210 significant shell pairs computed in 0.000109 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.402897 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 2.9290754945 ------------------ Nuclear repulsion energy = 0.3414046520 ------------------ 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 = 1.078 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9486241186 | -0.6870937712 | 1.000000 | | 2 | -0.9647950208 | -0.6645295581 | 0.024390 | | 3 | -0.9666728382 | -0.6561285009 | 0.008495 | | 4 | -0.9669251711 | -0.6530742137 | 0.003087 | | 5 | -0.9669648221 | -0.6519646510 | 0.001228 | | 6 | -0.9669720046 | -0.6515593573 | 0.000545 | | 7 | -0.9669734501 | -0.6514102971 | 0.000244 | | 8 | -0.9669737608 | -0.6513551011 | 0.000111 | | 9 | -0.9669738301 | -0.6513345324 | 0.000051 | | 10 | -0.9669738458 | -0.6513268230 | 0.000024 | | 11 | -0.9669738495 | -0.6513239184 | 0.000011 | | 12 | -0.9669738503 | -0.6513228190 | 0.000005 | | 13 | -0.9669738505 | -0.6513224011 | 0.000002 | | 14 | -0.9669738505 | -0.6513222418 | 0.000001 | | 15 | -0.9669738506 | -0.6513221808 | 0.000001 | | 16 | -0.9669738506 | -0.6513221574 | 0.000000 | | 17 | -0.9669738506 | -0.6513221484 | 0.000000 | | 18 | -0.9669738506 | -0.6513221449 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6075726149 au One-electron a energy: -1.6075726149 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0947682994 au Kinetic a energy: 1.0947682994 au Kinetic b energy: 0.0000000000 au Potential energy: -2.7023409143 au Potential a energy: -2.7023409143 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.2991941123 au Two-electron aa energy: 0.2991941123 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9505162572 au Hartree aa energy: 0.9505162572 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6513221449 au Exchange a energy: -0.6513221449 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.3083785026 au Nuclear repulsion: 0.3414046520 au UHF energy: -0.9669738506 au ------------------------------------------------- UHF HOMO a energy: -10.798015 eV UHF LUMO a energy: 6.060597 eV UHF HOMOa-LUMOa gap: 16.858612 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -0.000601 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 0.000002 0.000002 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.70771267 -0.76568160 -0.09716813 -0.01186045 0.00000000 2 0.00358539 -0.00134936 -0.17345314 0.18552486 0.00000000 3 0.02849628 -0.02660731 1.76544698 -1.84820799 0.00000000 4 0.08060403 -0.14183417 -1.18343135 2.29240695 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.46042137 6 0.00000000 0.00000000 0.00000000 0.00000000 0.03771244 7 0.00433860 0.00077516 0.05417385 0.10095378 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.65570129 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.13561606 10 -0.02401101 0.00735050 -0.19526219 -0.37248320 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.91229566 12 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 0.26834597 0.33424487 -0.18583199 -3.29347244 3.42174172 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 1.06285304 0.47838039 -1.45861749 -3.24942866 3.82020667 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684 69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70 4.10949722 2.85297827 1.23884712 -0.18855942 0.83978220 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.61236466 2 -0.39681973 3 0.22272284 4 0.26695659 5 0.39684203 6 0.39684203 7 0.53379349 8 0.60736947 9 0.60736947 10 0.90509901 11 1.11924997 12 1.17618916 13 1.60677648 14 1.71746473 15 1.71746473 16 1.90290060 17 1.90290060 18 1.92296496 19 1.92296496 20 1.95157486 21 1.95157486 22 2.17866792 23 2.17866792 24 2.22552120 25 2.47937845 26 2.65353226 27 2.65353226 28 3.02452942 29 3.07392678 30 3.57645653 31 4.38411154 32 4.38411154 33 4.50563583 34 4.50563583 35 4.57770182 36 4.80848962 37 5.69557078 38 5.69557078 39 5.84831919 40 5.87253854 41 5.87253854 42 6.02816495 43 6.02816495 44 6.06973258 45 6.06973258 46 6.24427166 47 6.24427166 48 6.82861648 49 6.82861648 50 7.82091883 51 8.06860288 52 8.06860288 53 8.14367685 54 8.14367685 55 8.19434595 56 8.19434595 57 8.56699691 58 8.56699691 59 8.70267514 60 9.21934184 61 9.57988456 62 9.69960497 63 9.69960497 64 9.73163695 65 9.73163695 66 9.88021280 67 9.90914994 68 10.15097349 69 22.60207223 70 23.44903170 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.00002209 2 0.12832067 3 0.30646071 4 0.40879925 5 0.46923002 6 0.46923002 7 0.63075310 8 0.67313890 9 0.67313890 10 0.96667961 11 1.21272636 12 1.26081592 13 1.69247883 14 1.77927557 15 1.77927557 16 1.97616098 17 1.97616098 18 1.98427655 19 1.98427655 20 1.99818341 21 1.99818341 22 2.22440258 23 2.22440258 24 2.30153664 25 2.53123891 26 2.69673958 27 2.69673958 28 3.10562600 29 3.14028734 30 3.63093716 31 4.43681455 32 4.43681455 33 4.55451651 34 4.55451651 35 4.62698329 36 4.85080634 37 5.73095360 38 5.73095360 39 5.88645243 40 5.90706309 41 5.90706309 42 6.06122724 43 6.06122724 44 6.10261209 45 6.10261209 46 6.27694906 47 6.27694906 48 6.86216560 49 6.86216560 50 7.86059250 51 8.11533954 52 8.11533954 53 8.19036644 54 8.19036644 55 8.24022645 56 8.24022645 57 8.60965992 58 8.60965992 59 8.74714382 60 9.26276723 61 9.63769430 62 9.74517798 63 9.74517798 64 9.77671008 65 9.77671008 66 9.92917575 67 9.96063784 68 10.19917389 69 22.61545631 70 23.46250239 Total CPU time for UHF = 1.383 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.001 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 | 0.632744 | 17.217837 | | 2 | 0.690622 | 18.792790 | | 3 | 0.815501 | 22.190903 | | 4 | 0.815501 | 22.190903 | | 5 | 0.862623 | 23.473162 | | 6 | 0.899339 | 24.472250 | | 7 | 0.982167 | 26.726132 | | 8 | 1.010599 | 27.499795 | | 9 | 1.010599 | 27.499795 | | 10 | 1.087513 | 29.592745 | | 11 | 1.087513 | 29.592745 | | 12 | 1.182408 | 32.174953 | | 13 | 1.244895 | 33.875320 | | 14 | 1.244895 | 33.875320 | | 15 | 1.342604 | 36.534107 | | 16 | 1.529152 | 41.610345 | | 17 | 1.559638 | 42.439907 | | 18 | 1.601464 | 43.578053 | | 19 | 1.780162 | 48.440665 | | 20 | 1.821774 | 49.572997 | ------------------------------------------------------------- *** 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| -16.663291 -0.000601| 0.301907 -1.084488| 0.951846 0.975081| -16.375923 -1.058064| | 2| -10.798015 3.491783| -0.022100 -0.645252| 0.965197 0.984662| -10.819345 2.856428| | 3| 6.060597 8.339221| -0.161722 -0.874662| 0.994162 0.972598| 5.899819 7.488527| | 4| 7.264259 11.123994| -0.146753 -1.313674| 0.994034 0.957141| 7.118381 9.866624| | 5| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611| | 6| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611| | 7| 14.525261 17.163666| -0.476839 -0.857154| 0.985209 0.964171| 14.055475 16.337223| | 8| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316| | 9| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316| | 10| 24.628999 26.304692| -0.585171 -0.916226| 0.933807 0.613352| 24.082561 25.742723| | 11| 30.456343 32.999965| -0.792918 -0.995900| 0.685216 0.616167| 29.913023 32.386324| | 12| 32.005737 34.308549| -1.014225 -3.978265| 0.541186 0.105768| 31.456853 33.887776| | 13| 43.722615 46.054695| -0.541006 -0.158081| 0.719419 0.252123| 43.333405 46.014839| | 14| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536| | 15| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536| | 16| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357| | 17| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357| | 18| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583| | 19| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583| | 20| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719| | 21| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719| | 22| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541| | 23| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541| | 24| 60.559516 62.628002| -1.672536 -2.413013| 0.492912 0.213727| 59.735103 62.112275| | 25| 67.467324 68.878519| 0.043867 -1.353391| 0.204751 0.356200| 67.476306 68.396442| | 26| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366| | 27| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366| | 28| 82.301638 84.508388| 3.096653 1.909548| 0.111180 0.198358| 82.645925 84.887161| | 29| 83.645808 85.451571| 1.073522 1.119451| 0.449375 0.416829| 84.128222 85.918191| | 30| 97.320339 98.802833| 8.051795 -5.402187| 0.030051 0.053006| 97.562304 98.516483| | 31| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835| | 32| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835| | 33| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654| | 34| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654| | 35| 124.565611 125.906628| -0.225403 -0.134181| 0.467258 0.230612| 124.460290 125.875685| | 36| 130.845667 131.997164| -0.899332 -0.921850| 0.844711 0.770770| 130.085992 131.286630| | 37| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611| | 38| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611| | 39| 159.140871 160.178529| -0.437502 -0.403369| 0.881549 0.861206| 158.755192 159.831146| | 40| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800| | 41| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800| | 42| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079| | 43| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079| | 44| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669| | 45| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669| | 46| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067| | 47| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067| | 48| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693| | 49| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693| | 50| 212.818041 213.897617| -2.539801 -2.198420| 0.129804 0.197140| 212.488365 213.464221| | 51| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525| | 52| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525| | 53| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804| | 54| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804| | 55| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620| | 56| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620| | 57| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483| | 58| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483| | 59| 236.811853 238.021907| -3.427504 -3.942953| 0.232822 0.153980| 236.013854 237.414771| | 60| 250.871070 252.052735| -2.556412 -0.344636| 0.316598 0.143366| 250.061716 252.003326| | 61| 260.681937 262.255020| -2.352117 -2.877361| 0.716300 0.312361| 258.997116 261.356244| | 62| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857| | 63| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857| | 64| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837| | 65| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837| | 66| 268.854284 270.186634| -2.272248 -2.591863| 0.671305 0.363711| 267.328913 269.243945| | 67| 269.641704 271.042761| -1.843771 -2.011184| 0.746156 0.754468| 268.265964 269.525387| | 68| 276.222058 277.533658| -3.259244 -3.284298| 0.568665 0.594115| 274.368639 275.582408| | 69| 615.033712 615.397912| -0.927940 -0.930967| 0.969322 0.969108| 614.134240 614.495704| | 70| 638.080653 638.447210| -2.979341 -2.978226| 0.483785 0.483593| 636.639292 637.006960| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -1.058064 eV UG0W0 HOMO-LUMO gap : -1.058064 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.997007 au RPA@UG0W0 correlation energy: -0.030033 au GM@UG0W0 total energy : -1.024227 au GM@UG0W0 correlation energy: -0.057253 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.067154 | -1.827359 | | 2 | 0.025656 | 0.698139 | | 3 | 0.257403 | 7.004294 | | 4 | 0.350223 | 9.530049 | | 5 | 0.393878 | 10.717959 | | 6 | 0.428955 | 11.672472 | | 7 | 0.484336 | 13.179449 | | 8 | 0.484336 | 13.179449 | | 9 | 0.596802 | 16.239823 | | 10 | 0.614432 | 16.719558 | | 11 | 0.614432 | 16.719558 | | 12 | 0.643394 | 17.507656 | | 13 | 0.669302 | 18.212634 | | 14 | 0.776045 | 21.117249 | | 15 | 0.776045 | 21.117249 | | 16 | 0.824190 | 22.427351 | | 17 | 0.922699 | 25.107911 | | 18 | 0.922699 | 25.107911 | | 19 | 1.034822 | 28.158937 | | 20 | 1.182036 | 32.164825 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -1.827359 eV f = 0.0000 = 0.0150 ------------------------------------------------------------- 1A -> 2B = -0.223883 1A -> 4B = 0.183433 2A -> 1B = -0.919103 2A -> 3B = 0.254988 ------------------------------------------------------------- Excitation n. 2: 0.698139 eV f = 0.0000 = 1.9963 ------------------------------------------------------------- 1A -> 1B = 0.676874 1A -> 3B = -0.230379 2A -> 2B = 0.589325 2A -> 4B = -0.363460 ------------------------------------------------------------- Excitation n. 3: 7.004294 eV f = 0.0000 = 0.1617 ------------------------------------------------------------- 1A -> 1B = 0.633850 1A -> 3B = -0.172426 1A -> 7B = -0.105003 2A -> 2B = -0.740957 ------------------------------------------------------------- Excitation n. 4: 9.530049 eV f = 0.0000 = 0.6564 ------------------------------------------------------------- 1A -> 2B = -0.460413 1A -> 4B = 0.346725 2A -> 1B = 0.389005 2A -> 3B = 0.703769 ------------------------------------------------------------- Excitation n. 5: 10.717959 eV f = 0.0000 = 0.4601 ------------------------------------------------------------- 1A -> 2B = 0.749728 1A -> 4B = -0.133858 2A -> 3B = 0.605031 2A -> 7B = 0.223028 ------------------------------------------------------------- Excitation n. 6: 11.672472 eV f = 0.0000 = 0.9198 ------------------------------------------------------------- 1A -> 1B = -0.319085 1A -> 3B = -0.313391 2A -> 2B = -0.291645 2A -> 4B = -0.834871 ------------------------------------------------------------- Excitation n. 7: 13.179449 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.170698 2A -> 5B = -0.658421 2A -> 6B = 0.727280 ------------------------------------------------------------- Excitation n. 8: 13.179449 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.170698 2A -> 5B = 0.727280 2A -> 6B = 0.658421 ------------------------------------------------------------- Excitation n. 9: 16.239823 eV f = 0.0000 = 0.9649 ------------------------------------------------------------- 1A -> 1B = 0.192604 1A -> 3B = 0.888032 1A -> 7B = 0.120896 2A -> 2B = -0.104477 2A -> 4B = -0.376466 ------------------------------------------------------------- Excitation n. 10: 16.719558 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.264116 1A -> 6B = 0.717049 2A -> 8B = -0.640596 ------------------------------------------------------------- Excitation n. 11: 16.719558 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.717049 1A -> 6B = -0.264116 2A -> 9B = 0.640596 ------------------------------------------------------------- Excitation n. 12: 17.507656 eV f = 0.0000 = 0.9934 ------------------------------------------------------------- 1A -> 2B = -0.374517 1A -> 4B = -0.413833 2A -> 7B = 0.818553 ------------------------------------------------------------- Excitation n. 13: 18.212634 eV f = 0.0000 = 0.8887 ------------------------------------------------------------- 1A -> 2B = 0.187617 1A -> 4B = 0.793136 1A -> 10B = -0.135972 2A -> 3B = -0.245526 2A -> 7B = 0.499389 ------------------------------------------------------------- Excitation n. 14: 21.117249 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.634413 2A -> 8B = -0.752139 2A -> 9B = -0.140765 ------------------------------------------------------------- Excitation n. 15: 21.117249 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.634413 2A -> 8B = 0.140765 2A -> 9B = -0.752139 ------------------------------------------------------------- Excitation n. 16: 22.427351 eV f = 0.0000 = 0.9686 ------------------------------------------------------------- 1A -> 3B = 0.127399 1A -> 7B = -0.912769 2A -> 10B = 0.364231 ------------------------------------------------------------- Excitation n. 17: 25.107911 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.951725 1A -> 9B = -0.232139 2A -> 6B = -0.186767 ------------------------------------------------------------- Excitation n. 18: 25.107911 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = 0.232139 1A -> 9B = -0.951725 2A -> 5B = -0.186767 ------------------------------------------------------------- Excitation n. 19: 28.158937 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.358822 1A -> 11B = 0.104837 2A -> 10B = 0.917667 ------------------------------------------------------------- Excitation n. 20: 32.164825 eV f = 0.0000 = 0.9971 ------------------------------------------------------------- 1A -> 4B = -0.144754 1A -> 10B = -0.546285 1A -> 12B = 0.244058 2A -> 11B = -0.778385 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 = -0.9669738506 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.506 seconds Total CPU time for QuAcK = 17.970 seconds