210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.527745 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 4.8188016199 ------------------ Nuclear repulsion energy = 0.2075204748 ------------------ 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 = 1.123 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9860310570 | -0.6329108661 | 1.000000 | | 2 | -0.9962215310 | -0.6315646250 | 0.021724 | | 3 | -0.9974484717 | -0.6307092463 | 0.008532 | | 4 | -0.9976119205 | -0.6303623787 | 0.003320 | | 5 | -0.9976347036 | -0.6302281685 | 0.001288 | | 6 | -0.9976379528 | -0.6301762492 | 0.000500 | | 7 | -0.9976384231 | -0.6301560878 | 0.000194 | | 8 | -0.9976384921 | -0.6301482408 | 0.000076 | | 9 | -0.9976385023 | -0.6301451839 | 0.000030 | | 10 | -0.9976385038 | -0.6301439926 | 0.000012 | | 11 | -0.9976385041 | -0.6301435284 | 0.000005 | | 12 | -0.9976385041 | -0.6301433476 | 0.000002 | | 13 | -0.9976385041 | -0.6301432772 | 0.000001 | | 14 | -0.9976385041 | -0.6301432497 | 0.000000 | | 15 | -0.9976385041 | -0.6301432391 | 0.000000 | | 16 | -0.9976385041 | -0.6301432349 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4094468832 au One-electron a energy: -1.4094468832 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0139648652 au Kinetic a energy: 1.0139648652 au Kinetic b energy: 0.0000000000 au Potential energy: -2.4234117484 au Potential a energy: -2.4234117484 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2042879043 au Two-electron aa energy: 0.2042879043 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8344311392 au Hartree aa energy: 0.8344311392 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6301432349 au Exchange a energy: -0.6301432349 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.2051589789 au Nuclear repulsion: 0.2075204748 au UHF energy: -0.9976385041 au ------------------------------------------------- UHF HOMO a energy: -12.932219 eV UHF LUMO a energy: 6.643031 eV UHF HOMOa-LUMOa gap: 19.575250 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.631154 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 -0.69437541 0.74035508 -0.04097350 -0.08203973 0.13050007 2 0.00447895 -0.00273834 -0.18375993 -0.18010228 0.03684660 3 0.00425023 -0.00205500 1.88824335 1.91875022 -0.13780615 4 0.01784427 0.01517650 -1.29380745 -1.74835276 0.02432758 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00007656 0.00023970 0.04139913 0.01085913 -0.39806079 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -0.00100037 -0.00243716 -0.15584090 -0.02951668 1.43348503 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00335042 -0.00317999 0.10904327 0.01511437 -0.89894561 14 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0.00000000 0.00000000 0.00000000 44 -5.26107525 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 -6.22194979 -6.71236886 0.38310202 -0.19504471 46 0.29657721 0.00000000 0.00000000 0.00000000 0.00000000 47 0.40587843 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.45845937 0.62174906 -0.01484343 -0.01013230 49 0.00000000 -0.17766006 0.09675033 -3.53211931 -3.50616567 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.01146428 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.17766006 0.09675033 -3.53211931 -3.50616567 53 0.01568935 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.21255746 0.16889412 -3.49414911 -3.55407486 55 0.00000000 0.26223586 -0.16688207 -3.25290664 -3.36635770 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.01030703 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.26223586 -0.16688207 -3.25290664 -3.36635770 59 -0.01410560 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.30970673 -0.24418445 -3.33303424 -3.27295938 61 2.14461859 0.00000000 0.00000000 0.00000000 0.00000000 62 1.31257239 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.55222586 1.64132749 -0.09424603 0.05781462 64 0.95910259 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.96316723 0.00000000 0.00000000 0.00000000 0.00000000 67 2.93500110 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.55222586 1.64132749 -0.09424603 0.05781462 69 1.31813503 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.43921134 3.69856968 -0.17288998 0.08631276 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52562078 2 -0.47525028 3 0.24412690 4 0.25861548 5 0.40197069 6 0.44007306 7 0.44007306 8 0.51898263 9 0.51898263 10 0.70723952 11 1.07606233 12 1.17239759 13 1.78999869 14 1.78999869 15 1.83649813 16 1.85162883 17 1.85162883 18 1.88352454 19 2.03009395 20 2.04789829 21 2.04789829 22 2.06587777 23 2.06587777 24 2.07117186 25 2.07117186 26 2.11777156 27 2.11777156 28 2.42945691 29 3.07548394 30 3.09154727 31 4.41685115 32 4.41685115 33 4.45823519 34 4.45823519 35 4.52764287 36 4.54068630 37 6.05592055 38 6.05592055 39 6.05605639 40 6.05605639 41 6.05619275 42 6.05619275 43 6.05619730 44 6.05619730 45 6.05628043 46 6.05628043 47 6.05802048 48 6.05802048 49 6.06262671 50 6.08461945 51 8.07371689 52 8.10390712 53 8.10390712 54 8.12097449 55 8.12097449 56 8.12430580 57 8.12430580 58 8.14773359 59 8.14773359 60 8.30830031 61 9.64245455 62 9.65617654 63 9.69641024 64 9.69641024 65 9.71442390 66 9.71442390 67 9.75614148 68 9.76868348 69 22.53934246 70 22.60786840 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.02319447 2 0.08534516 3 0.35018150 4 0.36435193 5 0.48533650 6 0.50584008 7 0.50584008 8 0.58692319 9 0.58692319 10 0.77245846 11 1.17752179 12 1.26425820 13 1.86077725 14 1.86077725 15 1.90021688 16 1.91862376 17 1.91862376 18 1.95072610 19 2.08025173 20 2.09387195 21 2.09387195 22 2.11097536 23 2.11097536 24 2.11620038 25 2.11620038 26 2.16334392 27 2.16334392 28 2.47573947 29 3.15193726 30 3.16542715 31 4.46581280 32 4.46581280 33 4.50639409 34 4.50639409 35 4.57509713 36 4.58737640 37 6.08787457 38 6.08787457 39 6.08799268 40 6.08799268 41 6.08814221 42 6.08814221 43 6.08814627 44 6.08814627 45 6.08828308 46 6.08828308 47 6.08992056 48 6.08992056 49 6.09466585 50 6.11638628 51 8.11872435 52 8.14864087 53 8.14864087 54 8.16553576 55 8.16553576 56 8.16883215 57 8.16883215 58 8.19207482 59 8.19207482 60 8.35164768 61 9.70220719 62 9.71730994 63 9.73994175 64 9.73994175 65 9.75773460 66 9.75773460 67 9.80171753 68 9.81252293 69 22.55156462 70 22.62012724 Total CPU time for UHF = 1.353 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.072 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 | 0.737530 | 20.069225 | | 2 | 0.746901 | 20.324207 | | 3 | 0.804037 | 21.878954 | | 4 | 0.809923 | 22.039117 | | 5 | 0.907133 | 24.684335 | | 6 | 0.936780 | 25.491094 | | 7 | 0.936780 | 25.491094 | | 8 | 0.967081 | 26.315614 | | 9 | 0.977889 | 26.609721 | | 10 | 0.977889 | 26.609721 | | 11 | 1.053507 | 28.667380 | | 12 | 1.053507 | 28.667380 | | 13 | 1.079730 | 29.380948 | | 14 | 1.079730 | 29.380948 | | 15 | 1.221652 | 33.242835 | | 16 | 1.262387 | 34.351300 | | 17 | 1.585253 | 43.136936 | | 18 | 1.619470 | 44.068021 | | 19 | 1.708103 | 46.479844 | | 20 | 1.743010 | 47.429705 | ------------------------------------------------------------- *** 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| -14.302870 0.631154| 0.070228 -0.794281| 0.963019 0.981624| -14.235239 -0.148532| | 2| -12.932219 2.322360| 0.008751 -0.819078| 0.964339 0.980786| -12.923780 1.519020| | 3| 6.643031 9.528924| -0.160803 -0.888870| 0.993947 0.972763| 6.483202 8.664263| | 4| 7.037286 9.914521| -0.135807 -1.009758| 0.994885 0.968857| 6.902173 8.936210| | 5| 10.938180 13.206679| -0.359526 -0.742329| 0.987915 0.973312| 10.582999 12.484161| | 6| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736| | 7| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736| | 8| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592| | 9| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592| | 10| 19.244968 21.019665| -0.447818 -0.836316| 0.983794 0.929859| 18.804407 20.242009| | 11| 29.281147 32.042000| 0.593300 3.647774| 0.188891 0.046923| 29.393217 32.213165| | 12| 31.902563 34.402218| -0.616199 -0.418553| 0.744038 0.302375| 31.444088 34.275658| | 13| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505| | 14| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505| | 15| 49.973660 51.707535| -0.828591 -1.024504| 0.844654 0.788718| 49.273787 50.899491| | 16| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143| | 17| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143| | 18| 51.253313 53.081961| -0.595568 -0.862804| 0.475928 0.715193| 50.969866 52.464890| | 19| 55.241670 56.606533| -0.372367 -0.010830| 0.611675 0.263319| 55.013902 56.603681| | 20| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412| | 21| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412| | 22| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040| | 23| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040| | 24| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365| | 25| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365| | 26| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602| | 27| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602| | 28| 66.108890 67.368302| -0.516759 -2.922682| 0.389192 0.122251| 65.907771 67.011003| | 29| 83.688181 85.768581| -1.260399 -1.314724| 0.328832 0.143398| 83.273722 85.580052| | 30| 84.125286 86.135660| 0.127886 -0.185607| 0.534913 0.459942| 84.193694 86.050292| | 31| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418| | 32| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418| | 33| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323| | 34| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323| | 35| 123.203438 124.494734| -0.582559 -0.611271| 0.850125 0.820102| 122.708190 123.993429| | 36| 123.558368 124.828870| -0.551792 -0.597559| 0.891880 0.888048| 123.066236 124.298209| | 37| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947| | 38| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947| | 39| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808| | 40| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808| | 41| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697| | 42| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697| | 43| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826| | 44| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826| | 45| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265| | 46| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265| | 47| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739| | 48| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739| | 49| 164.972476 165.844305| -0.750693 -0.767889| 0.910514 0.927344| 164.288960 165.132208| | 50| 165.570929 166.435348| -0.792944 -0.807157| 0.878862 0.914667| 164.874040 165.697068| | 51| 219.697027 220.921742| -1.880079 -1.961074| 0.887222 0.882508| 218.028979 219.191078| | 52| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242| | 53| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242| | 54| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569| | 55| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569| | 56| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986| | 57| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986| | 58| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382| | 59| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382| | 60| 226.080367 227.259909| -3.206437 -3.458618| 0.588262 0.510620| 224.194142 225.493868| | 61| 262.384553 264.010505| -2.062661 -2.434244| 0.303727 0.652580| 261.758067 262.421967| | 62| 262.757947 264.421472| -3.059213 -2.559623| 0.288039 0.548614| 261.876774 263.017227| | 63| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032| | 64| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032| | 65| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861| | 66| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861| | 67| 265.478132 266.718319| -1.791390 -1.953543| 0.729805 0.845635| 264.170767 265.066335| | 68| 265.819417 267.012349| -1.791496 -1.893569| 0.897800 0.901493| 264.211012 265.305311| | 69| 613.326748 613.659330| -0.979095 -0.983015| 0.966159 0.965900| 612.380787 612.709836| | 70| 615.191434 615.525014| -1.049090 -1.053616| 0.961240 0.960924| 614.183007 614.512570| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -0.148532 eV UG0W0 HOMO-LUMO gap : -0.148532 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.026160 au RPA@UG0W0 correlation energy: -0.028521 au GM@UG0W0 total energy : -1.052257 au GM@UG0W0 correlation energy: -0.054619 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.017483 | 0.475725 | | 2 | 0.024410 | 0.664229 | | 3 | 0.320376 | 8.717867 | | 4 | 0.329247 | 8.959277 | | 5 | 0.454550 | 12.368945 | | 6 | 0.455591 | 12.397271 | | 7 | 0.584101 | 15.894193 | | 8 | 0.584101 | 15.894193 | | 9 | 0.589145 | 16.031440 | | 10 | 0.597821 | 16.267535 | | 11 | 0.597821 | 16.267535 | | 12 | 0.622506 | 16.939253 | | 13 | 0.642813 | 17.491826 | | 14 | 0.646077 | 17.580646 | | 15 | 0.828245 | 22.537684 | | 16 | 0.828245 | 22.537684 | | 17 | 0.844429 | 22.978076 | | 18 | 0.844429 | 22.978076 | | 19 | 0.934569 | 25.430907 | | 20 | 0.975653 | 26.548877 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.475725 eV f = 0.0000 = 0.0049 ------------------------------------------------------------- 1A -> 2B = -0.522524 1A -> 4B = 0.259250 2A -> 1B = 0.756440 2A -> 3B = -0.274328 ------------------------------------------------------------- Excitation n. 2: 0.664229 eV f = 0.0000 = 1.9965 ------------------------------------------------------------- 1A -> 1B = -0.659877 1A -> 3B = 0.255294 2A -> 2B = 0.632562 2A -> 4B = -0.295824 ------------------------------------------------------------- Excitation n. 3: 8.717867 eV f = 0.0000 = 0.1908 ------------------------------------------------------------- 1A -> 1B = -0.704257 1A -> 5B = -0.158755 2A -> 2B = -0.684231 ------------------------------------------------------------- Excitation n. 4: 8.959277 eV f = 0.0000 = 0.2171 ------------------------------------------------------------- 1A -> 2B = -0.727692 1A -> 4B = 0.187714 2A -> 1B = -0.625253 2A -> 5B = -0.178139 ------------------------------------------------------------- Excitation n. 5: 12.368945 eV f = 0.0000 = 1.0019 ------------------------------------------------------------- 1A -> 1B = -0.246510 1A -> 3B = -0.577206 2A -> 2B = 0.315875 2A -> 4B = 0.696098 ------------------------------------------------------------- Excitation n. 6: 12.397271 eV f = 0.0000 = 0.9742 ------------------------------------------------------------- 1A -> 2B = 0.378337 1A -> 4B = 0.504172 2A -> 1B = -0.185667 2A -> 3B = -0.737322 ------------------------------------------------------------- Excitation n. 7: 15.894193 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.177246 1A -> 9B = 0.477677 2A -> 6B = 0.851916 ------------------------------------------------------------- Excitation n. 8: 15.894193 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.477677 1A -> 9B = 0.177246 2A -> 7B = -0.851916 ------------------------------------------------------------- Excitation n. 9: 16.031440 eV f = 0.0000 = 0.9424 ------------------------------------------------------------- 1A -> 2B = -0.203123 1A -> 10B = -0.265889 2A -> 5B = 0.938372 ------------------------------------------------------------- Excitation n. 10: 16.267535 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.742374 1A -> 7B = 0.103864 2A -> 8B = 0.214344 2A -> 9B = -0.621992 ------------------------------------------------------------- Excitation n. 11: 16.267535 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.103864 1A -> 7B = -0.742374 2A -> 8B = 0.621992 2A -> 9B = 0.214344 ------------------------------------------------------------- Excitation n. 12: 16.939253 eV f = 0.0000 = 0.9749 ------------------------------------------------------------- 1A -> 3B = -0.114981 1A -> 5B = 0.912067 2A -> 2B = -0.175332 2A -> 4B = -0.101130 2A -> 10B = -0.322237 ------------------------------------------------------------- Excitation n. 13: 17.491826 eV f = 0.0000 = 0.8526 ------------------------------------------------------------- 1A -> 3B = 0.759905 1A -> 5B = 0.140604 2A -> 4B = 0.625236 ------------------------------------------------------------- Excitation n. 14: 17.580646 eV f = 0.0000 = 0.8793 ------------------------------------------------------------- 1A -> 2B = 0.111368 1A -> 4B = 0.788854 2A -> 3B = 0.600253 ------------------------------------------------------------- Excitation n. 15: 22.537684 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.596637 1A -> 7B = -0.283027 2A -> 9B = -0.750243 ------------------------------------------------------------- Excitation n. 16: 22.537684 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.283027 1A -> 7B = -0.596637 2A -> 8B = -0.750243 ------------------------------------------------------------- Excitation n. 17: 22.978076 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.856849 2A -> 6B = 0.256504 2A -> 7B = 0.443473 ------------------------------------------------------------- Excitation n. 18: 22.978076 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = 0.856849 2A -> 6B = -0.443473 2A -> 7B = 0.256504 ------------------------------------------------------------- Excitation n. 19: 25.430907 eV f = 0.0000 = 0.9959 ------------------------------------------------------------- 1A -> 5B = -0.333663 2A -> 10B = -0.932498 ------------------------------------------------------------- Excitation n. 20: 26.548877 eV f = 0.0000 = 0.9962 ------------------------------------------------------------- 1A -> 10B = 0.951921 2A -> 5B = 0.266381 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 = -0.9976385041 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.519 seconds Total CPU time for QuAcK = 18.069 seconds