210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.625921 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 1.6062672066 ------------------ Nuclear repulsion energy = 0.6225614243 ------------------ 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 = 1.176 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0674163613 | -0.7362284495 | 1.000000 | | 2 | -1.1215622988 | -0.6452806993 | 0.026304 | | 3 | -1.1243219246 | -0.6277101113 | 0.011648 | | 4 | -1.1249736031 | -0.6238394229 | 0.007999 | | 5 | -1.1253182622 | -0.6227731831 | 0.006188 | | 6 | -1.1255209326 | -0.6223854349 | 0.004789 | | 7 | -1.1256415000 | -0.6222071645 | 0.003702 | | 8 | -1.1257133786 | -0.6221127817 | 0.002861 | | 9 | -1.1257562649 | -0.6220592717 | 0.002210 | | 10 | -1.1257818638 | -0.6220280093 | 0.001708 | | 11 | -1.1257971478 | -0.6220095106 | 0.001320 | | 12 | -1.1258062745 | -0.6219985056 | 0.001020 | | 13 | -1.1258117249 | -0.6219919438 | 0.000788 | | 14 | -1.1258149800 | -0.6219880275 | 0.000609 | | 15 | -1.1258169241 | -0.6219856891 | 0.000471 | | 16 | -1.1258180853 | -0.6219842927 | 0.000364 | | 17 | -1.1258187788 | -0.6219834586 | 0.000281 | | 18 | -1.1258191930 | -0.6219829605 | 0.000217 | | 19 | -1.1258194404 | -0.6219826630 | 0.000168 | | 20 | -1.1258195881 | -0.6219824853 | 0.000130 | | 21 | -1.1258196764 | -0.6219823792 | 0.000100 | | 22 | -1.1258197291 | -0.6219823158 | 0.000078 | | 23 | -1.1258197606 | -0.6219822779 | 0.000060 | | 24 | -1.1258197794 | -0.6219822553 | 0.000046 | | 25 | -1.1258197906 | -0.6219822418 | 0.000036 | | 26 | -1.1258197973 | -0.6219822338 | 0.000028 | | 27 | -1.1258198013 | -0.6219822289 | 0.000021 | | 28 | -1.1258198037 | -0.6219822261 | 0.000017 | | 29 | -1.1258198052 | -0.6219822243 | 0.000013 | | 30 | -1.1258198060 | -0.6219822233 | 0.000010 | | 31 | -1.1258198065 | -0.6219822227 | 0.000008 | | 32 | -1.1258198068 | -0.6219822223 | 0.000006 | | 33 | -1.1258198070 | -0.6219822221 | 0.000005 | | 34 | -1.1258198071 | -0.6219822220 | 0.000004 | | 35 | -1.1258198072 | -0.6219822219 | 0.000003 | | 36 | -1.1258198072 | -0.6219822219 | 0.000002 | | 37 | -1.1258198072 | -0.6219822218 | 0.000002 | | 38 | -1.1258198073 | -0.6219822218 | 0.000001 | | 39 | -1.1258198073 | -0.6219822218 | 0.000001 | | 40 | -1.1258198073 | -0.6219822218 | 0.000001 | | 41 | -1.1258198073 | -0.6219822218 | 0.000001 | | 42 | -1.1258198073 | -0.6219822218 | 0.000000 | | 43 | -1.1258198073 | -0.6219822218 | 0.000000 | | 44 | -1.1258198073 | -0.6219822218 | 0.000000 | | 45 | -1.1258198073 | -0.6219822218 | 0.000000 | | 46 | -1.1258198073 | -0.6219822218 | 0.000000 | | 47 | -1.1258198073 | -0.6219822218 | 0.000000 | | 48 | -1.1258198073 | -0.6219822218 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.3703634534 au One-electron a energy: -1.1851817267 au One-electron b energy: -1.1851817267 au Kinetic energy: 1.0253141666 au Kinetic a energy: 0.5126570833 au Kinetic b energy: 0.5126570833 au Potential energy: -3.3956776200 au Potential a energy: -1.6978388100 au Potential b energy: -1.6978388100 au ------------------------------------------------- Two-electron energy: 0.6219822218 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.6219822218 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.2439644436 au Hartree aa energy: 0.3109911109 au Hartree ab energy: 0.6219822218 au Hartree bb energy: 0.3109911109 au Exchange energy: -0.6219822218 au Exchange a energy: -0.3109911109 au Exchange b energy: -0.3109911109 au ------------------------------------------------- Electronic energy: -1.7483812316 au Nuclear repulsion: 0.6225614243 au UHF energy: -1.1258198073 au ------------------------------------------------- UHF HOMO a energy: -15.325439 eV UHF LUMO a energy: 3.556792 eV UHF HOMOa-LUMOa gap: 18.882231 eV ------------------------------------------------- UHF HOMO b energy: -15.325439 eV UHF LUMO b energy: 3.556792 eV UHF HOMOb-LUMOb gap : 18.882231 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.000000 (exact) : 0.000000 : 0.000000 ------------------------------------------------- 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 -0.78248647 -0.42975628 -0.05118756 0.00000000 0.00000000 2 0.03447680 -0.27098295 -0.18610283 0.00000000 0.00000000 3 0.12038152 0.60033484 1.59132603 0.00000000 0.00000000 4 0.12030784 -2.33208167 -1.11108017 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.32499612 -0.34860988 6 0.00000000 0.00000000 0.00000000 -0.34860988 0.32499612 7 -0.00459821 0.01654935 -0.01942707 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 1.16061592 1.24494463 9 0.00000000 0.00000000 0.00000000 1.24494463 -1.16061592 10 -0.01002668 -0.16294615 0.11182720 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.57468839 -0.61644444 12 0.00000000 0.00000000 0.00000000 -0.61644444 0.57468839 13 -0.01982444 -0.15735229 -0.03541963 0.00000000 0.00000000 14 -0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00082041 -0.00088002 17 -0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 -0.00088002 0.00082041 19 -0.00273270 -0.01727479 -0.01398155 0.00000000 0.00000000 20 0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.00175499 -0.00188250 23 0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.00188250 0.00175499 25 -0.00318350 -0.20948591 -0.18589309 0.00000000 0.00000000 26 0.00000000 0.00000000 0.00000000 -0.47453588 -0.50901498 27 0.00000000 0.00000000 0.00000000 -0.22763842 0.21221890 28 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000 29 0.00000000 0.00000000 0.00000000 -0.21221890 -0.22763842 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 -0.21141806 -0.22677940 32 0.00000000 0.00000000 0.00000000 -0.50901498 0.47453588 33 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 -0.22677940 0.21141806 35 -0.00099360 -0.00215869 -0.04784547 0.00000000 0.00000000 36 -0.78248739 0.42975573 -0.05118758 0.00000000 0.00000000 37 0.03447670 0.27098292 -0.18610321 0.00000000 0.00000000 38 0.12038122 -0.60033382 1.59132711 0.00000000 0.00000000 39 0.12030766 2.33208097 -1.11108305 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 -0.32499621 -0.34860997 41 0.00000000 0.00000000 0.00000000 -0.34860997 0.32499621 42 0.00459820 0.01654940 0.01942706 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 1.16061620 1.24494493 44 0.00000000 0.00000000 0.00000000 1.24494493 -1.16061620 45 0.01002671 -0.16294631 -0.11182698 0.00000000 0.00000000 46 0.00000000 0.00000000 0.00000000 -0.57468871 -0.61644478 47 0.00000000 0.00000000 0.00000000 -0.61644478 0.57468871 48 0.01982444 -0.15735212 0.03541992 0.00000000 0.00000000 49 -0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00082041 0.00088002 52 -0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00088002 -0.00082041 54 -0.00273270 0.01727478 -0.01398158 0.00000000 0.00000000 55 0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00175500 0.00188252 58 0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00188252 -0.00175500 60 -0.00318351 0.20948580 -0.18589341 0.00000000 0.00000000 61 0.00000000 0.00000000 0.00000000 -0.47453599 -0.50901511 62 0.00000000 0.00000000 0.00000000 -0.22763848 0.21221895 63 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000 64 0.00000000 0.00000000 0.00000000 -0.21221895 -0.22763848 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 -0.21141812 -0.22677946 67 0.00000000 0.00000000 0.00000000 -0.50901511 0.47453599 68 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000 69 0.00000000 0.00000000 0.00000000 -0.22677946 0.21141812 70 0.00099359 -0.00215861 0.04784549 0.00000000 0.00000000 6 7 8 9 10 1 -0.13285085 -0.25503187 0.00000000 0.00000000 0.12433762 2 0.88506030 0.00280014 0.00000000 0.00000000 1.61049183 3 -1.77250816 1.21077273 0.00000000 0.00000000 14.66404470 4 2.94035480 -0.41849998 0.00000000 0.00000000 0.74118042 5 0.00000000 0.00000000 -0.65385842 0.08156461 0.00000000 6 0.00000000 0.00000000 0.08156461 0.65385842 0.00000000 7 -0.00465444 -0.58058388 0.00000000 0.00000000 0.08934507 8 0.00000000 0.00000000 2.38285165 -0.29724533 0.00000000 9 0.00000000 0.00000000 -0.29724533 -2.38285165 0.00000000 10 0.41338251 2.20444317 0.00000000 0.00000000 0.77665726 11 0.00000000 0.00000000 -1.93751837 0.24169289 0.00000000 12 0.00000000 0.00000000 0.24169289 1.93751837 0.00000000 13 0.80034309 -1.55686972 0.00000000 0.00000000 7.90913174 14 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00132923 -0.00016581 0.00000000 17 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130 18 0.00000000 0.00000000 -0.00016581 -0.00132923 0.00000000 19 0.04970602 0.01681666 0.00000000 0.00000000 0.06445511 20 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 -0.11170724 0.01393476 0.00000000 23 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625 24 0.00000000 0.00000000 0.01393476 0.11170724 0.00000000 25 0.63490211 -0.17696416 0.00000000 0.00000000 1.40405499 26 0.00000000 0.00000000 -0.93685553 0.11686667 0.00000000 27 0.00000000 0.00000000 0.05226436 0.41897453 0.00000000 28 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356 29 0.00000000 0.00000000 -0.41897453 0.05226436 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 -0.45678316 0.05698075 0.00000000 32 0.00000000 0.00000000 0.11686667 0.93685553 0.00000000 33 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356 34 0.00000000 0.00000000 0.05698075 0.45678316 0.00000000 35 0.05180222 -0.90541927 0.00000000 0.00000000 0.32074035 36 0.13285067 -0.25503198 0.00000000 0.00000000 -0.12434162 37 -0.88506000 0.00280019 0.00000000 0.00000000 -1.61049395 38 1.77250692 1.21077132 0.00000000 0.00000000 -14.66403536 39 -2.94035422 -0.41849973 0.00000000 0.00000000 -0.74118108 40 0.00000000 0.00000000 0.65385822 -0.08156458 0.00000000 41 0.00000000 0.00000000 -0.08156458 -0.65385822 0.00000000 42 -0.00465437 0.58058389 0.00000000 0.00000000 0.08934465 43 0.00000000 0.00000000 -2.38285089 0.29724524 0.00000000 44 0.00000000 0.00000000 0.29724524 2.38285089 0.00000000 45 0.41338233 -2.20444318 0.00000000 0.00000000 0.77665884 46 0.00000000 0.00000000 1.93751808 -0.24169285 0.00000000 47 0.00000000 0.00000000 -0.24169285 -1.93751808 0.00000000 48 0.80034336 1.55687020 0.00000000 0.00000000 7.90913058 49 -0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542136 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 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0.08417972 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00021024 16 0.00000000 0.00000000 0.00128080 0.00016856 0.00000000 17 -0.02968035 -0.02759676 0.00000000 0.00000000 -0.08417972 18 0.00000000 0.00000000 -0.00016856 0.00128080 0.00000000 19 -0.05140347 -0.10199900 0.00000000 0.00000000 0.00000000 20 -0.71518288 -0.86880505 0.00000000 0.00000000 -0.55691256 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00139089 22 0.00000000 0.00000000 -0.01733164 -0.00228095 0.00000000 23 -0.71518288 -0.86880505 0.00000000 0.00000000 0.55691256 24 0.00000000 0.00000000 0.00228095 -0.01733164 0.00000000 25 -0.62048397 -1.36525232 0.00000000 0.00000000 0.00000000 26 0.00000000 0.00000000 2.12045693 0.27906493 0.00000000 27 0.00000000 0.00000000 -0.12480163 0.94829717 0.00000000 28 0.11488158 0.05018095 0.00000000 0.00000000 0.01827691 29 0.00000000 0.00000000 0.94829717 0.12480163 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00004565 31 0.00000000 0.00000000 0.94457416 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0.26679036 0.26378810 3.61375104 -3.82897765 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.91398422 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 0.26679036 0.26378810 3.61375104 -3.82897765 18 -0.83802681 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 0.51262315 3.00944112 3.54627345 -3.00786372 20 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672 24 -0.75708093 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 1.68577647 2.79998117 2.63039383 -2.46123944 26 -0.06294066 0.00000000 0.00000000 0.00000000 0.00000000 27 0.02580866 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614 29 -0.02814792 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 1.16567877 0.00000000 0.00000000 0.00000000 0.00000000 32 0.05770993 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614 34 -1.06880407 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 1.75645797 2.27159724 -0.01048120 2.60312658 36 0.00000000 -0.40504548 -2.88637944 56.39386031 59.85755414 37 0.00000000 -2.24633264 -2.38037846 -26.76407989 -30.30065401 38 0.00000000 -0.40435134 -0.34407188 -32.34824647 -40.99070951 39 0.00000000 0.22892844 0.42368987 -16.09938487 -16.45278473 40 -0.01800073 0.00000000 0.00000000 0.00000000 0.00000000 41 0.01650476 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 1.08441253 1.14180264 -0.71898115 1.48729275 43 -0.57118263 0.00000000 0.00000000 0.00000000 0.00000000 44 0.52371403 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 0.46071018 2.75683698 1.16762916 -2.55801718 46 -0.26295204 0.00000000 0.00000000 0.00000000 0.00000000 47 0.24109920 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.47485729 1.83793647 0.09406948 2.82730495 49 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.91398423 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768 53 -0.83802682 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.51262315 -3.00944114 3.54627341 3.00786376 55 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675 59 -0.75708092 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 1.68577648 -2.79998117 2.63039379 2.46123947 61 0.06294065 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.02580866 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614 64 0.02814792 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.16567877 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.05770992 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614 69 1.06880408 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.75645804 2.27159724 0.01048116 2.60312658 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.56319950 2 0.13070969 3 0.21631789 4 0.45298841 5 0.45298841 6 0.45329240 7 0.72974181 8 0.74904216 9 0.74904216 10 1.05826143 11 1.07271498 12 1.30981178 13 1.70313638 14 1.70313638 15 1.92714412 16 1.92714412 17 2.00825861 18 2.16299606 19 2.16299606 20 2.42375940 21 2.42375940 22 2.50903135 23 2.50903135 24 2.55086832 25 2.94587017 26 3.21373707 27 3.21373707 28 3.26486325 29 3.42467614 30 4.30781929 31 4.30781929 32 4.39672058 33 4.79056044 34 4.79056044 35 4.89714912 36 5.73639112 37 5.73639112 38 5.97067734 39 5.97067734 40 6.58841132 41 6.58841132 42 7.20859629 43 7.20859629 44 7.29935907 45 7.52022215 46 7.52022215 47 7.72318937 48 7.72318937 49 7.86050898 50 8.04548213 51 8.04548213 52 8.34931325 53 8.34931325 54 8.64961301 55 8.64961301 56 8.70895453 57 9.36886598 58 9.56116742 59 9.72902280 60 9.80751198 61 9.80751198 62 9.81039367 63 9.81039367 64 11.47511050 65 11.59776066 66 11.59776066 67 11.65411013 68 14.61002841 69 23.85771771 70 25.84375968 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.56319950 2 0.13070969 3 0.21631789 4 0.45298841 5 0.45298841 6 0.45329240 7 0.72974181 8 0.74904216 9 0.74904216 10 1.05826143 11 1.07271498 12 1.30981178 13 1.70313638 14 1.70313638 15 1.92714412 16 1.92714412 17 2.00825861 18 2.16299606 19 2.16299606 20 2.42375940 21 2.42375940 22 2.50903135 23 2.50903135 24 2.55086832 25 2.94587017 26 3.21373707 27 3.21373707 28 3.26486325 29 3.42467614 30 4.30781929 31 4.30781929 32 4.39672058 33 4.79056044 34 4.79056044 35 4.89714912 36 5.73639112 37 5.73639112 38 5.97067734 39 5.97067734 40 6.58841132 41 6.58841132 42 7.20859629 43 7.20859629 44 7.29935907 45 7.52022215 46 7.52022215 47 7.72318937 48 7.72318937 49 7.86050898 50 8.04548213 51 8.04548213 52 8.34931325 53 8.34931325 54 8.64961301 55 8.64961301 56 8.70895453 57 9.36886598 58 9.56116742 59 9.72902280 60 9.80751198 61 9.80751198 62 9.81039367 63 9.81039367 64 11.47511050 65 11.59776066 66 11.59776066 67 11.65411013 68 14.61002841 69 23.85771771 70 25.84375968 Total CPU time for UHF = 4.078 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.732 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 | 0.693909 | 18.882231 | | 2 | 0.742053 | 20.192282 | | 3 | 0.779517 | 21.211749 | | 4 | 0.836612 | 22.765370 | | 5 | 1.016188 | 27.651882 | | 6 | 1.016188 | 27.651882 | | 7 | 1.016492 | 27.660154 | | 8 | 1.117156 | 30.399361 | | 9 | 1.117156 | 30.399361 | | 10 | 1.156809 | 31.478374 | | 11 | 1.292941 | 35.182725 | | 12 | 1.312242 | 35.707914 | | 13 | 1.312242 | 35.707914 | | 14 | 1.341732 | 36.510389 | | 15 | 1.345445 | 36.611423 | | 16 | 1.345445 | 36.611423 | | 17 | 1.621461 | 44.122199 | | 18 | 1.635914 | 44.515500 | | 19 | 1.645084 | 44.765017 | | 20 | 1.741987 | 47.401872 | ------------------------------------------------------------- *** 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| -15.325439 -15.325439| -0.481440 -0.481440| 0.953343 0.953343| -15.784416 -15.784416| | 2| 3.556792 3.556792| -0.287204 -0.287204| 0.989576 0.989576| 3.272582 3.272582| | 3| 5.886310 5.886310| -0.256705 -0.256705| 0.992590 0.992590| 5.631507 5.631507| | 4| 12.326442 12.326442| -0.596017 -0.596017| 0.984117 0.984117| 11.739892 11.739892| | 5| 12.326442 12.326442| -0.596017 -0.596017| 0.984117 0.984117| 11.739892 11.739892| | 6| 12.334714 12.334714| -0.765656 -0.765656| 0.973613 0.973613| 11.589262 11.589262| | 7| 19.857286 19.857286| -0.964849 -0.964849| 0.918114 0.918114| 18.971444 18.971444| | 8| 20.382475 20.382475| -0.695326 -0.695326| 0.971396 0.971396| 19.707038 19.707038| | 9| 20.382475 20.382475| -0.695326 -0.695326| 0.971396 0.971396| 19.707038 19.707038| | 10| 28.796760 28.796760| -0.609447 -0.609447| 0.958399 0.958399| 28.212667 28.212667| | 11| 29.190061 29.190061| -0.181046 -0.181046| 0.345064 0.345064| 29.127589 29.127589| | 12| 35.641794 35.641794| 0.774778 0.774778| 0.150658 0.150658| 35.758520 35.758520| | 13| 46.344701 46.344701| -1.386971 -1.386971| 0.883246 0.883246| 45.119665 45.119665| | 14| 46.344701 46.344701| -1.386971 -1.386971| 0.883246 0.883246| 45.119665 45.119665| | 15| 52.440263 52.440263| -0.793892 -0.793892| 0.894150 0.894150| 51.730404 51.730404| | 16| 52.440263 52.440263| -0.793892 -0.793892| 0.894150 0.894150| 51.730404 51.730404| | 17| 54.647500 54.647500| -1.766820 -1.766820| 0.590284 0.590284| 53.604574 53.604574| | 18| 58.858121 58.858121| -1.774779 -1.774779| 0.682650 0.682650| 57.646568 57.646568| | 19| 58.858121 58.858121| -1.774779 -1.774779| 0.682650 0.682650| 57.646568 57.646568| | 20| 65.953853 65.953853| -1.154288 -1.154288| 0.822381 0.822381| 65.004588 65.004588| | 21| 65.953853 65.953853| -1.154288 -1.154288| 0.822381 0.822381| 65.004588 65.004588| | 22| 68.274220 68.274220| -1.628536 -1.628536| 0.859521 0.859521| 66.874460 66.874460| | 23| 68.274220 68.274220| -1.628536 -1.628536| 0.859521 0.859521| 66.874460 66.874460| | 24| 69.412662 69.412662| -2.059094 -2.059094| 0.783167 0.783167| 67.800049 67.800049| | 25| 80.161210 80.161210| 0.926644 0.926644| 0.466136 0.466136| 80.593152 80.593152| | 26| 87.450240 87.450240| -0.524392 -0.524392| 0.465022 0.465022| 87.206386 87.206386| | 27| 87.450240 87.450240| -0.524392 -0.524392| 0.465022 0.465022| 87.206386 87.206386| | 28| 88.841454 88.841454| -8.876890 -8.876890| 0.044936 0.044936| 88.442561 88.442561| | 29| 93.190184 93.190184| -0.887497 -0.887497| 0.349750 0.349750| 92.879782 92.879782| | 30| 117.221734 117.221734| -1.184470 -1.184470| 0.275620 0.275620| 116.895270 116.895270| | 31| 117.221734 117.221734| -1.184470 -1.184470| 0.275620 0.275620| 116.895270 116.895270| | 32| 119.640861 119.640861| -3.422338 -3.422338| 0.167299 0.167299| 119.068308 119.068308| | 33| 130.357789 130.357789| -2.298001 -2.298001| 0.395658 0.395658| 129.448567 129.448567| | 34| 130.357789 130.357789| -2.298001 -2.298001| 0.395658 0.395658| 129.448567 129.448567| | 35| 133.258215 133.258215| -2.314000 -2.314000| 0.245835 0.245835| 132.689352 132.689352| | 36| 156.095153 156.095153| -0.740647 -0.740647| 0.935592 0.935592| 155.402210 155.402210| | 37| 156.095153 156.095153| -0.740647 -0.740647| 0.935592 0.935592| 155.402210 155.402210| | 38| 162.470406 162.470406| -6.295811 -6.295811| 0.051325 0.051325| 162.147276 162.147276| | 39| 162.470406 162.470406| -6.295811 -6.295811| 0.051325 0.051325| 162.147276 162.147276| | 40| 179.279804 179.279804| -1.538707 -1.538707| 0.697638 0.697638| 178.206343 178.206343| | 41| 179.279804 179.279804| -1.538707 -1.538707| 0.697638 0.697638| 178.206343 178.206343| | 42| 196.155896 196.155896| -0.785911 -0.785911| 0.765529 0.765529| 195.554258 195.554258| | 43| 196.155896 196.155896| -0.785911 -0.785911| 0.765529 0.765529| 195.554258 195.554258| | 44| 198.625677 198.625677| -1.170284 -1.170284| 0.657415 0.657415| 197.856315 197.856315| | 45| 204.635668 204.635668| 1.100766 1.100766| 0.369993 0.369993| 205.042944 205.042944| | 46| 204.635668 204.635668| 1.100766 1.100766| 0.369993 0.369993| 205.042944 205.042944| | 47| 210.158687 210.158687| -1.125547 -1.125547| 0.722676 0.722676| 209.345282 209.345282| | 48| 210.158687 210.158687| -1.125547 -1.125547| 0.722676 0.722676| 209.345282 209.345282| | 49| 213.895344 213.895344| -2.203608 -2.203608| 0.782406 0.782406| 212.171228 212.171228| | 50| 218.928720 218.928720| -4.150284 -4.150284| 0.187628 0.187628| 218.150008 218.150008| | 51| 218.928720 218.928720| -4.150284 -4.150284| 0.187628 0.187628| 218.150008 218.150008| | 52| 227.196386 227.196386| -3.612096 -3.612096| 0.094942 0.094942| 226.853448 226.853448| | 53| 227.196386 227.196386| -3.612096 -3.612096| 0.094942 0.094942| 226.853448 226.853448| | 54| 235.367958 235.367958| -0.610916 -0.610916| 0.123215 0.123215| 235.292684 235.292684| | 55| 235.367958 235.367958| -0.610916 -0.610916| 0.123215 0.123215| 235.292684 235.292684| | 56| 236.982724 236.982724| 0.325533 0.325533| 0.177706 0.177706| 237.040573 237.040573| | 57| 254.939829 254.939829| -2.453406 -2.453406| 0.886569 0.886569| 252.764715 252.764715| | 58| 260.172618 260.172618| -3.515959 -3.515959| 0.393948 0.393948| 258.787512 258.787512| | 59| 264.740195 264.740195| -6.129375 -6.129375| 0.061731 0.061731| 264.361823 264.361823| | 60| 266.875994 266.875994| -3.657136 -3.657136| 0.248093 0.248093| 265.968684 265.968684| | 61| 266.875994 266.875994| -3.657136 -3.657136| 0.248093 0.248093| 265.968684 265.968684| | 62| 266.954409 266.954409| -2.607330 -2.607330| 0.594012 0.594012| 265.405624 265.405624| | 63| 266.954409 266.954409| -2.607330 -2.607330| 0.594012 0.594012| 265.405624 265.405624| | 64| 312.253661 312.253661| 0.934209 0.934209| 0.164225 0.164225| 312.407082 312.407082| | 65| 315.591142 315.591142| -0.923293 -0.923293| 0.524958 0.524958| 315.106452 315.106452| | 66| 315.591142 315.591142| -0.923293 -0.923293| 0.524958 0.524958| 315.106452 315.106452| | 67| 317.124489 317.124489| -4.695616 -4.695616| 0.226650 0.226650| 316.060229 316.060229| | 68| 397.559123 397.559123| -2.972570 -2.972570| 0.295887 0.295887| 396.679577 396.679577| | 69| 649.201566 649.201566| -1.236647 -1.236647| 0.963919 0.963919| 648.009538 648.009538| | 70| 703.244521 703.244521| -58.608333 -58.608333| 0.004180 0.004180| 702.999521 702.999521| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -15.784416 eV UG0W0 LUMO energy: 3.272582 eV UG0W0 HOMO-LUMO gap : 19.056998 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.183337 au RPA@UG0W0 correlation energy: -0.057517 au GM@UG0W0 total energy : -1.232881 au GM@UG0W0 correlation energy: -0.107061 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.342452 | 9.318601 | | 2 | 0.471537 | 12.831162 | | 3 | 0.490585 | 13.349506 | | 4 | 0.572549 | 15.579848 | | 5 | 0.597684 | 16.263816 | | 6 | 0.597684 | 16.263816 | | 7 | 0.655163 | 17.827894 | | 8 | 0.718856 | 19.561059 | | 9 | 0.718856 | 19.561059 | | 10 | 0.779131 | 21.201231 | | 11 | 0.912912 | 24.841600 | | 12 | 0.942375 | 25.643337 | | 13 | 0.942375 | 25.643337 | | 14 | 0.966326 | 26.295076 | | 15 | 0.980007 | 26.667341 | | 16 | 0.980007 | 26.667341 | | 17 | 1.242297 | 33.804631 | | 18 | 1.279533 | 34.817863 | | 19 | 1.305859 | 35.534222 | | 20 | 1.351184 | 36.767601 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.321712 1.746923 0.549159 3 -0.000000 0.000000 -0.000001 0.000000 0.000000 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 -0.338893 -1.191488 -0.000000 1.534491 0.735385 9 1.191488 -0.338893 -0.000000 1.534491 0.735385 10 0.000000 -0.000000 0.757516 0.573830 0.298059 11 -0.000000 0.000000 -0.000001 0.000000 0.000000 12 0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 -0.000000 -0.000000 -0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 19 -0.000000 -0.000000 0.032384 0.001049 0.000913 20 -0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 9.318601 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.646505 1A -> 6A = -0.282187 1B -> 2B = 0.646505 1B -> 6B = 0.282187 ------------------------------------------------------------- Excitation n. 2: 12.831162 eV f = 0.5492 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.706335 1B -> 2B = -0.706335 ------------------------------------------------------------- Excitation n. 3: 13.349506 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.700755 1B -> 3B = 0.700755 ------------------------------------------------------------- Excitation n. 4: 15.579848 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706994 1B -> 3B = 0.706994 ------------------------------------------------------------- Excitation n. 5: 16.263816 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.439103 1A -> 5A = -0.551651 1B -> 4B = -0.512475 1B -> 5B = 0.484251 ------------------------------------------------------------- Excitation n. 6: 16.263816 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.551651 1A -> 5A = 0.439103 1B -> 4B = 0.484251 1B -> 5B = 0.512475 ------------------------------------------------------------- Excitation n. 7: 17.827894 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.286309 1A -> 6A = 0.639835 1B -> 2B = 0.286309 1B -> 6B = -0.639835 ------------------------------------------------------------- Excitation n. 8: 19.561059 eV f = 0.7354 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.629367 1A -> 5A = 0.322272 1B -> 4B = -0.374423 1B -> 5B = -0.599808 ------------------------------------------------------------- Excitation n. 9: 19.561059 eV f = 0.7354 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.322272 1A -> 5A = 0.629367 1B -> 4B = -0.599808 1B -> 5B = 0.374423 ------------------------------------------------------------- Excitation n. 10: 21.201231 eV f = 0.2981 = 0.0000 ------------------------------------------------------------- 1A -> 6A = -0.706772 1B -> 6B = -0.706772 ------------------------------------------------------------- Excitation n. 11: 24.841600 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.703188 1B -> 7B = 0.703188 ------------------------------------------------------------- Excitation n. 12: 25.643337 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.660197 1A -> 9A = 0.250416 1B -> 8B = 0.702971 ------------------------------------------------------------- Excitation n. 13: 25.643337 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.250416 1A -> 9A = -0.660197 1B -> 9B = 0.702971 ------------------------------------------------------------- Excitation n. 14: 26.295076 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.704523 1B -> 7B = 0.704523 ------------------------------------------------------------- Excitation n. 15: 26.667341 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 9A = 0.701027 1B -> 8B = -0.273324 1B -> 9B = 0.651879 ------------------------------------------------------------- Excitation n. 16: 26.667341 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.701027 1B -> 8B = -0.651879 1B -> 9B = -0.273324 ------------------------------------------------------------- Excitation n. 17: 33.804631 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.701555 1B -> 11B = -0.701555 ------------------------------------------------------------- Excitation n. 18: 34.817863 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.701573 1B -> 10B = 0.701573 ------------------------------------------------------------- Excitation n. 19: 35.534222 eV f = 0.0009 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.705804 1B -> 10B = -0.705804 ------------------------------------------------------------- Excitation n. 20: 36.767601 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.704635 1B -> 11B = -0.704635 Thomas-Reiche-Kuhn sum rule = 2.318901 ------------------------------------------------------------------------------- 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 = -1.1258198073 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.538 seconds Total CPU time for QuAcK = 21.527 seconds