210 significant shell pairs computed in 0.000106 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.628190 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 3.4015070258 ------------------ Nuclear repulsion energy = 0.2939873393 ------------------ 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 = 1.212 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.9280354683 | -0.5046681203 | 1.000000 | | 2 | -0.9600202991 | -0.4639520171 | 0.027421 | | 3 | -0.9674647426 | -0.4649664548 | 0.029442 | | 4 | -0.9762956068 | -0.4812955145 | 0.033664 | | 5 | -0.9866870816 | -0.5057614592 | 0.033924 | | 6 | -0.9960684472 | -0.5326267692 | 0.029429 | | 7 | -1.0024471633 | -0.5563355432 | 0.022225 | | 8 | -1.0058474795 | -0.5741002890 | 0.015112 | | 9 | -1.0073637582 | -0.5860460990 | 0.009592 | | 10 | -1.0079649391 | -0.5935728875 | 0.005840 | | 11 | -1.0081866214 | -0.5981406539 | 0.003472 | | 12 | -1.0082649033 | -0.6008537223 | 0.002036 | | 13 | -1.0082918536 | -0.6024453140 | 0.001185 | | 14 | -1.0083009956 | -0.6033722945 | 0.000687 | | 15 | -1.0083040702 | -0.6039099185 | 0.000397 | | 16 | -1.0083050992 | -0.6042209572 | 0.000229 | | 17 | -1.0083054426 | -0.6044006465 | 0.000132 | | 18 | -1.0083055570 | -0.6045043664 | 0.000076 | | 19 | -1.0083055950 | -0.6045642060 | 0.000044 | | 20 | -1.0083056077 | -0.6045987195 | 0.000025 | | 21 | -1.0083056119 | -0.6046186225 | 0.000015 | | 22 | -1.0083056133 | -0.6046300988 | 0.000008 | | 23 | -1.0083056138 | -0.6046367159 | 0.000005 | | 24 | -1.0083056139 | -0.6046405311 | 0.000003 | | 25 | -1.0083056140 | -0.6046427308 | 0.000002 | | 26 | -1.0083056140 | -0.6046439990 | 0.000001 | | 27 | -1.0083056140 | -0.6046447301 | 0.000001 | | 28 | -1.0083056140 | -0.6046451517 | 0.000000 | | 29 | -1.0083056140 | -0.6046453947 | 0.000000 | | 30 | -1.0083056140 | -0.6046455349 | 0.000000 | | 31 | -1.0083056140 | -0.6046456157 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.6095740186 au One-electron a energy: -0.8047870093 au One-electron b energy: -0.8047870093 au Kinetic energy: 0.9572888968 au Kinetic a energy: 0.4786444484 au Kinetic b energy: 0.4786444484 au Potential energy: -2.5668629155 au Potential a energy: -1.2834314577 au Potential b energy: -1.2834314577 au ------------------------------------------------- Two-electron energy: 0.3072810653 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.3072810653 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.9119266810 au Hartree aa energy: 0.3023228078 au Hartree ab energy: 0.3072810653 au Hartree bb energy: 0.3023228078 au Exchange energy: -0.6046456157 au Exchange a energy: -0.3023228078 au Exchange b energy: -0.3023228078 au ------------------------------------------------- Electronic energy: -1.3022929533 au Nuclear repulsion: 0.2939873393 au UHF energy: -1.0083056140 au ------------------------------------------------- UHF HOMO a energy: -13.537826 eV UHF LUMO a energy: 1.679859 eV UHF HOMOa-LUMOa gap: 15.217685 eV ------------------------------------------------- UHF HOMO b energy: -13.537826 eV UHF LUMO b energy: 1.679859 eV UHF HOMOb-LUMOb gap : 15.217685 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.074311 (exact) : 0.000000 : 0.825691 ------------------------------------------------- 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 -0.13445289 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0.22865736 0.00000000 0.00000000 0.00000000 0.00000000 47 0.62476332 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 0.31846739 0.56310817 -0.02543640 -0.17985125 49 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00043978 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029 53 0.00120162 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.23213270 -0.68074905 3.49658467 -3.55355066 55 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00110593 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972 59 -0.00302176 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.47253697 0.82813243 3.18041623 -3.60564236 61 1.63867528 0.00000000 0.00000000 0.00000000 0.00000000 62 2.00234190 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724 64 0.73283786 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.72611853 0.00000000 0.00000000 0.00000000 0.00000000 67 4.47737260 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724 69 1.98398257 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 2.16018971 4.40358621 0.15269262 -0.46891834 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49750592 2 0.06173369 3 0.24665037 4 0.34757535 5 0.43633321 6 0.43633321 7 0.54226777 8 0.62096790 9 0.62096790 10 0.88342539 11 1.15316579 12 1.24386000 13 1.62326984 14 1.81778268 15 1.81778268 16 1.89013807 17 1.89013807 18 1.92125214 19 1.92125214 20 2.02848254 21 2.02848254 22 2.11727136 23 2.15200661 24 2.15200661 25 2.29885299 26 2.47890011 27 2.47890011 28 3.03931667 29 3.09931324 30 3.24916859 31 4.39434986 32 4.39434986 33 4.53345884 34 4.53345884 35 4.53559632 36 4.73070474 37 5.90849626 38 5.90849626 39 5.97628229 40 6.02124383 41 6.02124383 42 6.05355828 43 6.05355828 44 6.08381431 45 6.08381431 46 6.11715463 47 6.11715463 48 6.31784418 49 6.31784418 50 6.85608220 51 8.05837492 52 8.05837492 53 8.09911009 54 8.09911009 55 8.18476904 56 8.18476904 57 8.33852239 58 8.43639996 59 8.43639996 60 9.12905612 61 9.63594035 62 9.70043868 63 9.70043868 64 9.71481698 65 9.75870457 66 9.75870457 67 9.95622558 68 9.98734905 69 22.66861069 70 23.14965611 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49750592 2 0.06173369 3 0.24665037 4 0.34757535 5 0.43633321 6 0.43633321 7 0.54226777 8 0.62096790 9 0.62096790 10 0.88342539 11 1.15316579 12 1.24386000 13 1.62326984 14 1.81778268 15 1.81778268 16 1.89013807 17 1.89013807 18 1.92125214 19 1.92125214 20 2.02848254 21 2.02848254 22 2.11727136 23 2.15200661 24 2.15200661 25 2.29885299 26 2.47890011 27 2.47890011 28 3.03931667 29 3.09931324 30 3.24916859 31 4.39434986 32 4.39434986 33 4.53345884 34 4.53345884 35 4.53559632 36 4.73070474 37 5.90849626 38 5.90849626 39 5.97628229 40 6.02124383 41 6.02124383 42 6.05355828 43 6.05355828 44 6.08381431 45 6.08381431 46 6.11715463 47 6.11715463 48 6.31784418 49 6.31784418 50 6.85608220 51 8.05837492 52 8.05837492 53 8.09911009 54 8.09911009 55 8.18476904 56 8.18476904 57 8.33852239 58 8.43639996 59 8.43639996 60 9.12905612 61 9.63594035 62 9.70043868 63 9.70043868 64 9.71481698 65 9.75870457 66 9.75870457 67 9.95622558 68 9.98734905 69 22.66861069 70 23.14965611 Total CPU time for UHF = 2.726 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.280 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 | 0.566422 | 15.413122 | | 2 | 0.594103 | 16.166359 | | 3 | 0.767964 | 20.897359 | | 4 | 0.794893 | 21.630145 | | 5 | 0.850301 | 23.137880 | | 6 | 0.877390 | 23.875001 | | 7 | 0.952470 | 25.918019 | | 8 | 0.952470 | 25.918019 | | 9 | 1.001992 | 27.265602 | | 10 | 1.001992 | 27.265602 | | 11 | 1.064187 | 28.958011 | | 12 | 1.100523 | 29.946757 | | 13 | 1.135384 | 30.895384 | | 14 | 1.135384 | 30.895384 | | 15 | 1.151396 | 31.331089 | | 16 | 1.151396 | 31.331089 | | 17 | 1.398838 | 38.064309 | | 18 | 1.413421 | 38.461154 | | 19 | 1.698135 | 46.208597 | | 20 | 1.726108 | 46.969781 | ------------------------------------------------------------- *** 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| -13.537826 -13.537826| 0.147404 0.147404| 0.951163 0.951163| -13.397621 -13.397621| | 2| 1.679859 1.679859| -0.910964 -0.910964| 0.973997 0.973997| 0.792583 0.792583| | 3| 6.711698 6.711698| -0.220374 -0.220374| 0.991158 0.991158| 6.493273 6.493273| | 4| 9.458007 9.458007| -1.035576 -1.035576| 0.964297 0.964297| 8.459405 8.459405| | 5| 11.873231 11.873231| -0.532356 -0.532356| 0.981693 0.981693| 11.350621 11.350621| | 6| 11.873231 11.873231| -0.532356 -0.532356| 0.981693 0.981693| 11.350621 11.350621| | 7| 14.755857 14.755857| -0.970192 -0.970192| 0.905106 0.905106| 13.877730 13.877730| | 8| 16.897397 16.897397| -0.733688 -0.733688| 0.965762 0.965762| 16.188829 16.188829| | 9| 16.897397 16.897397| -0.733688 -0.733688| 0.965762 0.965762| 16.188829 16.188829| | 10| 24.039229 24.039229| -0.832819 -0.832819| 0.763544 0.763544| 23.403335 23.403335| | 11| 31.379239 31.379239| -0.701176 -0.701176| 0.590687 0.590687| 30.965064 30.965064| | 12| 33.847155 33.847155| -0.064641 -0.064641| 0.312181 0.312181| 33.826975 33.826975| | 13| 44.171422 44.171422| -1.538542 -1.538542| 0.377932 0.377932| 43.589958 43.589958| | 14| 49.464386 49.464386| -1.328779 -1.328779| 0.593278 0.593278| 48.676051 48.676051| | 15| 49.464386 49.464386| -1.328779 -1.328779| 0.593278 0.593278| 48.676051 48.676051| | 16| 51.433277 51.433277| -0.227090 -0.227090| 0.501195 0.501195| 51.319460 51.319460| | 17| 51.433277 51.433277| -0.227090 -0.227090| 0.501195 0.501195| 51.319460 51.319460| | 18| 52.279934 52.279934| -1.082654 -1.082654| 0.815561 0.815561| 51.396963 51.396963| | 19| 52.279934 52.279934| -1.082654 -1.082654| 0.815561 0.815561| 51.396963 51.396963| | 20| 55.197821 55.197821| -0.663141 -0.663141| 0.931124 0.931124| 54.580355 54.580355| | 21| 55.197821 55.197821| -0.663141 -0.663141| 0.931124 0.931124| 54.580355 54.580355| | 22| 57.613888 57.613888| -1.898822 -1.898822| 0.519480 0.519480| 56.627489 56.627489| | 23| 58.559083 58.559083| -0.938645 -0.938645| 0.928865 0.928865| 57.687208 57.687208| | 24| 58.559083 58.559083| -0.938645 -0.938645| 0.928865 0.928865| 57.687208 57.687208| | 25| 62.554976 62.554976| -0.879497 -0.879497| 0.332937 0.332937| 62.262159 62.262159| | 26| 67.454308 67.454308| -12.454515 -12.454515| 0.019354 0.019354| 67.213269 67.213269| | 27| 67.454308 67.454308| -12.454515 -12.454515| 0.019354 0.019354| 67.213269 67.213269| | 28| 82.704019 82.704019| 0.286562 0.286562| 0.111467 0.111467| 82.735962 82.735962| | 29| 84.336609 84.336609| 1.703672 1.703672| 0.268623 0.268623| 84.794254 84.794254| | 30| 88.414381 88.414381| 0.962396 0.962396| 0.243525 0.243525| 88.648748 88.648748| | 31| 119.576350 119.576350| -1.563012 -1.563012| 0.248295 0.248295| 119.188262 119.188262| | 32| 119.576350 119.576350| -1.563012 -1.563012| 0.248295 0.248295| 119.188262 119.188262| | 33| 123.361699 123.361699| -1.103105 -1.103105| 0.796577 0.796577| 122.482991 122.482991| | 34| 123.361699 123.361699| -1.103105 -1.103105| 0.796577 0.796577| 122.482991 122.482991| | 35| 123.419862 123.419862| -0.452789 -0.452789| 0.749594 0.749594| 123.080454 123.080454| | 36| 128.729033 128.729033| -1.097449 -1.097449| 0.718601 0.718601| 127.940405 127.940405| | 37| 160.778373 160.778373| -0.588711 -0.588711| 0.910470 0.910470| 160.242369 160.242369| | 38| 160.778373 160.778373| -0.588711 -0.588711| 0.910470 0.910470| 160.242369 160.242369| | 39| 162.622924 162.622924| -0.045585 -0.045585| 0.798228 0.798228| 162.586537 162.586537| | 40| 163.846390 163.846390| -0.958750 -0.958750| 0.928140 0.928140| 162.956536 162.956536| | 41| 163.846390 163.846390| -0.958750 -0.958750| 0.928140 0.928140| 162.956536 162.956536| | 42| 164.725711 164.725711| -1.120026 -1.120026| 0.942679 0.942679| 163.669886 163.669886| | 43| 164.725711 164.725711| -1.120026 -1.120026| 0.942679 0.942679| 163.669886 163.669886| | 44| 165.549020 165.549020| -1.157548 -1.157548| 0.940601 0.940601| 164.460229 164.460229| | 45| 165.549020 165.549020| -1.157548 -1.157548| 0.940601 0.940601| 164.460229 164.460229| | 46| 166.456256 166.456256| -1.193468 -1.193468| 0.928495 0.928495| 165.348126 165.348126| | 47| 166.456256 166.456256| -1.193468 -1.193468| 0.928495 0.928495| 165.348126 165.348126| | 48| 171.917297 171.917297| -1.877319 -1.877319| 0.810460 0.810460| 170.395804 170.395804| | 49| 171.917297 171.917297| -1.877319 -1.877319| 0.810460 0.810460| 170.395804 170.395804| | 50| 186.563499 186.563499| 11.745206 11.745206| 0.015130 0.015130| 186.741200 186.741200| | 51| 219.279551 219.279551| -2.579318 -2.579318| 0.266861 0.266861| 218.591231 218.591231| | 52| 219.279551 219.279551| -2.579318 -2.579318| 0.266861 0.266861| 218.591231 218.591231| | 53| 220.388011 220.388011| -2.572768 -2.572768| 0.832669 0.832669| 218.245746 218.245746| | 54| 220.388011 220.388011| -2.572768 -2.572768| 0.832669 0.832669| 218.245746 218.245746| | 55| 222.718910 222.718910| -2.745433 -2.745433| 0.713791 0.713791| 220.759245 220.759245| | 56| 222.718910 222.718910| -2.745433 -2.745433| 0.713791 0.713791| 220.759245 220.759245| | 57| 226.902752 226.902752| 1.097630 1.097630| 0.079422 0.079422| 226.989927 226.989927| | 58| 229.566136 229.566136| -3.990553 -3.990553| 0.169411 0.169411| 228.890092 228.890092| | 59| 229.566136 229.566136| -3.990553 -3.990553| 0.169411 0.169411| 228.890092 228.890092| | 60| 248.414270 248.414270| -0.523739 -0.523739| 0.129127 0.129127| 248.346642 248.346642| | 61| 262.207292 262.207292| -3.237315 -3.237315| 0.691838 0.691838| 259.967595 259.967595| | 62| 263.962382 263.962382| -2.044774 -2.044774| 0.775492 0.775492| 262.376675 262.376675| | 63| 263.962382 263.962382| -2.044774 -2.044774| 0.775492 0.775492| 262.376675 262.376675| | 64| 264.353635 264.353635| -2.735324 -2.735324| 0.569013 0.569013| 262.797199 262.797199| | 65| 265.547877 265.547877| -2.205752 -2.205752| 0.853587 0.853587| 263.665075 263.665075| | 66| 265.547877 265.547877| -2.205752 -2.205752| 0.853587 0.853587| 263.665075 263.665075| | 67| 270.922698 270.922698| -2.665236 -2.665236| 0.730417 0.730417| 268.975964 268.975964| | 68| 271.769610 271.769610| -3.158768 -3.158768| 0.559944 0.559944| 270.000877 270.000877| | 69| 616.844316 616.844316| -1.062187 -1.062187| 0.966059 0.966059| 615.818180 615.818180| | 70| 629.934229 629.934229| -2.701553 -2.701553| 0.687371 0.687371| 628.077259 628.077259| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.397621 eV UG0W0 LUMO energy: 0.792583 eV UG0W0 HOMO-LUMO gap : 14.190204 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.040981 au RPA@UG0W0 correlation energy: -0.032675 au GM@UG0W0 total energy : -1.069839 au GM@UG0W0 correlation energy: -0.061533 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.249602 | 6.792024 | | 2 | 0.291357 | 7.928221 | | 3 | 0.461698 | 12.563446 | | 4 | 0.488471 | 13.291984 | | 5 | 0.558746 | 15.204246 | | 6 | 0.558746 | 15.204246 | | 7 | 0.569837 | 15.506048 | | 8 | 0.583191 | 15.869428 | | 9 | 0.613673 | 16.698897 | | 10 | 0.613673 | 16.698897 | | 11 | 0.672008 | 18.286266 | | 12 | 0.711873 | 19.371048 | | 13 | 0.797463 | 21.700085 | | 14 | 0.797463 | 21.700085 | | 15 | 0.815051 | 22.178676 | | 16 | 0.815051 | 22.178676 | | 17 | 1.053649 | 28.671253 | | 18 | 1.070487 | 29.129436 | | 19 | 1.275156 | 34.698761 | | 20 | 1.287384 | 35.031515 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.251655 1.566640 0.304301 3 -0.000000 0.000000 -0.404123 0.163316 0.050268 4 0.000000 -0.000000 -0.000000 0.000000 0.000000 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 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 -0.201390 0.040558 0.015769 9 -0.374119 -1.279939 0.000000 1.778210 0.727493 10 -1.279939 0.374119 0.000000 1.778210 0.727493 11 -0.000000 -0.000000 0.723443 0.523369 0.234472 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.038820 -0.198768 0.000000 0.041016 0.021806 14 0.198768 0.038820 -0.000000 0.041016 0.021806 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 0.193690 0.037516 0.026774 19 -0.000000 0.000000 -0.059420 0.003531 0.003001 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 6.792024 eV f = 0.0000 = 0.4029 ------------------------------------------------------------- 1A -> 2A = 0.691649 1A -> 4A = 0.139954 1B -> 2B = -0.691649 1B -> 4B = -0.139954 ------------------------------------------------------------- Excitation n. 2: 7.928221 eV f = 0.3043 = 0.1144 ------------------------------------------------------------- 1A -> 2A = -0.693999 1B -> 2B = -0.693999 ------------------------------------------------------------- Excitation n. 3: 12.563446 eV f = 0.0503 = 1.2719 ------------------------------------------------------------- 1A -> 2A = -0.104114 1A -> 3A = 0.690497 1B -> 2B = -0.104114 1B -> 3B = 0.690497 ------------------------------------------------------------- Excitation n. 4: 13.291984 eV f = 0.0000 = 0.9722 ------------------------------------------------------------- 1A -> 3A = -0.695329 1A -> 4A = 0.111394 1B -> 3B = 0.695329 1B -> 4B = -0.111394 ------------------------------------------------------------- Excitation n. 5: 15.204246 eV f = 0.0000 = 1.3377 ------------------------------------------------------------- 1A -> 5A = -0.423138 1A -> 6A = 0.556069 1B -> 5B = -0.690536 1B -> 6B = 0.106854 1B -> 9B = -0.102483 ------------------------------------------------------------- Excitation n. 6: 15.204246 eV f = 0.0000 = 1.3377 ------------------------------------------------------------- 1A -> 5A = -0.556069 1A -> 6A = -0.423138 1B -> 5B = -0.106854 1B -> 6B = -0.690536 1B -> 8B = 0.102483 ------------------------------------------------------------- Excitation n. 7: 15.506048 eV f = 0.0000 = 0.9828 ------------------------------------------------------------- 1A -> 2A = -0.135605 1A -> 3A = 0.120175 1A -> 4A = 0.681825 1B -> 2B = 0.135605 1B -> 3B = -0.120175 1B -> 4B = -0.681825 ------------------------------------------------------------- Excitation n. 8: 15.869428 eV f = 0.0158 = 0.6784 ------------------------------------------------------------- 1A -> 4A = 0.691809 1B -> 4B = 0.691809 ------------------------------------------------------------- Excitation n. 9: 16.698897 eV f = 0.7275 = 0.6945 ------------------------------------------------------------- 1A -> 5A = -0.579965 1A -> 6A = -0.376526 1A -> 8A = 0.125790 1B -> 5B = 0.156404 1B -> 6B = 0.673549 1B -> 8B = -0.140894 ------------------------------------------------------------- Excitation n. 10: 16.698897 eV f = 0.7275 = 0.6945 ------------------------------------------------------------- 1A -> 5A = -0.376526 1A -> 6A = 0.579965 1A -> 9A = 0.125790 1B -> 5B = 0.673549 1B -> 6B = -0.156404 1B -> 9B = 0.140894 ------------------------------------------------------------- Excitation n. 11: 18.286266 eV f = 0.2345 = 1.3353 ------------------------------------------------------------- 1A -> 7A = 0.692042 1B -> 7B = -0.692042 ------------------------------------------------------------- Excitation n. 12: 19.371048 eV f = 0.0000 = 0.6040 ------------------------------------------------------------- 1A -> 7A = 0.700280 1B -> 7B = 0.700280 ------------------------------------------------------------- Excitation n. 13: 21.700085 eV f = 0.0218 = 1.3043 ------------------------------------------------------------- 1A -> 6A = 0.128111 1A -> 8A = 0.689347 1B -> 6B = -0.142883 1B -> 8B = -0.679108 1B -> 9B = -0.127322 ------------------------------------------------------------- Excitation n. 14: 21.700085 eV f = 0.0218 = 1.3043 ------------------------------------------------------------- 1A -> 5A = -0.128111 1A -> 9A = -0.689347 1B -> 5B = 0.142883 1B -> 8B = 0.127322 1B -> 9B = -0.679108 ------------------------------------------------------------- Excitation n. 15: 22.178676 eV f = 0.0000 = 0.6630 ------------------------------------------------------------- 1A -> 8A = 0.696716 1B -> 6B = 0.101957 1B -> 8B = 0.688316 1B -> 9B = 0.121158 ------------------------------------------------------------- Excitation n. 16: 22.178676 eV f = 0.0000 = 0.6630 ------------------------------------------------------------- 1A -> 9A = 0.696716 1B -> 5B = 0.101957 1B -> 8B = 0.121158 1B -> 9B = -0.688316 ------------------------------------------------------------- Excitation n. 17: 28.671253 eV f = 0.0000 = 1.3804 ------------------------------------------------------------- 1A -> 10A = 0.697915 1B -> 10B = -0.697915 ------------------------------------------------------------- Excitation n. 18: 29.129436 eV f = 0.0268 = 0.6209 ------------------------------------------------------------- 1A -> 10A = -0.699416 1B -> 10B = -0.699416 ------------------------------------------------------------- Excitation n. 19: 34.698761 eV f = 0.0030 = 1.1531 ------------------------------------------------------------- 1A -> 11A = -0.702962 1B -> 11B = -0.702962 ------------------------------------------------------------- Excitation n. 20: 35.031515 eV f = 0.0000 = 0.9616 ------------------------------------------------------------- 1A -> 11A = 0.692255 1A -> 12A = -0.132487 1B -> 11B = -0.692255 1B -> 12B = 0.132487 Thomas-Reiche-Kuhn sum rule = 2.133182 ------------------------------------------------------------------------------- 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 = -1.0083056140 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.523 seconds Total CPU time for QuAcK = 20.742 seconds