210 significant shell pairs computed in 0.000100 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.613639 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 4.4408563948 ------------------ Nuclear repulsion energy = 0.2251817918 ------------------ 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 = 1.194 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8667703314 | -0.4421812077 | 1.000000 | | 2 | -0.9030237176 | -0.4225352424 | 0.047543 | | 3 | -0.9343178790 | -0.4585039803 | 0.061681 | | 4 | -0.9712148551 | -0.5200498695 | 0.053826 | | 5 | -0.9922871141 | -0.5695180162 | 0.032123 | | 6 | -0.9991015804 | -0.5966145021 | 0.015696 | | 7 | -1.0007589137 | -0.6096126001 | 0.007120 | | 8 | -1.0011182913 | -0.6156396520 | 0.003158 | | 9 | -1.0011928964 | -0.6184056722 | 0.001396 | | 10 | -1.0012081304 | -0.6196680952 | 0.000618 | | 11 | -1.0012112216 | -0.6202419617 | 0.000274 | | 12 | -1.0012118474 | -0.6205020414 | 0.000122 | | 13 | -1.0012119740 | -0.6206196494 | 0.000055 | | 14 | -1.0012119996 | -0.6206727461 | 0.000025 | | 15 | -1.0012120047 | -0.6206966901 | 0.000011 | | 16 | -1.0012120058 | -0.6207074787 | 0.000005 | | 17 | -1.0012120060 | -0.6207123370 | 0.000002 | | 18 | -1.0012120060 | -0.6207145238 | 0.000001 | | 19 | -1.0012120060 | -0.6207155078 | 0.000000 | | 20 | -1.0012120060 | -0.6207159505 | 0.000000 | | 21 | -1.0012120060 | -0.6207161496 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4536602468 au One-electron a energy: -0.7268301234 au One-electron b energy: -0.7268301234 au Kinetic energy: 0.9907395775 au Kinetic a energy: 0.4953697888 au Kinetic b energy: 0.4953697888 au Potential energy: -2.4443998243 au Potential a energy: -1.2221999121 au Potential b energy: -1.2221999121 au ------------------------------------------------- Two-electron energy: 0.2272664490 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2272664490 au Two-electron bb energy: 0.0000000000 au Hartree energy: 0.8479825986 au Hartree aa energy: 0.3103580748 au Hartree ab energy: 0.2272664490 au Hartree bb energy: 0.3103580748 au Exchange energy: -0.6207161496 au Exchange a energy: -0.3103580748 au Exchange b energy: -0.3103580748 au ------------------------------------------------- Electronic energy: -1.2263937978 au Nuclear repulsion: 0.2251817918 au UHF energy: -1.0012120060 au ------------------------------------------------- UHF HOMO a energy: -13.593819 eV UHF LUMO a energy: 1.448535 eV UHF HOMOa-LUMOa gap: 15.042354 eV ------------------------------------------------- UHF HOMO b energy: -13.593819 eV UHF LUMO b energy: 1.448535 eV UHF HOMOb-LUMOb gap : 15.042354 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.204563 (exact) : 0.000000 : 0.965024 ------------------------------------------------- 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 0.04362899 -0.73767188 0.01444502 0.00088850 0.00000000 2 -0.00402131 -0.02123030 -0.01085820 0.37132752 0.00000000 3 -0.01334761 0.77678196 0.11393313 -3.06498620 0.00000000 4 -0.00655310 -0.91916066 0.31185391 2.04378276 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.37252321 6 0.00000000 0.00000000 0.00000000 0.00000000 0.04830271 7 0.00040375 -0.00354882 0.05540970 -0.06740291 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35710484 9 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.54440399 27 0.00000000 0.00000000 0.00000000 0.00000000 0.03156854 28 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.24346487 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.24465541 32 0.00000000 0.00000000 0.00000000 0.00000000 0.07058939 33 0.00007231 -0.00237686 0.03732213 -0.04420625 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.03172291 35 0.00023666 -0.00544746 0.08189919 -0.09768256 0.00000000 36 1.00608640 0.15136541 -0.10025427 0.07389975 0.00000000 37 -0.00569423 0.00062646 -0.25523879 -0.01568372 0.00000000 38 -0.00601045 0.04234727 2.68344140 0.14023725 0.00000000 39 -0.00208466 0.12744979 -2.17479661 -0.48620441 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.62634718 41 0.00000000 0.00000000 0.00000000 0.00000000 0.08121444 42 -0.00063112 0.00405572 -0.04326460 0.09881455 0.00000000 43 0.00000000 0.00000000 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-3.21832090 3.43163777 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00482567 -0.01079260 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.03976683 -3.21832090 3.43163777 59 0.01079260 0.00482567 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.10197219 -3.27822407 3.33329266 61 -2.01637441 4.50962083 0.00000000 0.00000000 0.00000000 62 -2.01676374 -0.90175005 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 64 -0.90175005 2.01676374 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.90363119 2.02097091 0.00000000 0.00000000 0.00000000 67 -4.50962083 -2.01637441 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334 69 -2.02097091 -0.90363119 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49956365 2 0.05323268 3 0.25264470 4 0.35285605 5 0.45343940 6 0.45343940 7 0.46245645 8 0.57569654 9 0.57569654 10 0.77972206 11 1.11670368 12 1.23752285 13 1.81128463 14 1.81128463 15 1.89195657 16 1.89195657 17 1.89281210 18 1.96209220 19 1.99515260 20 2.04268630 21 2.04268630 22 2.06681269 23 2.06681269 24 2.11324720 25 2.11324720 26 2.19381821 27 2.19381821 28 2.59672567 29 3.09130133 30 3.16307287 31 4.43161791 32 4.43161791 33 4.45966739 34 4.49519869 35 4.49519869 36 4.65472776 37 6.05431605 38 6.05431605 39 6.05433581 40 6.05433581 41 6.05679526 42 6.05679526 43 6.06088832 44 6.08563802 45 6.08563802 46 6.08569389 47 6.08569389 48 6.08956064 49 6.08956064 50 6.12793514 51 8.05462856 52 8.09616652 53 8.09616652 54 8.11933657 55 8.11933657 56 8.16397491 57 8.16397491 58 8.20479485 59 8.20479485 60 8.47791727 61 9.65661116 62 9.67944199 63 9.70103372 64 9.70103372 65 9.72212751 66 9.74986610 67 9.74986610 68 9.86514766 69 22.39478410 70 22.79998413 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49956365 2 0.05323268 3 0.25264470 4 0.35285605 5 0.45343940 6 0.45343940 7 0.46245645 8 0.57569654 9 0.57569654 10 0.77972206 11 1.11670368 12 1.23752285 13 1.81128463 14 1.81128463 15 1.89195657 16 1.89195657 17 1.89281210 18 1.96209220 19 1.99515260 20 2.04268630 21 2.04268630 22 2.06681269 23 2.06681269 24 2.11324720 25 2.11324720 26 2.19381821 27 2.19381821 28 2.59672567 29 3.09130133 30 3.16307287 31 4.43161791 32 4.43161791 33 4.45966739 34 4.49519869 35 4.49519869 36 4.65472776 37 6.05431605 38 6.05431605 39 6.05433581 40 6.05433581 41 6.05679526 42 6.05679526 43 6.06088832 44 6.08563802 45 6.08563802 46 6.08569389 47 6.08569389 48 6.08956064 49 6.08956064 50 6.12793514 51 8.05462856 52 8.09616652 53 8.09616652 54 8.11933657 55 8.11933657 56 8.16397491 57 8.16397491 58 8.20479485 59 8.20479485 60 8.47791727 61 9.65661116 62 9.67944199 63 9.70103372 64 9.70103372 65 9.72212751 66 9.74986610 67 9.74986610 68 9.86514766 69 22.39478410 70 22.79998413 Total CPU time for UHF = 1.853 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.884 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 | 0.558192 | 15.189181 | | 2 | 0.565447 | 15.386587 | | 3 | 0.790006 | 21.497159 | | 4 | 0.798618 | 21.731493 | | 5 | 0.854364 | 23.248418 | | 6 | 0.857958 | 23.346227 | | 7 | 0.983319 | 26.757482 | | 8 | 0.983319 | 26.757482 | | 9 | 0.991513 | 26.980453 | | 10 | 1.007137 | 27.405588 | | 11 | 1.007137 | 27.405588 | | 12 | 1.017684 | 27.692586 | | 13 | 1.095380 | 29.806810 | | 14 | 1.095380 | 29.806810 | | 15 | 1.100764 | 29.953312 | | 16 | 1.100764 | 29.953312 | | 17 | 1.304345 | 35.493045 | | 18 | 1.308999 | 35.619683 | | 19 | 1.671422 | 45.481702 | | 20 | 1.681253 | 45.749231 | ------------------------------------------------------------- *** 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| -13.593819 -13.593819| 0.090539 0.090539| 0.959034 0.959034| -13.506989 -13.506989| | 2| 1.448535 1.448535| -0.847574 -0.847574| 0.978353 0.978353| 0.619308 0.619308| | 3| 6.874812 6.874812| -0.168311 -0.168311| 0.993247 0.993247| 6.707637 6.707637| | 4| 9.601702 9.601702| -0.959598 -0.959598| 0.968106 0.968106| 8.672710 8.672710| | 5| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721| | 6| 12.338714 12.338714| -0.396478 -0.396478| 0.986167 0.986167| 11.947721 11.947721| | 7| 12.584081 12.584081| -0.671771 -0.671771| 0.966557 0.966557| 11.934776 11.934776| | 8| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327| | 9| 15.665501 15.665501| -0.615586 -0.615586| 0.974964 0.974964| 15.065327 15.065327| | 10| 21.217318 21.217318| -0.752767 -0.752767| 0.945043 0.945043| 20.505921 20.505921| | 11| 30.387055 30.387055| -0.791058 -0.791058| 0.351464 0.351464| 30.109026 30.109026| | 12| 33.674712 33.674712| -1.071699 -1.071699| 0.411325 0.411325| 33.233896 33.233896| | 13| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722| | 14| 49.287565 49.287565| -0.831243 -0.831243| 0.896060 0.896060| 48.542722 48.542722| | 15| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770| | 16| 51.482760 51.482760| -0.752997 -0.752997| 0.589631 0.589631| 51.038770 51.038770| | 17| 51.506041 51.506041| -0.854697 -0.854697| 0.825463 0.825463| 50.800520 50.800520| | 18| 53.391248 53.391248| -0.731066 -0.731066| 0.778247 0.778247| 52.822298 52.822298| | 19| 54.290868 54.290868| -0.896120 -0.896120| 0.822382 0.822382| 53.553915 53.553915| | 20| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177| | 21| 55.584325 55.584325| -0.493541 -0.493541| 0.899921 0.899921| 55.140177 55.140177| | 22| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750| | 23| 56.240838 56.240838| -0.627223 -0.627223| 0.948765 0.948765| 55.645750 55.645750| | 24| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231| | 25| 57.504385 57.504385| -0.727915 -0.727915| 0.944003 0.944003| 56.817231 56.817231| | 26| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897| | 27| 59.696834 59.696834| -0.986345 -0.986345| 0.776541 0.776541| 58.930897 58.930897| | 28| 70.660505 70.660505| -0.147202 -0.147202| 0.378060 0.378060| 70.604853 70.604853| | 29| 84.118594 84.118594| -0.001663 -0.001663| 0.694652 0.694652| 84.117439 84.117439| | 30| 86.071597 86.071597| -0.212673 -0.212673| 0.420219 0.420219| 85.982227 85.982227| | 31| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596| | 32| 120.590466 120.590466| -0.662561 -0.662561| 0.777091 0.777091| 120.075596 120.075596| | 33| 121.353731 121.353731| -0.839522 -0.839522| 0.225489 0.225489| 121.164428 121.164428| | 34| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540| | 35| 122.320587 122.320587| -0.823584 -0.823584| 0.772291 0.772291| 121.684540 121.684540| | 36| 126.661594 126.661594| -0.895923 -0.895923| 0.901621 0.901621| 125.853811 125.853811| | 37| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617| | 38| 164.746331 164.746331| -0.874534 -0.874534| 0.953324 0.953324| 163.912617 163.912617| | 39| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321| | 40| 164.746869 164.746869| -0.877065 -0.877065| 0.953803 0.953803| 163.910321 163.910321| | 41| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855| | 42| 164.813794 164.813794| -0.848990 -0.848990| 0.950469 0.950469| 164.006855 164.006855| | 43| 164.925172 164.925172| -0.792633 -0.792633| 0.951083 0.951083| 164.171312 164.171312| | 44| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466| | 45| 165.598645 165.598645| -0.912650 -0.912650| 0.951274 0.951274| 164.730466 164.730466| | 46| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443| | 47| 165.600166 165.600166| -0.914867 -0.914867| 0.951747 0.951747| 164.729443 164.729443| | 48| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134| | 49| 165.705385 165.705385| -0.894158 -0.894158| 0.897214 0.897214| 164.903134 164.903134| | 50| 166.749609 166.749609| -0.930217 -0.930217| 0.939637 0.939637| 165.875542 165.875542| | 51| 219.177607 219.177607| -1.807821 -1.807821| 0.882293 0.882293| 217.582579 217.582579| | 52| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357| | 53| 220.307913 220.307913| -2.158157 -2.158157| 0.770359 0.770359| 218.645357 218.645357| | 54| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432| | 55| 220.938402 220.938402| -2.313335 -2.313335| 0.865836 0.865836| 218.935432 218.935432| | 56| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342| | 57| 222.153073 222.153073| -2.410787 -2.410787| 0.858944 0.858944| 220.082342 220.082342| | 58| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230| | 59| 223.263840 223.263840| -2.515980 -2.515980| 0.831728 0.831728| 221.171230 221.171230| | 60| 230.695880 230.695880| -1.739256 -1.739256| 0.062809 0.062809| 230.586639 230.586639| | 61| 262.769774 262.769774| -2.685190 -2.685190| 0.725463 0.725463| 260.821767 260.821767| | 62| 263.391033 263.391033| -1.859663 -1.859663| 0.889728 0.889728| 261.736438 261.736438| | 63| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394| | 64| 263.978573 263.978573| -1.818111 -1.818111| 0.899934 0.899934| 262.342394 262.342394| | 65| 264.552564 264.552564| -3.128266 -3.128266| 0.575811 0.575811| 262.751274 262.751274| | 66| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135| | 67| 265.307370 265.307370| -1.913856 -1.913856| 0.842924 0.842924| 263.694135 263.694135| | 68| 268.444341 268.444341| -2.089265 -2.089265| 0.890539 0.890539| 266.583769 266.583769| | 69| 609.393115 609.393115| -0.923872 -0.923872| 0.969951 0.969951| 608.497004 608.497004| | 70| 620.419169 620.419169| -1.686544 -1.686544| 0.865532 0.865532| 618.959412 618.959412| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.506989 eV UG0W0 LUMO energy: 0.619308 eV UG0W0 HOMO-LUMO gap : 14.126297 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.030375 au RPA@UG0W0 correlation energy: -0.029163 au GM@UG0W0 total energy : -1.056728 au GM@UG0W0 correlation energy: -0.055516 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.301805 | 8.212545 | | 2 | 0.310724 | 8.455231 | | 3 | 0.475032 | 12.926280 | | 4 | 0.487064 | 13.253693 | | 5 | 0.586231 | 15.952158 | | 6 | 0.586231 | 15.952158 | | 7 | 0.608115 | 16.547662 | | 8 | 0.610964 | 16.625182 | | 9 | 0.610964 | 16.625182 | | 10 | 0.618703 | 16.835760 | | 11 | 0.628027 | 17.089483 | | 12 | 0.643576 | 17.512588 | | 13 | 0.818629 | 22.276036 | | 14 | 0.818629 | 22.276036 | | 15 | 0.823402 | 22.405910 | | 16 | 0.823402 | 22.405910 | | 17 | 0.976402 | 26.569241 | | 18 | 0.984324 | 26.784817 | | 19 | 1.251672 | 34.059719 | | 20 | 1.255637 | 34.167628 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.880891 0.775970 0.160742 3 0.000000 -0.000000 0.508225 0.258292 0.081798 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 -0.794330 0.630960 0.255798 8 1.337031 -0.011111 0.000000 1.787774 0.728177 9 0.011111 1.337031 -0.000000 1.787774 0.728177 10 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 0.000000 -0.000000 -0.502018 0.252022 0.105518 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 0.057580 -0.080160 0.000000 0.009741 0.005316 14 -0.080160 -0.057580 -0.000000 0.009741 0.005316 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 0.258815 0.066985 0.043957 19 -0.000000 0.000000 -0.022404 0.000502 0.000419 20 0.000000 -0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.212545 eV f = 0.0000 = 0.2051 ------------------------------------------------------------- 1A -> 2A = -0.698328 1B -> 2B = 0.698328 ------------------------------------------------------------- Excitation n. 2: 8.455231 eV f = 0.1607 = 0.1805 ------------------------------------------------------------- 1A -> 2A = 0.697606 1B -> 2B = 0.697606 ------------------------------------------------------------- Excitation n. 3: 12.926280 eV f = 0.0818 = 1.0439 ------------------------------------------------------------- 1A -> 3A = -0.695353 1B -> 3B = -0.695353 ------------------------------------------------------------- Excitation n. 4: 13.253693 eV f = 0.0000 = 1.0012 ------------------------------------------------------------- 1A -> 3A = 0.703135 1B -> 3B = -0.703135 ------------------------------------------------------------- Excitation n. 5: 15.952158 eV f = 0.0000 = 1.0888 ------------------------------------------------------------- 1A -> 5A = 0.682571 1A -> 8A = 0.163429 1B -> 6B = -0.683264 1B -> 8B = -0.109004 1B -> 9B = 0.143688 ------------------------------------------------------------- Excitation n. 6: 15.952158 eV f = 0.0000 = 1.0888 ------------------------------------------------------------- 1A -> 6A = 0.682571 1A -> 9A = 0.163429 1B -> 5B = 0.683264 1B -> 8B = 0.143688 1B -> 9B = 0.109004 ------------------------------------------------------------- Excitation n. 7: 16.547662 eV f = 0.2558 = 1.0856 ------------------------------------------------------------- 1A -> 2A = 0.106638 1A -> 3A = -0.117826 1A -> 4A = -0.386148 1A -> 7A = 0.562985 1B -> 2B = 0.106638 1B -> 3B = -0.117826 1B -> 4B = 0.386148 1B -> 7B = -0.562985 ------------------------------------------------------------- Excitation n. 8: 16.625182 eV f = 0.7282 = 0.9270 ------------------------------------------------------------- 1A -> 5A = 0.667779 1A -> 8A = 0.183265 1A -> 9A = -0.107011 1B -> 6B = 0.670884 1B -> 8B = 0.143223 1B -> 9B = -0.156603 ------------------------------------------------------------- Excitation n. 9: 16.625182 eV f = 0.7282 = 0.9270 ------------------------------------------------------------- 1A -> 6A = 0.667779 1A -> 8A = 0.107011 1A -> 9A = 0.183265 1B -> 5B = -0.670884 1B -> 8B = -0.156603 1B -> 9B = -0.143223 ------------------------------------------------------------- Excitation n. 10: 16.835760 eV f = 0.0000 = 0.9252 ------------------------------------------------------------- 1A -> 4A = -0.683296 1A -> 7A = 0.155033 1B -> 4B = -0.683296 1B -> 7B = 0.155033 ------------------------------------------------------------- Excitation n. 11: 17.089483 eV f = 0.1055 = 0.8654 ------------------------------------------------------------- 1A -> 4A = 0.584910 1A -> 7A = 0.386238 1B -> 4B = -0.584910 1B -> 7B = -0.386238 ------------------------------------------------------------- Excitation n. 12: 17.512588 eV f = 0.0000 = 0.7893 ------------------------------------------------------------- 1A -> 4A = 0.158318 1A -> 7A = 0.673532 1A -> 10A = 0.129060 1B -> 4B = 0.158318 1B -> 7B = 0.673532 1B -> 10B = -0.129060 ------------------------------------------------------------- Excitation n. 13: 22.276036 eV f = 0.0053 = 1.0723 ------------------------------------------------------------- 1A -> 5A = -0.100867 1A -> 6A = 0.187314 1A -> 9A = -0.670476 1B -> 5B = -0.183212 1B -> 6B = -0.108139 1B -> 8B = 0.669986 ------------------------------------------------------------- Excitation n. 14: 22.276036 eV f = 0.0053 = 1.0723 ------------------------------------------------------------- 1A -> 5A = 0.187314 1A -> 6A = 0.100867 1A -> 8A = -0.670476 1B -> 5B = -0.108139 1B -> 6B = 0.183212 1B -> 9B = 0.669986 ------------------------------------------------------------- Excitation n. 15: 22.405910 eV f = 0.0000 = 0.9117 ------------------------------------------------------------- 1A -> 6A = 0.156462 1A -> 9A = -0.677348 1B -> 5B = 0.152793 1B -> 8B = -0.681215 ------------------------------------------------------------- Excitation n. 16: 22.405910 eV f = 0.0000 = 0.9117 ------------------------------------------------------------- 1A -> 5A = -0.156462 1A -> 8A = 0.677348 1B -> 6B = 0.152793 1B -> 9B = 0.681215 ------------------------------------------------------------- Excitation n. 17: 26.569241 eV f = 0.0000 = 1.1545 ------------------------------------------------------------- 1A -> 7A = -0.124437 1A -> 10A = 0.691097 1B -> 7B = -0.124437 1B -> 10B = -0.691097 ------------------------------------------------------------- Excitation n. 18: 26.784817 eV f = 0.0440 = 0.8421 ------------------------------------------------------------- 1A -> 7A = 0.123218 1A -> 10A = -0.691927 1B -> 7B = -0.123218 1B -> 10B = -0.691927 ------------------------------------------------------------- Excitation n. 19: 34.059719 eV f = 0.0004 = 1.0596 ------------------------------------------------------------- 1A -> 11A = 0.690056 1A -> 12A = -0.136887 1B -> 11B = 0.690056 1B -> 12B = 0.136887 ------------------------------------------------------------- Excitation n. 20: 34.167628 eV f = 0.0000 = 0.9541 ------------------------------------------------------------- 1A -> 11A = -0.684232 1A -> 12A = 0.164680 1B -> 11B = 0.684232 1B -> 12B = 0.164680 Thomas-Reiche-Kuhn sum rule = 2.115218 ------------------------------------------------------------------------------- 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 = -1.0012120060 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.518 seconds Total CPU time for QuAcK = 19.452 seconds