210 significant shell pairs computed in 0.000108 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.606120 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 4.2518837823 ------------------ Nuclear repulsion energy = 0.2351898714 ------------------ 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 = 1.147 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9812966772 | -0.6420587316 | 1.000000 | | 2 | -0.9930593377 | -0.6379109445 | 0.018639 | | 3 | -0.9944580727 | -0.6357466424 | 0.006568 | | 4 | -0.9946360431 | -0.6348770271 | 0.002292 | | 5 | -0.9946596967 | -0.6345409247 | 0.000859 | | 6 | -0.9946629351 | -0.6344117535 | 0.000326 | | 7 | -0.9946633895 | -0.6343621181 | 0.000125 | | 8 | -0.9946634549 | -0.6343430343 | 0.000049 | | 9 | -0.9946634645 | -0.6343356930 | 0.000019 | | 10 | -0.9946634660 | -0.6343328678 | 0.000008 | | 11 | -0.9946634662 | -0.6343317801 | 0.000003 | | 12 | -0.9946634663 | -0.6343313613 | 0.000001 | | 13 | -0.9946634663 | -0.6343312000 | 0.000001 | | 14 | -0.9946634663 | -0.6343311379 | 0.000000 | | 15 | -0.9946634663 | -0.6343311139 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4578663622 au One-electron a energy: -1.4578663622 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0270020842 au Kinetic a energy: 1.0270020842 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4848684464 au Potential a energy: -2.4848684464 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2280130245 au Two-electron aa energy: 0.2280130245 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8623441384 au Hartree aa energy: 0.8623441384 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6343311139 au Exchange a energy: -0.6343311139 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2298533377 au Nuclear repulsion: 0.2351898714 au UHF energy: -0.9946634663 au ------------------------------------------------- UHF HOMO a energy: -12.562004 eV UHF LUMO a energy: 6.627833 eV UHF HOMOa-LUMOa gap: 19.189838 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.526112 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 -0.69157078 0.74962628 0.07447600 -0.06023244 0.00000000 2 0.00500945 -0.00248968 0.16965152 -0.18824313 0.00000000 3 0.00519137 0.00124775 -1.88873703 1.90087346 0.00000000 4 0.02922431 0.02958676 1.26919317 -1.85706136 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.15737240 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.47828722 7 0.00068678 0.00000494 -0.05860750 -0.01714975 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 0.56819394 9 0.00000000 0.00000000 0.00000000 0.00000000 1.72685874 10 -0.00473464 -0.00290253 0.21181032 0.07089025 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.31570827 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.95950265 13 -0.00395565 -0.00497374 -0.13826147 -0.03220369 0.00000000 14 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00067565 17 -0.00054848 0.00050933 0.01811082 -0.01654947 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00205343 19 -0.00039843 0.00046679 0.01681284 -0.01520898 0.00000000 20 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00400578 23 0.00038047 0.00089902 0.19776003 -0.19463901 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01217441 25 -0.00137050 -0.00006017 0.19676759 -0.20373198 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.22931617 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.31168068 28 0.00070608 0.00021942 -0.03980300 -0.01264193 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.10255331 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 62 -0.88414491 -1.37227763 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133 64 1.37227763 -0.88414491 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.37988380 -0.88904548 0.00000000 0.00000000 0.00000000 67 -1.97700811 -3.06850607 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.79462095 -0.00969708 0.03636133 69 -0.88904548 -1.37988380 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.99246836 -0.03163308 0.09087052 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.54019515 2 -0.46164514 3 0.24356839 4 0.25826573 5 0.42531224 6 0.42531224 7 0.42740543 8 0.53958003 9 0.53958003 10 0.76588101 11 1.09191327 12 1.17459099 13 1.79364108 14 1.79364108 15 1.84055620 16 1.84540550 17 1.84540550 18 1.90408896 19 1.99789126 20 1.99789126 21 2.00695036 22 2.05718852 23 2.05718852 24 2.07931276 25 2.07931276 26 2.20531488 27 2.20531488 28 2.66000468 29 3.08824430 30 3.09025939 31 4.36001048 32 4.41647873 33 4.41647873 34 4.46850108 35 4.46850108 36 4.69978669 37 6.03851640 38 6.04868611 39 6.04868611 40 6.05473670 41 6.05473670 42 6.05647484 43 6.05647484 44 6.05659329 45 6.05659329 46 6.05734285 47 6.05734285 48 6.07149076 49 6.07149076 50 6.13133748 51 8.03083130 52 8.06594092 53 8.06594092 54 8.11608635 55 8.11608635 56 8.13094375 57 8.13094375 58 8.20834894 59 8.20834894 60 8.55352827 61 9.62713318 62 9.66559873 63 9.66752140 64 9.69177310 65 9.69177310 66 9.72497269 67 9.72497269 68 9.89160252 69 22.26401891 70 22.91539592 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.01933426 2 0.09554108 3 0.34071462 4 0.37017673 5 0.49224482 6 0.49224482 7 0.52037427 8 0.60747716 9 0.60747716 10 0.82904225 11 1.19833201 12 1.26221913 13 1.86468510 14 1.86468510 15 1.89096327 16 1.91296945 17 1.91296945 18 1.97501818 19 2.04475261 20 2.04475261 21 2.06830592 22 2.10254624 23 2.10254624 24 2.12451467 25 2.12451467 26 2.25066784 27 2.25066784 28 2.70360091 29 3.16398970 30 3.16477325 31 4.40870131 32 4.46566508 33 4.46566508 34 4.51706538 35 4.51706538 36 4.74696791 37 6.07109508 38 6.08108820 39 6.08108820 40 6.08694237 41 6.08694237 42 6.08863024 43 6.08863024 44 6.08874489 45 6.08874489 46 6.08946970 47 6.08946970 48 6.10350053 49 6.10350053 50 6.16329459 51 8.07652374 52 8.11133051 53 8.11133051 54 8.16104537 55 8.16104537 56 8.17577405 57 8.17577405 58 8.25263250 59 8.25263250 60 8.59553725 61 9.67511161 62 9.72694271 63 9.72828936 64 9.73572103 65 9.73572103 66 9.76855635 67 9.76855635 68 9.93369798 69 22.27639794 70 22.92786211 Total CPU time for UHF = 1.196 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.520 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 | 0.722221 | 19.652622 | | 2 | 0.737066 | 20.056600 | | 3 | 0.814418 | 22.161440 | | 4 | 0.821090 | 22.343004 | | 5 | 0.909117 | 24.738331 | | 6 | 0.909117 | 24.738331 | | 7 | 0.925838 | 25.193333 | | 8 | 0.981020 | 26.694922 | | 9 | 0.981020 | 26.694922 | | 10 | 1.010420 | 27.494925 | | 11 | 1.060505 | 28.857813 | | 12 | 1.060505 | 28.857813 | | 13 | 1.111826 | 30.254319 | | 14 | 1.111826 | 30.254319 | | 15 | 1.266142 | 34.453483 | | 16 | 1.333058 | 36.274362 | | 17 | 1.591505 | 43.307056 | | 18 | 1.636702 | 44.536921 | | 19 | 1.709659 | 46.522177 | | 20 | 1.756883 | 47.807229 | ------------------------------------------------------------- *** 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| -14.699459 0.526112| 0.107589 -0.848361| 0.961486 0.980454| -14.596014 -0.305667| | 2| -12.562004 2.599805| 0.004271 -0.790691| 0.964595 0.981462| -12.557885 1.823772| | 3| 6.627833 9.271317| -0.155902 -0.860347| 0.994228 0.973740| 6.472831 8.433563| | 4| 7.027768 10.073022| -0.136199 -1.073850| 0.994835 0.966956| 6.892273 9.034656| | 5| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594| | 6| 11.573336 13.394664| -0.313755 -0.593578| 0.989698 0.978928| 11.262813 12.813594| | 7| 11.630294 14.160105| -0.416434 -0.812710| 0.986401 0.971079| 11.219523 13.370899| | 8| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077| | 9| 14.682721 16.530296| -0.347585 -0.658962| 0.988712 0.973074| 14.339059 15.889077| | 10| 20.840684 22.559389| -0.477165 -1.173744| 0.981509 0.419231| 20.372341 22.067319| | 11| 29.712474 32.608275| -0.193901 1.518107| 0.367671 0.083657| 29.641182 32.735275| | 12| 31.962249 34.346732| -0.240900 -1.510857| 0.289823 0.186433| 31.892430 34.065059| | 13| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426| | 14| 48.807460 50.740666| -0.761863 -0.917774| 0.930322 0.913340| 48.098681 49.902426| | 15| 50.084085 51.455731| -0.467610 -0.441598| 0.715460 0.856069| 49.749529 51.077693| | 16| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939| | 17| 50.216041 52.054550| -0.593280 -0.747190| 0.665423 0.659284| 49.821259 51.561939| | 18| 51.812900 53.742982| -1.111664 -1.265614| 0.776342 0.826078| 50.949868 52.697486| | 19| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732| | 20| 54.365390 55.640553| -0.277398 -0.351902| 0.877429 0.854841| 54.121993 55.339732| | 21| 54.611901 56.281471| -0.862913 -0.877489| 0.743907 0.810721| 53.969974 55.570072| | 22| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838| | 23| 55.978951 57.213197| -0.561668 -0.661017| 0.952619 0.947570| 55.443895 56.586838| | 24| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053| | 25| 56.580982 57.810989| -0.579543 -0.680672| 0.951310 0.946031| 56.029657 57.167053| | 26| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614| | 27| 60.009675 61.243792| -0.896104 -0.865375| 0.701606 0.611501| 59.380962 60.714614| | 28| 72.382414 73.568728| -2.825289 -2.737083| 0.196458 0.175278| 71.827365 73.088978| | 29| 84.035408 86.096545| -0.200015 0.610394| 0.419148 0.218697| 83.951572 86.230037| | 30| 84.090241 86.117867| -0.093784 -0.136561| 0.613853 0.448698| 84.032671 86.056592| | 31| 118.641928 119.966873| 0.855876 -1.230782| 0.115170 0.331213| 118.740499 119.559222| | 32| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010| | 33| 120.178508 121.516936| -0.603164 -0.634238| 0.823635 0.841839| 119.681721 120.983010| | 34| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740| | 35| 121.594108 122.915610| -0.723175 -0.744594| 0.760414 0.776087| 121.044196 122.337740| | 36| 127.887710 129.171576| -0.940319 -1.057962| 0.916867 0.896515| 127.025563 128.223097| | 37| 164.316401 165.202912| -0.627959 -0.689569| 0.910371 0.938281| 163.744726 164.555902| | 38| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692| | 39| 164.593133 165.474838| -0.754043 -0.781936| 0.912681 0.946556| 163.904932 164.734692| | 40| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066| | 41| 164.757778 165.634139| -0.781182 -0.820326| 0.959237 0.957025| 164.008439 164.849066| | 42| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527| | 43| 164.805075 165.680068| -0.779609 -0.819187| 0.959916 0.957707| 164.056715 164.895527| | 44| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721| | 45| 164.808298 165.683188| -0.779551 -0.819120| 0.959902 0.957694| 164.060005 164.898721| | 46| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386| | 47| 164.828694 165.702911| -0.784063 -0.823100| 0.958986 0.956779| 164.076789 164.915386| | 48| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102| | 49| 165.213679 166.084709| -0.771421 -0.807359| 0.953717 0.949524| 164.477962 165.318102| | 50| 166.842191 167.711788| -0.802095 -0.922430| 0.891102 0.770291| 166.127442 167.001249| | 51| 218.530051 219.773405| -1.632075 -1.728072| 0.809498 0.799970| 217.208890 218.391000| | 52| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080| | 53| 219.485432 220.720546| -1.952944 -2.036703| 0.884963 0.881555| 217.757148 218.925080| | 54| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848| | 55| 220.849959 222.073356| -2.186841 -2.282942| 0.869982 0.863144| 218.947447 220.102848| | 56| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677| | 57| 221.254249 222.474144| -2.240165 -2.339218| 0.863478 0.856041| 219.319915 220.471677| | 58| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737| | 59| 223.360551 224.565569| -2.479810 -2.597102| 0.820780 0.807759| 221.325173 222.467737| | 60| 232.753360 233.896482| -1.799676 2.187972| 0.114581 0.071623| 232.547151 234.053190| | 61| 261.967637 263.273197| -1.818318 -1.740086| 0.908259 0.908328| 260.316133 261.692627| | 62| 263.014338 264.683593| -2.740453 -2.751505| 0.849879 0.863558| 260.685283 262.307508| | 63| 263.066657 264.720237| -2.472434 -2.903543| 0.877084 0.860273| 260.898125 262.222396| | 64| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810| | 65| 263.726579 264.922463| -1.645663 -1.714119| 0.895079 0.895301| 262.253581 263.387810| | 66| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243| | 67| 264.629986 265.815958| -1.732019 -1.782461| 0.872817 0.869424| 263.118250 264.266243| | 68| 269.164214 270.309690| -1.894961 -2.003257| 0.828622 0.861261| 267.594008 268.584363| | 69| 605.834813 606.171664| -0.826000 -0.828833| 0.973855 0.973649| 605.030409 605.364671| | 70| 623.559684 623.898907| -2.470723 -2.456038| 0.638004 0.626540| 621.983354 622.360101| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.305667 eV UG0W0 HOMO-LUMO gap : -0.305667 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.023427 au RPA@UG0W0 correlation energy: -0.028764 au GM@UG0W0 total energy : -1.049707 au GM@UG0W0 correlation energy: -0.055043 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.008296 | 0.225758 | | 2 | 0.024663 | 0.671123 | | 3 | 0.304977 | 8.298848 | | 4 | 0.325421 | 8.855164 | | 5 | 0.445982 | 12.135796 | | 6 | 0.449984 | 12.244690 | | 7 | 0.567284 | 15.436576 | | 8 | 0.567284 | 15.436576 | | 9 | 0.598239 | 16.278916 | | 10 | 0.598239 | 16.278916 | | 11 | 0.603983 | 16.435223 | | 12 | 0.619388 | 16.854413 | | 13 | 0.637233 | 17.339983 | | 14 | 0.668213 | 18.183005 | | 15 | 0.810841 | 22.064112 | | 16 | 0.810841 | 22.064112 | | 17 | 0.847010 | 23.048306 | | 18 | 0.847010 | 23.048306 | | 19 | 0.975519 | 26.545235 | | 20 | 1.041936 | 28.352524 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.225758 eV f = 0.0000 = 0.0066 ------------------------------------------------------------- 1A -> 2B = 0.452358 1A -> 4B = 0.250255 2A -> 1B = 0.805456 2A -> 3B = -0.268842 ------------------------------------------------------------- Excitation n. 2: 0.671123 eV f = 0.0000 = 1.9964 ------------------------------------------------------------- 1A -> 1B = 0.666286 1A -> 3B = -0.245685 2A -> 2B = 0.621686 2A -> 4B = 0.312455 ------------------------------------------------------------- Excitation n. 3: 8.298848 eV f = 0.0000 = 0.1700 ------------------------------------------------------------- 1A -> 1B = 0.685336 1A -> 7B = -0.147632 2A -> 2B = -0.702048 ------------------------------------------------------------- Excitation n. 4: 8.855164 eV f = 0.0000 = 0.2006 ------------------------------------------------------------- 1A -> 2B = 0.762127 1A -> 4B = 0.235027 2A -> 1B = -0.560304 2A -> 3B = -0.113712 2A -> 7B = 0.183737 ------------------------------------------------------------- Excitation n. 5: 12.135796 eV f = 0.0000 = 0.9685 ------------------------------------------------------------- 1A -> 2B = 0.369546 1A -> 4B = -0.408892 2A -> 1B = 0.189996 2A -> 3B = 0.796692 ------------------------------------------------------------- Excitation n. 6: 12.244690 eV f = 0.0000 = 0.9935 ------------------------------------------------------------- 1A -> 1B = -0.274427 1A -> 3B = -0.538283 2A -> 2B = -0.299606 2A -> 4B = 0.723950 ------------------------------------------------------------- Excitation n. 7: 15.436576 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.406736 2A -> 5B = -0.897269 2A -> 6B = 0.156958 ------------------------------------------------------------- Excitation n. 8: 15.436576 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.406736 2A -> 5B = 0.156958 2A -> 6B = 0.897269 ------------------------------------------------------------- Excitation n. 9: 16.278916 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.176895 1A -> 6B = 0.752864 2A -> 8B = 0.625935 ------------------------------------------------------------- Excitation n. 10: 16.278916 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.752864 1A -> 6B = -0.176895 2A -> 9B = 0.625935 ------------------------------------------------------------- Excitation n. 11: 16.435223 eV f = 0.0000 = 0.9765 ------------------------------------------------------------- 1A -> 2B = -0.252288 1A -> 4B = 0.197734 1A -> 10B = 0.191578 2A -> 7B = 0.918748 ------------------------------------------------------------- Excitation n. 12: 16.854413 eV f = 0.0000 = 0.9462 ------------------------------------------------------------- 1A -> 1B = -0.101586 1A -> 3B = -0.750449 1A -> 7B = -0.308449 2A -> 2B = 0.124138 2A -> 4B = -0.556537 ------------------------------------------------------------- Excitation n. 13: 17.339983 eV f = 0.0000 = 0.8639 ------------------------------------------------------------- 1A -> 2B = -0.117291 1A -> 4B = 0.807975 1A -> 10B = -0.112812 2A -> 3B = 0.511659 2A -> 7B = -0.238018 ------------------------------------------------------------- Excitation n. 14: 18.183005 eV f = 0.0000 = 0.9085 ------------------------------------------------------------- 1A -> 3B = 0.266401 1A -> 7B = -0.883322 2A -> 2B = 0.122135 2A -> 4B = 0.201709 2A -> 10B = -0.295442 ------------------------------------------------------------- Excitation n. 15: 22.064112 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.625274 2A -> 8B = -0.746248 2A -> 9B = 0.205354 ------------------------------------------------------------- Excitation n. 16: 22.064112 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.625274 2A -> 8B = -0.205354 2A -> 9B = -0.746248 ------------------------------------------------------------- Excitation n. 17: 23.048306 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.815421 1A -> 9B = -0.405426 2A -> 5B = 0.225053 2A -> 6B = 0.343071 ------------------------------------------------------------- Excitation n. 18: 23.048306 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.405426 1A -> 9B = -0.815421 2A -> 5B = 0.343071 2A -> 6B = -0.225053 ------------------------------------------------------------- Excitation n. 19: 26.545235 eV f = 0.0000 = 0.9980 ------------------------------------------------------------- 1A -> 7B = -0.297922 1A -> 11B = 0.109230 2A -> 10B = 0.941434 ------------------------------------------------------------- Excitation n. 20: 28.352524 eV f = 0.0000 = 0.9981 ------------------------------------------------------------- 1A -> 10B = 0.958925 2A -> 7B = -0.209866 2A -> 11B = 0.141270 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 = -0.9946634663 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.495 seconds Total CPU time for QuAcK = 18.359 seconds