209 significant shell pairs computed in 0.000105 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.805755 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 6.6140414391 ------------------ Nuclear repulsion energy = 0.1511934888 ------------------ 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 = 0.816 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9928174167 | -0.6223140787 | 1.000000 | | 2 | -0.9989937833 | -0.6249859708 | 0.012753 | | 3 | -0.9996564080 | -0.6253551701 | 0.005202 | | 4 | -0.9997458818 | -0.6254645026 | 0.002086 | | 5 | -0.9997590208 | -0.6255063536 | 0.000829 | | 6 | -0.9997610037 | -0.6255230733 | 0.000328 | | 7 | -0.9997613059 | -0.6255297658 | 0.000130 | | 8 | -0.9997613521 | -0.6255324358 | 0.000051 | | 9 | -0.9997613592 | -0.6255334978 | 0.000020 | | 10 | -0.9997613603 | -0.6255339193 | 0.000008 | | 11 | -0.9997613605 | -0.6255340864 | 0.000003 | | 12 | -0.9997613605 | -0.6255341526 | 0.000001 | | 13 | -0.9997613605 | -0.6255341788 | 0.000000 | | 14 | -0.9997613605 | -0.6255341891 | 0.000000 | | 15 | -0.9997613605 | -0.6255341932 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3019339261 au One-electron a energy: -1.3019339261 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.0011500798 au Kinetic a energy: 1.0011500798 au Kinetic b energy: 0.0000000000 au Potential energy: -2.3030840059 au Potential a energy: -2.3030840059 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.1509790768 au Two-electron aa energy: 0.1509790768 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.7765132700 au Hartree aa energy: 0.7765132700 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6255341932 au Exchange a energy: -0.6255341932 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.1509548493 au Nuclear repulsion: 0.1511934888 au UHF energy: -0.9997613605 au ------------------------------------------------- UHF HOMO a energy: -13.447762 eV UHF LUMO a energy: 6.109264 eV UHF HOMOa-LUMOa gap: 19.557027 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: 0.851112 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 -0.70729770 0.72283744 0.00498777 0.08795509 0.03677330 2 0.00345743 -0.00349281 -0.14467539 0.19144749 0.02468667 3 0.00634408 -0.00455943 1.64305601 -1.96302347 -0.38756183 4 0.00377839 0.00004032 -1.25497220 1.56372597 0.28154379 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00023041 -0.00022733 -0.04982122 -0.06535839 -0.56153383 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00056213 0.00054013 0.17845043 0.23395752 2.03012833 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -0.00073654 -0.00083344 -0.10507815 -0.14295964 -1.07273914 14 -0.00050606 0.00051296 -0.01569153 0.01726560 0.00379241 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0.00000000 60 0.00000000 0.00000000 0.10556881 -3.25015659 -3.31230766 61 1.79432749 -3.11624139 0.00000000 0.00000000 0.00000000 62 -1.39362552 -0.80244765 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.66705592 -0.00012432 0.04488903 64 0.80244765 -1.39362552 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.80251434 -1.39374135 0.00000000 0.00000000 0.00000000 67 -3.11624139 -1.79432749 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.66705592 -0.00012432 0.04488903 69 -1.39374135 -0.80251434 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -3.73046230 -0.00180912 0.10275473 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50577961 2 -0.49419616 3 0.22451132 4 0.26269453 5 0.44111382 6 0.47279817 7 0.47279817 8 0.48393307 9 0.48393307 10 0.55230098 11 1.12782084 12 1.12903151 13 1.76372764 14 1.81668099 15 1.81668099 16 1.83463098 17 1.83463098 18 1.92345207 19 2.06807871 20 2.06807871 21 2.06823963 22 2.06823963 23 2.06825262 24 2.06825262 25 2.06843411 26 2.06843411 27 2.07001062 28 2.08150060 29 3.04613820 30 3.07072327 31 4.37410487 32 4.42199194 33 4.42199194 34 4.44009879 35 4.44009879 36 4.53510569 37 6.05518051 38 6.05518051 39 6.05518266 40 6.05518266 41 6.05518968 42 6.05518968 43 6.05518997 44 6.05518997 45 6.05520139 46 6.05520139 47 6.05520155 48 6.05520155 49 6.05525322 50 6.05536365 51 8.12102026 52 8.12102026 53 8.12110337 54 8.12110337 55 8.12110940 56 8.12110940 57 8.12117674 58 8.12117674 59 8.12176963 60 8.12453944 61 9.63385572 62 9.64771609 63 9.67307282 64 9.69601878 65 9.69601878 66 9.70495250 67 9.70495250 68 9.75214331 69 22.30243604 70 22.56527236 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 0.03127780 2 0.06482345 3 0.34917859 4 0.36175873 5 0.50583705 6 0.53887571 7 0.53887571 8 0.55057647 9 0.55057647 10 0.62210398 11 1.22292215 12 1.22356764 13 1.83463757 14 1.88587965 15 1.88587965 16 1.90333479 17 1.90333479 18 1.98873056 19 2.11292624 20 2.11292624 21 2.11305911 22 2.11305911 23 2.11307039 24 2.11307039 25 2.11322394 26 2.11322394 27 2.11497360 28 2.12703228 29 3.12212970 30 3.14620210 31 4.42333375 32 4.47038373 33 4.47038373 34 4.48818609 35 4.48818609 36 4.58169349 37 6.08691116 38 6.08691116 39 6.08691133 40 6.08691133 41 6.08691984 42 6.08691984 43 6.08692001 44 6.08692001 45 6.08693286 46 6.08693286 47 6.08693304 48 6.08693304 49 6.08698479 50 6.08708885 51 8.16520957 52 8.16520957 53 8.16528919 54 8.16528919 55 8.16529478 56 8.16529478 57 8.16535868 58 8.16535868 59 8.16596318 60 8.16869029 61 9.69537141 62 9.70937363 63 9.71701054 64 9.73915533 65 9.73915533 66 9.74798977 67 9.74798977 68 9.79487846 69 22.31444258 70 22.57733738 Total CPU time for UHF = 1.212 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.156 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 | 0.736938 | 20.053094 | | 2 | 0.744076 | 20.247345 | | 3 | 0.790406 | 21.508049 | | 4 | 0.797211 | 21.693229 | | 5 | 0.957517 | 26.055357 | | 6 | 0.972310 | 26.457901 | | 7 | 0.976301 | 26.566500 | | 8 | 0.976301 | 26.566500 | | 9 | 0.978382 | 26.623122 | | 10 | 0.978382 | 26.623122 | | 11 | 1.041161 | 28.331434 | | 12 | 1.041161 | 28.331434 | | 13 | 1.044811 | 28.430758 | | 14 | 1.044811 | 28.430758 | | 15 | 1.090635 | 29.677686 | | 16 | 1.094789 | 29.790713 | | 17 | 1.628300 | 44.308295 | | 18 | 1.628319 | 44.308821 | | 19 | 1.705583 | 46.411289 | | 20 | 1.705635 | 46.412683 | ------------------------------------------------------------- *** 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| -13.762964 0.851112| 0.020015 -0.699972| 0.964644 0.983890| -13.743656 0.162417| | 2| -13.447762 1.763936| 0.009181 -0.824940| 0.964347 0.980807| -13.438909 0.954830| | 3| 6.109264 9.501633| -0.161285 -1.062017| 0.993775 0.967586| 5.948983 8.474041| | 4| 7.148282 9.843956| -0.135220 -0.906386| 0.994947 0.971740| 7.013745 8.963185| | 5| 12.003318 13.764527| -0.261494 -0.542630| 0.991364 0.979245| 11.744082 13.233160| | 6| 12.865494 14.663555| -0.281657 -0.561892| 0.990870 0.979039| 12.586408 14.113441| | 7| 12.865494 14.663555| -0.281657 -0.561892| 0.990870 0.979039| 12.586408 14.113441| | 8| 13.168490 14.981949| -0.290545 -0.576469| 0.990578 0.978283| 12.880682 14.417999| | 9| 13.168490 14.981949| -0.290545 -0.576469| 0.990578 0.978283| 12.880682 14.417999| | 10| 15.028875 16.928311| -0.348455 -0.691786| 0.988471 0.968257| 14.684437 16.258485| | 11| 30.689568 33.277407| -0.569296 -0.430662| 0.813275 0.617716| 30.226574 33.011380| | 12| 30.722512 33.294971| -0.558524 -0.495449| 0.824597 0.584102| 30.261955 33.005579| | 13| 47.993474 49.923031| -0.719969 -0.863089| 0.941656 0.922923| 47.315510 49.126467| | 14| 49.434408 51.317399| -0.829920 -1.018599| 0.949125 0.933238| 48.646710 50.366805| | 15| 49.434408 51.317399| -0.829920 -1.018599| 0.949125 0.933238| 48.646710 50.366805| | 16| 49.922852 51.792378| -0.859170 -1.057063| 0.947122 0.931442| 49.109113 50.807785| | 17| 49.922852 51.792378| -0.859170 -1.057063| 0.947122 0.931442| 49.109113 50.807785| | 18| 52.339797 54.116115| -1.002263 -1.191957| 0.660387 0.812730| 51.677915 53.147376| | 19| 56.275288 57.495652| -0.556850 -0.651362| 0.947706 0.946891| 55.747558 56.878882| | 20| 56.275288 57.495652| -0.556850 -0.651362| 0.947706 0.946891| 55.747558 56.878882| | 21| 56.279667 57.499267| -0.558734 -0.658752| 0.955736 0.950973| 55.745665 56.872812| | 22| 56.279667 57.499267| -0.558734 -0.658752| 0.955736 0.950973| 55.745665 56.872812| | 23| 56.280021 57.499574| -0.557712 -0.657642| 0.955669 0.950897| 55.747033 56.874224| | 24| 56.280021 57.499574| -0.557712 -0.657642| 0.955669 0.950897| 55.747033 56.874224| | 25| 56.284959 57.503752| -0.546471 -0.642001| 0.949561 0.947020| 55.766051 56.895764| | 26| 56.284959 57.503752| -0.546471 -0.642001| 0.949561 0.947020| 55.766051 56.895764| | 27| 56.327858 57.551363| -0.564536 -0.662376| 0.910853 0.931935| 55.813649 56.934072| | 28| 56.640516 57.879496| -0.624600 -0.722703| 0.831608 0.915204| 56.121094 57.218076| | 29| 82.889643 84.957476| 0.967274 0.639764| 0.445749 0.561333| 83.320804 85.316597| | 30| 83.558636 85.612520| 0.600452 0.347150| 0.616497 0.654520| 83.928813 85.839737| | 31| 119.025456 120.365042| -0.552898 -0.572728| 0.819968 0.857885| 118.572097 119.873707| | 32| 120.328530 121.645337| -0.691740 -0.737758| 0.793372 0.854966| 119.779722 121.014579| | 33| 120.328530 121.645337| -0.691740 -0.737758| 0.793372 0.854966| 119.779722 121.014579| | 34| 120.821242 122.129764| -0.676064 -0.782312| 0.750310 0.815492| 120.313984 121.491795| | 35| 120.821242 122.129764| -0.676064 -0.782312| 0.750310 0.815492| 120.313984 121.491795| | 36| 123.406512 124.674230| -0.807613 -0.863044| 0.810915 0.884111| 122.751607 123.911203| | 37| 164.769854 165.633289| -0.761750 -0.800185| 0.959738 0.957782| 164.038774 164.866886| | 38| 164.769854 165.633289| -0.761750 -0.800185| 0.959738 0.957782| 164.038774 164.866886| | 39| 164.769913 165.633294| -0.761852 -0.800191| 0.959773 0.957787| 164.038708 164.866882| | 40| 164.769913 165.633294| -0.761852 -0.800191| 0.959773 0.957787| 164.038708 164.866882| | 41| 164.770104 165.633525| -0.762385 -0.800810| 0.960038 0.957914| 164.038185 164.866418| | 42| 164.770104 165.633525| -0.762385 -0.800810| 0.960038 0.957914| 164.038185 164.866418| | 43| 164.770112 165.633530| -0.762391 -0.800810| 0.960038 0.957914| 164.038188 164.866423| | 44| 164.770112 165.633530| -0.762391 -0.800810| 0.960038 0.957914| 164.038188 164.866423| | 45| 164.770422 165.633880| -0.762734 -0.801191| 0.960085 0.957963| 164.038133 164.866369| | 46| 164.770422 165.633880| -0.762734 -0.801191| 0.960085 0.957963| 164.038133 164.866369| | 47| 164.770427 165.633885| -0.762734 -0.801191| 0.960085 0.957963| 164.038138 164.866374| | 48| 164.770427 165.633885| -0.762734 -0.801191| 0.960085 0.957963| 164.038138 164.866374| | 49| 164.771833 165.635293| -0.761252 -0.799828| 0.959842 0.957661| 164.041151 164.869328| | 50| 164.774838 165.638125| -0.761700 -0.800144| 0.959535 0.957589| 164.043960 164.871916| | 51| 220.984217 222.186670| -2.225715 -2.320691| 0.864584 0.857383| 219.059900 220.196949| | 52| 220.984217 222.186670| -2.225715 -2.320691| 0.864584 0.857383| 219.059900 220.196949| | 53| 220.986479 222.188836| -2.233815 -2.328775| 0.866005 0.859222| 219.051983 220.187901| | 54| 220.986479 222.188836| -2.233815 -2.328775| 0.866005 0.859222| 219.051983 220.187901| | 55| 220.986643 222.188988| -2.233803 -2.328762| 0.866002 0.859219| 219.052166 220.188072| | 56| 220.986643 222.188988| -2.233803 -2.328762| 0.866002 0.859219| 219.052166 220.188072| | 57| 220.988475 222.190727| -2.226230 -2.321281| 0.864638 0.857519| 219.063592 220.200184| | 58| 220.988475 222.190727| -2.226230 -2.321281| 0.864638 0.857519| 219.063592 220.200184| | 59| 221.004609 222.207176| -2.227256 -2.323650| 0.858893 0.852967| 219.091635 220.225178| | 60| 221.079979 222.281385| -2.234237 -2.329730| 0.861923 0.855773| 219.154238 220.287666| | 61| 262.150567 263.824494| -2.689783 -2.806942| 0.838292 0.864908| 259.895743 261.396746| | 62| 262.527727 264.205514| -2.757087 -2.904084| 0.869935 0.874512| 260.129239 261.665856| | 63| 263.217718 264.413325| -1.647931 -1.759246| 0.931409 0.924019| 261.682820 262.787748| | 64| 263.842110 265.015915| -1.695250 -1.762893| 0.929621 0.926427| 262.266170 263.382723| | 65| 263.842110 265.015915| -1.695250 -1.762893| 0.929621 0.926427| 262.266170 263.382723| | 66| 264.085209 265.256313| -1.712208 -1.780414| 0.928730 0.925457| 262.495030 263.608617| | 67| 264.085209 265.256313| -1.712208 -1.780414| 0.928730 0.925457| 262.495030 263.608617| | 68| 265.369336 266.532219| -1.792111 -1.869927| 0.918787 0.915096| 263.722767 264.821055| | 69| 606.880196 607.206911| -0.875809 -0.879077| 0.971104 0.970881| 606.029695 606.353431| | 70| 614.032337 614.360643| -1.175995 -1.181942| 0.946784 0.946232| 612.918924 613.242252| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: 0.162417 eV UG0W0 HOMO-LUMO gap : 0.162417 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.028063 au RPA@UG0W0 correlation energy: -0.028302 au GM@UG0W0 total energy : -1.053933 au GM@UG0W0 correlation energy: -0.054172 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.023700 | 0.644897 | | 2 | 0.024030 | 0.653882 | | 3 | 0.362008 | 9.850747 | | 4 | 0.362055 | 9.852011 | | 5 | 0.457732 | 12.455511 | | 6 | 0.458401 | 12.473721 | | 7 | 0.579384 | 15.765842 | | 8 | 0.582437 | 15.848924 | | 9 | 0.598221 | 16.278411 | | 10 | 0.598221 | 16.278411 | | 11 | 0.598631 | 16.289579 | | 12 | 0.598631 | 16.289579 | | 13 | 0.704885 | 19.180900 | | 14 | 0.705385 | 19.194492 | | 15 | 0.876429 | 23.848850 | | 16 | 0.876429 | 23.848850 | | 17 | 0.876915 | 23.862079 | | 18 | 0.876915 | 23.862079 | | 19 | 0.882275 | 24.007929 | | 20 | 0.886367 | 24.119270 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.644897 eV f = 0.0000 = 0.0032 ------------------------------------------------------------- 1A -> 2B = -0.624504 1A -> 4B = -0.260830 2A -> 1B = -0.663241 2A -> 3B = 0.305326 ------------------------------------------------------------- Excitation n. 2: 0.653882 eV f = 0.0000 = 1.9969 ------------------------------------------------------------- 1A -> 1B = 0.639147 1A -> 3B = -0.297169 2A -> 2B = 0.649792 2A -> 4B = 0.268176 ------------------------------------------------------------- Excitation n. 3: 9.850747 eV f = 0.0000 = 0.2864 ------------------------------------------------------------- 1A -> 2B = -0.632066 1A -> 4B = -0.134887 2A -> 1B = 0.735076 2A -> 3B = 0.182414 ------------------------------------------------------------- Excitation n. 4: 9.852011 eV f = 0.0000 = 0.2701 ------------------------------------------------------------- 1A -> 1B = 0.752056 1A -> 3B = 0.146675 2A -> 2B = -0.625272 2A -> 4B = -0.110040 ------------------------------------------------------------- Excitation n. 5: 12.455511 eV f = 0.0000 = 0.9589 ------------------------------------------------------------- 1A -> 1B = -0.144783 1A -> 3B = -0.637247 1A -> 5B = -0.120079 2A -> 2B = -0.421698 2A -> 4B = 0.601608 ------------------------------------------------------------- Excitation n. 6: 12.473721 eV f = 0.0000 = 0.9295 ------------------------------------------------------------- 1A -> 2B = 0.450114 1A -> 4B = -0.554268 2A -> 1B = 0.123936 2A -> 3B = 0.665151 2A -> 5B = 0.117139 ------------------------------------------------------------- Excitation n. 7: 15.765842 eV f = 0.0000 = 0.9146 ------------------------------------------------------------- 1A -> 4B = -0.414903 1A -> 10B = 0.461525 2A -> 3B = -0.399540 2A -> 5B = 0.665774 ------------------------------------------------------------- Excitation n. 8: 15.848924 eV f = 0.0000 = 0.9052 ------------------------------------------------------------- 1A -> 3B = 0.434932 1A -> 5B = -0.635076 2A -> 4B = 0.403830 2A -> 10B = -0.480536 ------------------------------------------------------------- Excitation n. 9: 16.278411 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.646020 1A -> 9B = -0.200230 2A -> 6B = -0.465407 2A -> 7B = 0.566160 ------------------------------------------------------------- Excitation n. 10: 16.278411 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.200230 1A -> 9B = 0.646020 2A -> 6B = 0.566160 2A -> 7B = 0.465407 ------------------------------------------------------------- Excitation n. 11: 16.289579 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.210838 1A -> 7B = 0.670170 2A -> 8B = -0.705385 ------------------------------------------------------------- Excitation n. 12: 16.289579 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = 0.670170 1A -> 7B = 0.210838 2A -> 9B = 0.705385 ------------------------------------------------------------- Excitation n. 13: 19.180900 eV f = 0.0000 = 0.8853 ------------------------------------------------------------- 1A -> 3B = 0.521867 1A -> 5B = 0.496561 2A -> 4B = 0.613651 2A -> 10B = 0.316519 ------------------------------------------------------------- Excitation n. 14: 19.194492 eV f = 0.0000 = 0.8845 ------------------------------------------------------------- 1A -> 4B = -0.648647 1A -> 10B = -0.283893 2A -> 3B = -0.498124 2A -> 5B = -0.496102 ------------------------------------------------------------- Excitation n. 15: 23.848850 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.648030 1A -> 7B = 0.289673 2A -> 8B = 0.509088 2A -> 9B = 0.486733 ------------------------------------------------------------- Excitation n. 16: 23.848850 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 6B = -0.289673 1A -> 7B = -0.648030 2A -> 8B = -0.486733 2A -> 9B = 0.509088 ------------------------------------------------------------- Excitation n. 17: 23.862079 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.729288 2A -> 6B = 0.329983 2A -> 7B = -0.592762 ------------------------------------------------------------- Excitation n. 18: 23.862079 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 9B = -0.729288 2A -> 6B = 0.592762 2A -> 7B = 0.329983 ------------------------------------------------------------- Excitation n. 19: 24.007929 eV f = 0.0000 = 0.9960 ------------------------------------------------------------- 1A -> 3B = 0.106507 1A -> 5B = -0.568890 2A -> 10B = 0.810596 ------------------------------------------------------------- Excitation n. 20: 24.119270 eV f = 0.0000 = 0.9954 ------------------------------------------------------------- 1A -> 10B = -0.833069 2A -> 3B = -0.110167 2A -> 5B = 0.534877 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 = -0.9997613605 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 17.709 seconds