B = 0.358146 2A -> 5B = -0.767925 ------------------------------------------------------------- Excitation n. 8: 15.966667 eV f = 0.0000 = 0.8928 ------------------------------------------------------------- 1A -> 3B = 0.419213 1A -> 5B = -0.723601 2A -> 2B = -0.117332 2A -> 4B = 0.323677 2A -> 10B = 0.418909 ------------------------------------------------------------- Excitation n. 9: 16.238431 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.252983 1A -> 9B = 0.590615 2A -> 6B = -0.689304 2A -> 7B = 0.326565 ------------------------------------------------------------- Excitation n. 10: 16.238431 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.590615 1A -> 9B = -0.252983 2A -> 6B = 0.326565 2A -> 7B = 0.689304 ------------------------------------------------------------- Excitation n. 11: 16.286473 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.669013 1A -> 7B = 0.242092 2A -> 8B = 0.262422 2A -> 9B = -0.647698 ------------------------------------------------------------- Excitation n. 12: 16.286473 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.242092 1A -> 7B = 0.669013 2A -> 8B = 0.647698 2A -> 9B = 0.262422 ------------------------------------------------------------- Excitation n. 13: 18.667418 eV f = 0.0000 = 0.8961 ------------------------------------------------------------- 1A -> 4B = 0.684974 1A -> 10B = -0.144670 2A -> 3B = 0.539626 2A -> 5B = 0.460339 ------------------------------------------------------------- Excitation n. 14: 18.679149 eV f = 0.0000 = 0.9004 ------------------------------------------------------------- 1A -> 3B = 0.578841 1A -> 5B = 0.486904 2A -> 4B = 0.620409 2A -> 10B = -0.191447 ------------------------------------------------------------- Excitation n. 15: 23.426339 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.366439 1A -> 7B = 0.597623 2A -> 8B = -0.593377 2A -> 9B = -0.395395 ------------------------------------------------------------- Excitation n. 16: 23.426339 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.597623 1A -> 7B = 0.366439 2A -> 8B = -0.395395 2A -> 9B = 0.593377 ------------------------------------------------------------- Excitation n. 17: 23.483214 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.744582 1A -> 9B = 0.172002 2A -> 6B = 0.121325 2A -> 7B = -0.633303 ------------------------------------------------------------- Excitation n. 18: 23.483214 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.172002 1A -> 9B = 0.744582 2A -> 6B = 0.633303 2A -> 7B = 0.121325 ------------------------------------------------------------- Excitation n. 19: 24.268454 eV f = 0.0000 = 0.9941 ------------------------------------------------------------- 1A -> 5B = -0.458127 2A -> 10B = -0.882044 ------------------------------------------------------------- Excitation n. 20: 24.603114 eV f = 0.0000 = 0.9937 ------------------------------------------------------------- 1A -> 10B = 0.903614 2A -> 5B = 0.412566 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 = -0.9995070368 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.537 seconds Total CPU time for QuAcK = 17.900 seconds