210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.119546 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 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 6.2360962140 ------------------ Nuclear repulsion energy = 0.1603567305 ------------------ 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 = 0.930 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8003706760 | -0.3962768215 | 1.000000 | | 2 | -0.8684317638 | -0.4102197384 | 0.083815 | | 3 | -0.9577403986 | -0.5188101908 | 0.072546 | | 4 | -0.9933875397 | -0.5856526229 | 0.028515 | | 5 | -0.9990709182 | -0.6097527184 | 0.009373 | | 6 | -0.9998259871 | -0.6187930084 | 0.003755 | | 7 | -0.9999288975 | -0.6223606882 | 0.001538 | | 8 | -0.9999436259 | -0.6237886943 | 0.000624 | | 9 | -0.9999458143 | -0.6243609927 | 0.000251 | | 10 | -0.9999461474 | -0.6245899427 | 0.000101 | | 11 | -0.9999461987 | -0.6246813431 | 0.000040 | | 12 | -0.9999462067 | -0.6247177665 | 0.000016 | | 13 | -0.9999462080 | -0.6247322611 | 0.000006 | | 14 | -0.9999462082 | -0.6247380232 | 0.000003 | | 15 | -0.9999462082 | -0.6247403119 | 0.000001 | | 16 | -0.9999462082 | -0.6247412205 | 0.000000 | | 17 | -0.9999462082 | -0.6247415811 | 0.000000 | | 18 | -0.9999462082 | -0.6247417241 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3207430265 au One-electron a energy: -0.6603715133 au One-electron b energy: -0.6603715133 au Kinetic energy: 0.9993180871 au Kinetic a energy: 0.4996590436 au Kinetic b energy: 0.4996590436 au Potential energy: -2.3200611137 au Potential a energy: -1.1600305568 au Potential b energy: -1.1600305568 au ------------------------------------------------- Two-electron energy: 0.1604400878 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1604400878 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7851818119 au Hartree aa energy: 0.3123708620 au Hartree ab energy: 0.1604400878 au Hartree bb energy: 0.3123708620 au Exchange energy: -0.6247417241 au Exchange a energy: -0.3123708620 au Exchange b energy: -0.3123708620 au ------------------------------------------------- Electronic energy: -1.1603029387 au Nuclear repulsion: 0.1603567305 au UHF energy: -0.9999462082 au ------------------------------------------------- UHF HOMO a energy: -13.603827 eV UHF LUMO a energy: 1.273553 eV UHF HOMOa-LUMOa gap: 14.877380 eV ------------------------------------------------- UHF HOMO b energy: -13.603827 eV UHF LUMO b energy: 1.273553 eV UHF HOMOb-LUMOb gap : 14.877380 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.234158 (exact) : 0.000000 : 0.997866 ------------------------------------------------- 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 -1.01063949 0.05979835 -0.06339955 0.04452637 -0.09378710 2 0.00495295 -0.00408573 -0.23852059 0.04658845 -0.01768924 3 0.00769060 0.09533441 2.57387184 -0.35276203 0.28562934 4 0.00260833 -0.03849130 -2.01747569 0.35120221 -0.08519418 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00003596 -0.01130976 0.02064904 -0.12869212 0.62486033 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00012788 0.03857229 -0.07425997 0.46064325 -2.25984968 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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0.00000000 -0.00051229 3.28571617 -3.27168461 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00133426 -0.00202395 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461 59 -0.00202395 -0.00133426 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.03007349 3.28235504 -3.28215570 61 -0.45141919 0.68476055 0.00000000 0.00000000 0.00000000 62 0.30623423 0.20188080 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131 64 -0.20188080 0.30623423 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.20216218 0.30666106 0.00000000 0.00000000 0.00000000 67 0.68476055 0.45141919 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131 69 0.30666106 0.20216218 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.93885003 -0.07517513 0.03551047 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993142 2 0.04680220 3 0.24982508 4 0.35391942 5 0.45059597 6 0.47694795 7 0.47694795 8 0.54599414 9 0.54599414 10 0.62160609 11 1.12656350 12 1.22266082 13 1.78201080 14 1.82280558 15 1.82280558 16 1.89726282 17 1.89726282 18 1.97514452 19 2.06811312 20 2.06811312 21 2.06833682 22 2.06833682 23 2.08655332 24 2.11288015 25 2.11288015 26 2.11301453 27 2.11301453 28 2.13724232 29 3.05056204 30 3.14049552 31 4.39639430 32 4.42730002 33 4.42730002 34 4.48309525 35 4.48309525 36 4.58970068 37 6.05495568 38 6.05495568 39 6.05495680 40 6.05495680 41 6.05495992 42 6.05495992 43 6.05524021 44 6.08664783 45 6.08664783 46 6.08664812 47 6.08664812 48 6.08664856 49 6.08664856 50 6.08692018 51 8.12077600 52 8.12077600 53 8.12079725 54 8.12079725 55 8.12407901 56 8.16490318 57 8.16490318 58 8.16492468 59 8.16492468 60 8.16877702 61 9.63503297 62 9.69046050 63 9.69919474 64 9.69919474 65 9.70902928 66 9.74439136 67 9.74439136 68 9.78952570 69 22.22440646 70 22.65742670 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993142 2 0.04680220 3 0.24982508 4 0.35391942 5 0.45059597 6 0.47694795 7 0.47694795 8 0.54599414 9 0.54599414 10 0.62160609 11 1.12656350 12 1.22266082 13 1.78201080 14 1.82280558 15 1.82280558 16 1.89726282 17 1.89726282 18 1.97514452 19 2.06811312 20 2.06811312 21 2.06833682 22 2.06833682 23 2.08655332 24 2.11288015 25 2.11288015 26 2.11301453 27 2.11301453 28 2.13724232 29 3.05056204 30 3.14049552 31 4.39639430 32 4.42730002 33 4.42730002 34 4.48309525 35 4.48309525 36 4.58970068 37 6.05495568 38 6.05495568 39 6.05495680 40 6.05495680 41 6.05495992 42 6.05495992 43 6.05524021 44 6.08664783 45 6.08664783 46 6.08664812 47 6.08664812 48 6.08664856 49 6.08664856 50 6.08692018 51 8.12077600 52 8.12077600 53 8.12079725 54 8.12079725 55 8.12407901 56 8.16490318 57 8.16490318 58 8.16492468 59 8.16492468 60 8.16877702 61 9.63503297 62 9.69046050 63 9.69919474 64 9.69919474 65 9.70902928 66 9.74439136 67 9.74439136 68 9.78952570 69 22.22440646 70 22.65742670 Total CPU time for UHF = 1.559 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.056 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 | 0.548828 | 14.934366 | | 2 | 0.549233 | 14.945382 | | 3 | 0.794252 | 21.612702 | | 4 | 0.794401 | 21.616760 | | 5 | 0.857640 | 23.337586 | | 6 | 0.858428 | 23.359022 | | 7 | 0.979467 | 26.652646 | | 8 | 0.990703 | 26.958405 | | 9 | 1.029775 | 28.021607 | | 10 | 1.029775 | 28.021607 | | 11 | 1.036491 | 28.204350 | | 12 | 1.036491 | 28.204350 | | 13 | 1.053271 | 28.660964 | | 14 | 1.053271 | 28.660964 | | 15 | 1.053381 | 28.663951 | | 16 | 1.053381 | 28.663951 | | 17 | 1.148216 | 31.244549 | | 18 | 1.149013 | 31.266249 | | 19 | 1.699809 | 46.254164 | | 20 | 1.700930 | 46.284662 | ------------------------------------------------------------- *** 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| -13.603827 -13.603827| 0.023050 0.023050| 0.963825 0.963825| -13.581610 -13.581610| | 2| 1.273553 1.273553| -0.758240 -0.758240| 0.982120 0.982120| 0.528870 0.528870| | 3| 6.798087 6.798087| -0.182661 -0.182661| 0.993321 0.993321| 6.616646 6.616646| | 4| 9.630638 9.630638| -0.961262 -0.961262| 0.969604 0.969604| 8.698595 8.698595| | 5| 12.261341 12.261341| -0.371378 -0.371378| 0.986647 0.986647| 11.894922 11.894922| | 6| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380| | 7| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380| | 8| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463| | 9| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463| | 10| 16.914763 16.914763| -0.565324 -0.565324| 0.939748 0.939748| 16.383502 16.383502| | 11| 30.655354 30.655354| -0.478060 -0.478060| 0.779690 0.779690| 30.282616 30.282616| | 12| 33.270296 33.270296| -0.467130 -0.467130| 0.487213 0.487213| 33.042704 33.042704| | 13| 48.490984 48.490984| -0.503286 -0.503286| 0.572028 0.572028| 48.203090 48.203090| | 14| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060| | 15| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060| | 16| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238| | 17| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238| | 18| 53.746420 53.746420| -1.063211 -1.063211| 0.806130 0.806130| 52.889334 52.889334| | 19| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961| | 20| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961| | 21| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470| | 22| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470| | 23| 56.778008 56.778008| -0.652015 -0.652015| 0.854864 0.854864| 56.220624 56.220624| | 24| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841| | 25| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841| | 26| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974| | 27| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974| | 28| 58.157326 58.157326| -0.808736 -0.808736| 0.717937 0.717937| 57.576704 57.576704| | 29| 83.010021 83.010021| 0.362971 0.362971| 0.650999 0.650999| 83.246315 83.246315| | 30| 85.457236 85.457236| 0.955843 0.955843| 0.298454 0.298454| 85.742511 85.742511| | 31| 119.631982 119.631982| -0.526165 -0.526165| 0.857349 0.857349| 119.180875 119.180875| | 32| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390| | 33| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390| | 34| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013| | 35| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013| | 36| 124.892117 124.892117| -0.858016 -0.858016| 0.879216 0.879216| 124.137735 124.137735| | 37| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317| | 38| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317| | 39| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549| | 40| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549| | 41| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081| | 42| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081| | 43| 164.771479 164.771479| -0.771891 -0.771891| 0.958771 0.958771| 164.031411 164.031411| | 44| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837| | 45| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837| | 46| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631| | 47| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631| | 48| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459| | 49| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459| | 50| 165.633535 165.633535| -0.811512 -0.811512| 0.952356 0.952356| 164.860686 164.860686| | 51| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775| | 52| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775| | 53| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581| | 54| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581| | 55| 221.067450 221.067450| -2.232322 -2.232322| 0.861661 0.861661| 219.143946 219.143946| | 56| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253| | 57| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253| | 58| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753| | 59| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753| | 60| 222.283745 222.283745| -2.329205 -2.329205| 0.843746 0.843746| 220.318488 220.318488| | 61| 262.182601 262.182601| -2.746857 -2.746857| 0.881185 0.881185| 259.762114 259.762114| | 62| 263.690861 263.690861| -1.943183 -1.943183| 0.806036 0.806036| 262.124586 262.124586| | 63| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264| | 64| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264| | 65| 264.196144 264.196144| -2.612455 -2.612455| 0.607938 0.607938| 262.607933 262.607933| | 66| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649| | 67| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649| | 68| 266.386563 266.386563| -1.862928 -1.862928| 0.902180 0.902180| 264.705866 264.705866| | 69| 604.756903 604.756903| -0.834774 -0.834774| 0.973065 0.973065| 603.944614 603.944614| | 70| 616.539984 616.539984| -1.495818 -1.495818| 0.889757 0.889757| 615.209070 615.209070| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.581610 eV UG0W0 LUMO energy: 0.528870 eV UG0W0 HOMO-LUMO gap : 14.110481 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028297 au RPA@UG0W0 correlation energy: -0.028351 au GM@UG0W0 total energy : -1.054166 au GM@UG0W0 correlation energy: -0.054220 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.353812 | 9.627708 | | 2 | 0.354149 | 9.636891 | | 3 | 0.483947 | 13.168866 | | 4 | 0.485469 | 13.210290 | | 5 | 0.577292 | 15.708928 | | 6 | 0.589391 | 16.038146 | | 7 | 0.604546 | 16.450529 | | 8 | 0.604546 | 16.450529 | | 9 | 0.612062 | 16.655048 | | 10 | 0.612062 | 16.655048 | | 11 | 0.699263 | 19.027912 | | 12 | 0.701325 | 19.084017 | | 13 | 0.867473 | 23.605145 | | 14 | 0.867473 | 23.605145 | | 15 | 0.867624 | 23.609249 | | 16 | 0.867624 | 23.609249 | | 17 | 0.893407 | 24.310832 | | 18 | 0.895184 | 24.359197 | | 19 | 1.245045 | 33.879403 | | 20 | 1.245169 | 33.882775 | ------------------------------------------------------------- --------------------------------------------------------------- Transition dipole moment (au) --------------------------------------------------------------- # X Y Z dip. str. osc. str. --------------------------------------------------------------- 1 -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.481319 0.231668 0.054697 3 0.000000 -0.000000 0.269072 0.072400 0.023358 4 -0.000000 0.000000 -0.000000 0.000000 0.000000 5 -0.000000 0.000000 -1.170546 1.370177 0.527329 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 -0.000000 -0.000000 0.000000 0.000000 0.000000 9 -0.790749 1.076682 0.000000 1.784528 0.728161 10 1.076682 0.790749 0.000000 1.784528 0.728161 11 0.000000 0.000000 -0.386015 0.149007 0.069464 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.012288 0.004547 -0.000000 0.000172 0.000099 14 -0.004547 0.012288 0.000000 0.000172 0.000099 15 0.000000 0.000000 -0.000000 0.000000 0.000000 16 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.164159 0.026948 0.016082 19 0.000000 0.000000 -0.003759 0.000014 0.000012 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.627708 eV f = 0.0000 = 0.2469 ------------------------------------------------------------- 1A -> 2A = -0.698319 1B -> 2B = 0.698319 ------------------------------------------------------------- Excitation n. 2: 9.636891 eV f = 0.0547 = 0.2628 ------------------------------------------------------------- 1A -> 2A = -0.698771 1B -> 2B = -0.698771 ------------------------------------------------------------- Excitation n. 3: 13.168866 eV f = 0.0234 = 0.9717 ------------------------------------------------------------- 1A -> 3A = -0.697389 1B -> 3B = -0.697389 ------------------------------------------------------------- Excitation n. 4: 13.210290 eV f = 0.0000 = 0.9734 ------------------------------------------------------------- 1A -> 3A = -0.696938 1B -> 3B = 0.696938 ------------------------------------------------------------- Excitation n. 5: 15.708928 eV f = 0.5273 = 0.9059 ------------------------------------------------------------- 1A -> 4A = -0.464439 1A -> 5A = 0.485007 1A -> 10A = -0.195926 1B -> 4B = 0.464439 1B -> 5B = 0.485007 1B -> 10B = 0.195926 ------------------------------------------------------------- Excitation n. 6: 16.038146 eV f = 0.0000 = 0.8808 ------------------------------------------------------------- 1A -> 4A = 0.486747 1A -> 5A = -0.467806 1A -> 10A = 0.193867 1B -> 4B = 0.486747 1B -> 5B = 0.467806 1B -> 10B = 0.193867 ------------------------------------------------------------- Excitation n. 7: 16.450529 eV f = 0.0000 = 1.0033 ------------------------------------------------------------- 1A -> 6A = -0.674692 1A -> 7A = -0.195811 1B -> 6B = -0.430952 1B -> 7B = 0.554826 ------------------------------------------------------------- Excitation n. 8: 16.450529 eV f = 0.0000 = 1.0033 ------------------------------------------------------------- 1A -> 6A = -0.195811 1A -> 7A = 0.674692 1B -> 6B = -0.554826 1B -> 7B = -0.430952 ------------------------------------------------------------- Excitation n. 9: 16.655048 eV f = 0.7282 = 0.9978 ------------------------------------------------------------- 1A -> 6A = -0.673681 1A -> 7A = -0.196104 1B -> 6B = 0.429961 1B -> 7B = -0.554469 ------------------------------------------------------------- Excitation n. 10: 16.655048 eV f = 0.7282 = 0.9978 ------------------------------------------------------------- 1A -> 6A = 0.196104 1A -> 7A = -0.673681 1B -> 6B = -0.554469 1B -> 7B = -0.429961 ------------------------------------------------------------- Excitation n. 11: 19.027912 eV f = 0.0695 = 0.9020 ------------------------------------------------------------- 1A -> 4A = 0.529290 1A -> 5A = 0.453336 1A -> 10A = -0.109663 1B -> 4B = -0.529290 1B -> 5B = 0.453336 1B -> 10B = 0.109663 ------------------------------------------------------------- Excitation n. 12: 19.084017 eV f = 0.0000 = 0.8976 ------------------------------------------------------------- 1A -> 4A = -0.509144 1A -> 5A = -0.473696 1A -> 10A = 0.119700 1B -> 4B = -0.509144 1B -> 5B = 0.473696 1B -> 10B = 0.119700 ------------------------------------------------------------- Excitation n. 13: 23.605145 eV f = 0.0001 = 1.0022 ------------------------------------------------------------- 1A -> 8A = -0.586893 1A -> 9A = -0.385314 1B -> 8B = 0.211149 1B -> 9B = 0.669572 ------------------------------------------------------------- Excitation n. 14: 23.605145 eV f = 0.0001 = 1.0022 ------------------------------------------------------------- 1A -> 8A = 0.385314 1A -> 9A = -0.586893 1B -> 8B = -0.669572 1B -> 9B = 0.211149 ------------------------------------------------------------- Excitation n. 15: 23.609249 eV f = 0.0000 = 0.9968 ------------------------------------------------------------- 1A -> 8A = 0.494602 1A -> 9A = 0.499547 1B -> 9B = 0.699738 ------------------------------------------------------------- Excitation n. 16: 23.609249 eV f = 0.0000 = 0.9968 ------------------------------------------------------------- 1A -> 8A = -0.499547 1A -> 9A = 0.494602 1B -> 8B = -0.699738 ------------------------------------------------------------- Excitation n. 17: 24.310832 eV f = 0.0000 = 1.0181 ------------------------------------------------------------- 1A -> 5A = 0.220492 1A -> 10A = 0.668140 1B -> 5B = -0.220492 1B -> 10B = 0.668140 ------------------------------------------------------------- Excitation n. 18: 24.359197 eV f = 0.0161 = 0.9708 ------------------------------------------------------------- 1A -> 5A = 0.217016 1A -> 10A = 0.669303 1B -> 5B = 0.217016 1B -> 10B = -0.669303 ------------------------------------------------------------- Excitation n. 19: 33.879403 eV f = 0.0000 = 1.0027 ------------------------------------------------------------- 1A -> 11A = -0.703937 1B -> 11B = -0.703937 ------------------------------------------------------------- Excitation n. 20: 33.882775 eV f = 0.0000 = 0.9978 ------------------------------------------------------------- 1A -> 11A = -0.703713 1B -> 11B = 0.703713 Thomas-Reiche-Kuhn sum rule = 2.147462 ------------------------------------------------------------------------------- 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 = -0.9999462082 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.503 seconds Total CPU time for QuAcK = 19.050 seconds