2080 significant shell pairs computed in 0.005906 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 353.390773 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 8 ---------------------- ---------------------- Number of spin-up electron 15 Number of spin-down electron 13 Total number of electron 28 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 6.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 6.0000000000 Atom coordinates: 2.7193158945 0.0000000000 0.0000000000 Atom n. 3 Z = 6.0000000000 Atom coordinates: 2.7193158945 -2.7193158945 0.0000000000 Atom n. 4 Z = 6.0000000000 Atom coordinates: 0.0000000000 -2.7193158945 0.0000000000 Atom n. 5 Z = 1.0000000000 Atom coordinates: -1.4337919032 1.4337919032 0.0000000000 Atom n. 6 Z = 1.0000000000 Atom coordinates: 4.1531077977 1.4337919032 0.0000000000 Atom n. 7 Z = 1.0000000000 Atom coordinates: 4.1531077977 -4.1531077977 0.0000000000 Atom n. 8 Z = 1.0000000000 Atom coordinates: -1.4337919032 -4.1531077977 0.0000000000 ------------------ Nuclear repulsion energy = 99.4930849190 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 3 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 4 number of shells 10 ------------------ s-type shell with K = 10 Exponents Contraction 8236.0000000000 0.0005310000 1235.0000000000 0.0041080000 280.8000000000 0.0210870000 79.2700000000 0.0818530000 25.5900000000 0.2348170000 8.9970000000 0.4344010000 3.3190000000 0.3461290000 0.9059000000 0.0393780000 0.3643000000 -0.0089830000 0.1285000000 0.0023850000 s-type shell with K = 10 Exponents Contraction 8236.0000000000 -0.0001130000 1235.0000000000 -0.0008780000 280.8000000000 -0.0045400000 79.2700000000 -0.0181330000 25.5900000000 -0.0557600000 8.9970000000 -0.1268950000 3.3190000000 -0.1703520000 0.9059000000 0.1403820000 0.3643000000 0.5986840000 0.1285000000 0.3953890000 s-type shell with K = 1 Exponents Contraction 0.9059000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1285000000 1.0000000000 p-type shell with K = 5 Exponents Contraction 18.7100000000 0.0140310000 4.1330000000 0.0868660000 1.2000000000 0.2902160000 0.3827000000 0.5010080000 0.1209000000 0.3434060000 p-type shell with K = 1 Exponents Contraction 0.3827000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1209000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0970000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.3180000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 0.7610000000 1.0000000000 ------------------ Atom n. 5 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 6 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 7 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Atom n. 8 number of shells 6 ------------------ s-type shell with K = 5 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 0.3258000000 0.5039030000 0.1027000000 0.3834210000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 ------------------ Number of shells 64 ------------------ ------------------ Number of basis functions 200 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 266.868 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -121.2550130713 | -29.1886514805 | 1.000000 | | 2 | -125.8810921528 | -18.9586103142 | 0.543427 | | 3 | -153.5182749386 | -22.3599430819 | 0.059945 | | 4 | -153.6803486014 | -22.2451792274 | 0.026314 | | 5 | -153.6989063370 | -22.2059708731 | 0.012947 | | 6 | -153.7029168343 | -22.1742410600 | 0.006612 | | 7 | -153.7043870900 | -22.1560107860 | 0.004484 | | 8 | -153.7052558790 | -22.1309197049 | 0.002129 | | 9 | -153.7054416719 | -22.1295215562 | 0.000594 | | 10 | -153.7054765084 | -22.1290778110 | 0.000233 | | 11 | -153.7054790585 | -22.1296920646 | 0.000108 | | 12 | -153.7054798675 | -22.1295046743 | 0.000070 | | 13 | -153.7054801761 | -22.1296659564 | 0.000038 | | 14 | -153.7054802540 | -22.1295625530 | 0.000046 | | 15 | -153.7054798475 | -22.1301902225 | 0.000120 | | 16 | -153.7054802801 | -22.1297730331 | 0.000041 | | 17 | -153.7054802831 | -22.1297172741 | 0.000031 | | 18 | -153.7054802890 | -22.1297381950 | 0.000033 | | 19 | -153.7054802647 | -22.1297837456 | 0.000045 | | 20 | -153.7054802812 | -22.1297580146 | 0.000038 | | 21 | -153.7054802988 | -22.1297322593 | 0.000029 | | 22 | -153.7054803195 | -22.1296807829 | 0.000013 | | 23 | -153.7054803240 | -22.1296392323 | 0.000020 | | 24 | -153.7054803236 | -22.1296377510 | 0.000021 | | 25 | -153.7054803245 | -22.1296410566 | 0.000020 | | 26 | -153.7054803253 | -22.1296420403 | 0.000019 | | 27 | -153.7054803261 | -22.1296430022 | 0.000019 | | 28 | -153.7054803285 | -22.1297763047 | 0.000023 | | 29 | -153.7054803399 | -22.1296611560 | 0.000009 | | 30 | -153.7054803427 | -22.1296982788 | 0.000002 | | 31 | -153.7054803429 | -22.1296975438 | 0.000001 | | 32 | -153.7054803429 | -22.1296988250 | 0.000001 | | 33 | -153.7054803430 | -22.1296971831 | 0.000001 | | 34 | -153.7054803429 | -22.1296965048 | 0.000001 | | 35 | -153.7054803429 | -22.1296948179 | 0.000002 | | 36 | -153.7054803430 | -22.1297004386 | 0.000001 | | 37 | -153.7054803430 | -22.1296999784 | 0.000001 | | 38 | -153.7054803430 | -22.1296989641 | 0.000000 | | 39 | -153.7054803430 | -22.1296987706 | 0.000000 | | 40 | -153.7054803430 | -22.1296987886 | 0.000000 | | 41 | -153.7054803430 | -22.1296987265 | 0.000000 | | 42 | -153.7054803430 | -22.1296996619 | 0.000000 | | 43 | -153.7054803430 | -22.1296996319 | 0.000000 | | 44 | -153.7054803430 | -22.1296996573 | 0.000000 | | 45 | -153.7054803430 | -22.1296996539 | 0.000000 | | 46 | -153.7054803430 | -22.1296993034 | 0.000000 | | 47 | -153.7054803430 | -22.1296992684 | 0.000000 | | 48 | -153.7054803430 | -22.1296992637 | 0.000000 | | 49 | -153.7054803430 | -22.1296992632 | 0.000000 | | 50 | -153.7054803430 | -22.1296995220 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -403.2154316135 au One-electron a energy: -211.4082336419 au One-electron b energy: -191.8071979717 au Kinetic energy: 153.5114110660 au Kinetic a energy: 78.0258983381 au Kinetic b energy: 75.4855127280 au Potential energy: -556.7268426795 au Potential a energy: -289.4341319799 au Potential b energy: -267.2927106996 au ------------------------------------------------- Two-electron energy: 150.0168663515 au Two-electron aa energy: 36.7925566627 au Two-electron ab energy: 85.7148178343 au Two-electron bb energy: 27.5094918545 au Hartree energy: 172.1465658734 au Hartree aa energy: 48.2878910930 au Hartree ab energy: 85.7148178343 au Hartree bb energy: 38.1438569462 au Exchange energy: -22.1296995220 au Exchange a energy: -11.4953344303 au Exchange b energy: -10.6343650916 au ------------------------------------------------- Electronic energy: -253.1985652620 au Nuclear repulsion: 99.4930849190 au UHF energy: -153.7054803430 au ------------------------------------------------- UHF HOMO a energy: -7.864100 eV UHF LUMO a energy: 4.380452 eV UHF HOMOa-LUMOa gap: 12.244552 eV ------------------------------------------------- UHF HOMO b energy: -10.411576 eV UHF LUMO b energy: 2.684547 eV UHF HOMOb-LUMOb gap : 13.096122 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.011584 (exact) : 2.000000 : 2.017409 ------------------------------------------------- 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 -0.49870658 -0.00000002 0.70601421 -0.49974910 -0.01609268 2 0.00102857 0.00000000 -0.00024197 -0.00075841 0.41627258 3 -0.00306307 -0.00000000 0.00592013 -0.00520778 -0.00715547 4 0.00183731 0.00000000 -0.00780113 0.02504998 -0.09905387 5 -0.00092686 0.00082996 -0.00001233 0.00057455 0.12159769 6 0.00092686 0.00082996 0.00001233 -0.00057455 -0.12159769 7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8 0.00245698 -0.00116483 -0.00185504 0.00005724 -0.03332699 9 -0.00245698 -0.00116483 0.00185504 -0.00005724 0.03332699 10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11 0.00042687 -0.00010696 -0.00147777 0.00554825 -0.03875915 12 -0.00042687 -0.00010696 0.00147777 -0.00554825 0.03875915 13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 -0.00044950 0.00006889 0.00102680 -0.00076539 0.00590391 15 0.00021762 0.00000000 -0.00028362 0.00017155 -0.00414419 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.00044950 -0.00006889 0.00102680 -0.00076539 0.00590391 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.00038404 0.00000000 0.00103429 -0.00096504 -0.00381926 20 -0.00189497 -0.00018200 0.00688527 -0.00580351 0.00041324 21 0.00062742 0.00000000 -0.00362521 0.00184208 -0.00394262 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 -0.00189497 0.00018200 0.00688527 -0.00580351 0.00041324 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.00139278 0.00000000 0.00351603 -0.00416558 -0.00399851 26 -0.00047976 0.00005885 0.00001923 0.00024095 0.00998277 27 0.00004276 0.00022723 0.00049721 -0.00042936 -0.00216335 28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29 -0.00004276 0.00022723 -0.00049721 0.00042936 0.00216335 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.00026698 0.00012900 0.00003236 0.00003033 0.00168691 32 0.00047976 0.00005885 -0.00001923 -0.00024095 -0.00998277 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00026698 0.00012900 -0.00003236 -0.00003033 -0.00168691 35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36 -0.49881219 0.70601421 0.00000002 0.49964368 -0.01609268 37 0.00102843 -0.00024199 0.00000000 0.00075861 0.41627238 38 -0.00306417 0.00592012 0.00000000 0.00520713 -0.00715547 39 0.00184259 -0.00780112 -0.00000000 -0.02504958 -0.09905395 40 0.00092674 0.00001233 -0.00082996 0.00057475 -0.12159766 41 0.00092674 0.00001233 0.00082996 0.00057475 -0.12159766 42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43 -0.00245699 0.00185504 0.00116484 0.00005672 0.03332704 44 -0.00245699 0.00185504 -0.00116484 0.00005672 0.03332704 45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46 -0.00042804 0.00147777 0.00010696 0.00554816 0.03875919 47 -0.00042804 0.00147777 -0.00010696 0.00554816 0.03875919 48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49 -0.00044967 0.00102680 0.00006889 0.00076530 0.00590391 50 -0.00021765 0.00028362 0.00000000 0.00017151 0.00414419 51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52 -0.00044967 0.00102680 -0.00006889 0.00076530 0.00590391 53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54 -0.00038424 0.00103429 0.00000000 0.00096496 -0.00381926 55 -0.00189619 0.00688526 -0.00018200 0.00580311 0.00041326 56 -0.00062780 0.00362521 0.00000000 0.00184195 0.00394267 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58 -0.00189619 0.00688526 0.00018200 0.00580311 0.00041326 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60 -0.00139366 0.00351604 0.00000000 0.00416529 -0.00399851 61 0.00047971 -0.00001923 -0.00005885 0.00024105 -0.00998278 62 0.00004267 0.00049721 0.00022723 0.00042937 -0.00216335 63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64 0.00004267 0.00049721 -0.00022723 0.00042937 -0.00216335 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00026697 -0.00003236 -0.00012900 0.00003038 -0.00168692 67 0.00047971 -0.00001923 0.00005885 0.00024105 -0.00998278 68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69 0.00026697 -0.00003236 0.00012900 0.00003038 -0.00168692 70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71 -0.49870658 0.00000002 -0.70601421 -0.49974910 -0.01609268 72 0.00102857 0.00000000 0.00024197 -0.00075841 0.41627258 73 -0.00306307 0.00000000 -0.00592013 -0.00520778 -0.00715547 74 0.00183731 -0.00000000 0.00780113 0.02504998 -0.09905387 75 0.00092686 0.00082996 -0.00001233 -0.00057455 -0.12159769 76 -0.00092686 0.00082996 0.00001233 0.00057455 0.12159769 77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 78 -0.00245698 -0.00116483 -0.00185504 -0.00005724 0.03332699 79 0.00245698 -0.00116483 0.00185504 0.00005724 -0.03332699 80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 -0.00042687 -0.00010696 -0.00147777 -0.00554825 0.03875915 82 0.00042687 -0.00010696 0.00147777 0.00554825 -0.03875915 83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84 -0.00044950 -0.00006889 -0.00102680 -0.00076539 0.00590391 85 0.00021762 0.00000000 0.00028362 0.00017155 -0.00414419 86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 -0.00044950 0.00006889 -0.00102680 -0.00076539 0.00590391 88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89 -0.00038404 0.00000000 -0.00103429 -0.00096504 -0.00381926 90 -0.00189497 0.00018200 -0.00688527 -0.00580351 0.00041324 91 0.00062742 0.00000000 0.00362521 0.00184208 -0.00394262 92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93 -0.00189497 -0.00018200 -0.00688527 -0.00580351 0.00041324 94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95 -0.00139278 0.00000000 -0.00351603 -0.00416558 -0.00399851 96 0.00047976 0.00005885 0.00001923 -0.00024095 -0.00998277 97 -0.00004276 0.00022723 0.00049721 0.00042936 0.00216335 98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99 0.00004276 0.00022723 -0.00049721 -0.00042936 -0.00216335 100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101 0.00026698 0.00012900 0.00003236 -0.00003033 -0.00168691 102 -0.00047976 0.00005885 -0.00001923 0.00024095 0.00998277 103 0.00000000 0.00000000 0.00000000 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0.27274899 132 1.38091149 0.23828916 0.46033449 0.62207362 0.14404658 133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134 -1.38091149 0.23828916 0.46034009 -0.62206948 0.14404658 135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136 -1.62810349 0.79859883 0.09242817 -0.62102648 0.25500317 137 3.28995349 1.16241982 -0.09494377 0.57375994 0.27274899 138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 139 1.62810349 0.79859883 0.09242258 0.62102732 0.25500317 140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 141 -0.00000000 -0.47339903 -0.00000129 0.28721484 0.21682742 142 0.00000000 -6.93521667 0.00005026 -11.16515086 -10.29459830 143 0.00000000 -0.36508068 0.00000305 -0.67809175 -0.60066946 144 -0.01499229 -0.23171542 0.04925722 -0.13937494 0.07840028 145 -0.01499229 0.23171542 0.04925597 0.13937538 -0.07840028 146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 147 -0.50628711 -2.54782674 -0.39406985 -3.31268145 -2.45156022 148 -0.50628711 2.54782674 -0.39409967 3.31267790 2.45156022 149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 150 -0.11535980 -0.28927625 -0.02156903 -0.10778256 0.03402793 151 0.00000000 0.45320703 -0.00000175 0.38801579 0.01785100 152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153 0.11535980 -0.28927625 0.02157000 -0.10778237 0.03402793 154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 155 0.00000000 0.05169762 -0.00000084 0.18584405 -0.01627479 156 0.00000000 -0.47339906 0.28721486 0.00000129 -0.21682742 157 -0.00000000 -6.93521649 -11.16515079 -0.00005026 10.29459823 158 -0.00000000 -0.36508061 -0.67809175 -0.00000305 0.60066945 159 -0.01499229 0.23171542 0.13937538 -0.04925597 0.07840028 160 0.01499229 0.23171542 0.13937494 0.04925722 0.07840028 161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 162 -0.50628710 2.54782668 3.31267788 0.39409967 -2.45156020 163 0.50628710 2.54782668 3.31268143 -0.39406985 -2.45156020 164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 165 0.11535979 -0.28927625 -0.10778237 -0.02157000 -0.03402794 166 0.00000000 -0.45320701 -0.38801579 -0.00000175 0.01785100 167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168 -0.11535979 -0.28927625 -0.10778256 0.02156903 -0.03402794 169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 170 0.00000000 0.05169761 0.18584405 0.00000084 0.01627479 171 -0.00000000 -0.47339903 0.00000129 -0.28721484 0.21682742 172 0.00000000 -6.93521667 -0.00005026 11.16515086 -10.29459830 173 0.00000000 -0.36508068 -0.00000305 0.67809175 -0.60066946 174 0.01499229 0.23171542 0.04925722 -0.13937494 -0.07840028 175 0.01499229 -0.23171542 0.04925597 0.13937538 0.07840028 176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 177 0.50628711 2.54782674 -0.39406985 -3.31268145 2.45156022 178 0.50628711 -2.54782674 -0.39409967 3.31267790 -2.45156022 179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 180 -0.11535980 -0.28927625 0.02156903 0.10778256 0.03402793 181 0.00000000 0.45320703 0.00000175 -0.38801579 0.01785100 182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 183 0.11535980 -0.28927625 -0.02157000 0.10778237 0.03402793 184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 185 0.00000000 0.05169762 0.00000084 -0.18584405 -0.01627479 186 0.00000000 -0.47339906 -0.28721486 -0.00000129 -0.21682742 187 -0.00000000 -6.93521649 11.16515079 0.00005026 10.29459823 188 -0.00000000 -0.36508061 0.67809175 0.00000305 0.60066945 189 0.01499229 -0.23171542 0.13937538 -0.04925597 -0.07840028 190 -0.01499229 -0.23171542 0.13937494 0.04925722 -0.07840028 191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 192 0.50628710 -2.54782668 3.31267788 0.39409967 2.45156020 193 -0.50628710 -2.54782668 3.31268143 -0.39406985 2.45156020 194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 195 0.11535979 -0.28927625 0.10778237 0.02157000 -0.03402794 196 0.00000000 -0.45320701 0.38801579 0.00000175 0.01785100 197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 198 -0.11535979 -0.28927625 0.10778256 -0.02156903 -0.03402794 199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 200 0.00000000 0.05169761 -0.18584405 -0.00000084 0.01627479 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -11.24648146 2 -11.24556203 3 -11.24556162 4 -11.24454855 5 -1.18965082 6 -0.89547756 7 -0.89547748 8 -0.71570143 9 -0.70574080 10 -0.56448783 11 -0.55030007 12 -0.51565683 13 -0.51565677 14 -0.28900057 15 -0.28900036 16 0.16097863 17 0.16940460 18 0.17380335 19 0.17380336 20 0.17997370 21 0.29591398 22 0.29709298 23 0.29709302 24 0.36624159 25 0.38163543 26 0.42579128 27 0.45949072 28 0.45949076 29 0.47048904 30 0.47048911 31 0.48750974 32 0.51108239 33 0.56080671 34 0.58177517 35 0.59448235 36 0.59448239 37 0.60538818 38 0.64532447 39 0.64532448 40 0.71879102 41 0.72513181 42 0.75949137 43 0.84689356 44 0.84689358 45 0.89125489 46 0.89125496 47 0.93580134 48 1.04565756 49 1.07168312 50 1.08547502 51 1.09785933 52 1.16343818 53 1.16343821 54 1.17152241 55 1.19756793 56 1.19756793 57 1.20223257 58 1.27410616 59 1.27410619 60 1.35076757 61 1.35274498 62 1.35274499 63 1.38038886 64 1.45858202 65 1.49845678 66 1.50581561 67 1.51742245 68 1.51742249 69 1.52890139 70 1.52890145 71 1.61121248 72 1.64627329 73 1.79965158 74 1.80286364 75 1.82748968 76 1.85959691 77 1.89377397 78 1.89377398 79 2.07942260 80 2.07942269 81 2.08722991 82 2.24364027 83 2.39491274 84 2.39491278 85 2.62755443 86 2.64488922 87 2.66264210 88 2.66367559 89 2.68389896 90 2.68389902 91 2.69521107 92 2.75168423 93 2.79886847 94 2.84584762 95 2.84584763 96 2.92765176 97 2.92765177 98 3.03796748 99 3.03796751 100 3.05268630 101 3.10596871 102 3.17779054 103 3.20506961 104 3.20820566 105 3.20820567 106 3.23095681 107 3.30131017 108 3.30131024 109 3.32052405 110 3.37343602 111 3.38696986 112 3.38696991 113 3.42063783 114 3.44303564 115 3.44303568 116 3.45803891 117 3.46017368 118 3.48276466 119 3.48276469 120 3.54710838 121 3.61017735 122 3.62024949 123 3.68242728 124 3.68242735 125 3.80466655 126 3.80788706 127 3.80788709 128 3.83836752 129 3.84022020 130 3.87808096 131 3.87808097 132 3.88102072 133 3.91275882 134 3.91275882 135 3.91973258 136 3.92643046 137 4.07663919 138 4.08106795 139 4.08106797 140 4.13735698 141 4.16454038 142 4.16454046 143 4.16783070 144 4.23950066 145 4.23950068 146 4.28138022 147 4.28567182 148 4.31405674 149 4.32924513 150 4.32924520 151 4.49960572 152 4.56381557 153 4.64917384 154 4.65866349 155 4.65866353 156 4.68914416 157 4.68914417 158 4.76752121 159 4.77482595 160 4.98216118 161 5.01399348 162 5.01399351 163 5.02289060 164 5.11929291 165 5.15396368 166 5.17339196 167 5.17339203 168 5.27283071 169 5.28885594 170 5.36336853 171 5.43810191 172 5.43810203 173 5.47293002 174 5.48267193 175 5.48267199 176 5.55864716 177 5.60527506 178 6.06651281 179 6.06651285 180 6.08162218 181 6.11850680 182 6.59647947 183 6.68702141 184 6.70418046 185 6.70418049 186 7.29315470 187 7.29315480 188 8.00699527 189 8.20723555 190 8.39598556 191 8.39598558 192 8.69089839 193 8.69089859 194 8.92014047 195 9.90180475 196 9.99245386 197 11.97849680 198 17.61138438 199 17.61138456 200 30.83244583 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -11.23580172 2 -11.23484097 3 -11.23484036 4 -11.23397009 5 -1.14252853 6 -0.84187544 7 -0.84187517 8 -0.69314587 9 -0.68839923 10 -0.53350410 11 -0.50499919 12 -0.50499912 13 -0.38261835 14 0.09865527 15 0.09865556 16 0.16429083 17 0.17850352 18 0.17850355 19 0.18438819 20 0.30111609 21 0.30465202 22 0.30465205 23 0.30924617 24 0.37079060 25 0.41254106 26 0.43007911 27 0.49806545 28 0.49806548 29 0.50898634 30 0.51264223 31 0.51832631 32 0.51832650 33 0.59203232 34 0.61016477 35 0.61016479 36 0.61998459 37 0.63616334 38 0.65460552 39 0.65460559 40 0.72882569 41 0.76153860 42 0.82587548 43 0.85249856 44 0.85249858 45 0.91875876 46 0.91875878 47 0.95184706 48 1.06687076 49 1.08521318 50 1.10031903 51 1.10140665 52 1.17208627 53 1.17208627 54 1.18484619 55 1.21852253 56 1.23219760 57 1.23219763 58 1.28148656 59 1.28148659 60 1.35452701 61 1.37109786 62 1.37109792 63 1.38245633 64 1.48320670 65 1.50977149 66 1.51236091 67 1.53488724 68 1.53488738 69 1.54262594 70 1.54262603 71 1.62656811 72 1.67812851 73 1.80570856 74 1.80692510 75 1.83478531 76 1.90128062 77 1.90649149 78 1.90649149 79 2.09320648 80 2.12269945 81 2.12269970 82 2.26871683 83 2.40208512 84 2.40208514 85 2.63646171 86 2.65473309 87 2.69374671 88 2.69388548 89 2.69983227 90 2.69983242 91 2.73195580 92 2.76942765 93 2.81025760 94 2.85557498 95 2.85557504 96 2.95367103 97 2.95367105 98 3.05053302 99 3.05053307 100 3.07080127 101 3.10863090 102 3.18213036 103 3.22537119 104 3.22537121 105 3.22551118 106 3.25418510 107 3.32375057 108 3.32375065 109 3.34376419 110 3.39121476 111 3.40841334 112 3.40841355 113 3.44459084 114 3.46394562 115 3.46400683 116 3.46400692 117 3.49129063 118 3.49994098 119 3.49994109 120 3.55148638 121 3.62011007 122 3.64319970 123 3.68773844 124 3.68773856 125 3.80863605 126 3.81644008 127 3.81644011 128 3.84315630 129 3.86336004 130 3.88568759 131 3.89750229 132 3.89750231 133 3.91700543 134 3.91700546 135 3.93304221 136 3.94192045 137 4.08349539 138 4.08349550 139 4.09013946 140 4.13773516 141 4.16870572 142 4.17890893 143 4.17890906 144 4.24644693 145 4.24644696 146 4.28562135 147 4.29488551 148 4.31673497 149 4.33670989 150 4.33670995 151 4.50543419 152 4.58129286 153 4.65245962 154 4.65921274 155 4.65921277 156 4.70595786 157 4.70595789 158 4.76858116 159 4.77764106 160 4.99972157 161 5.02229292 162 5.02229294 163 5.03376145 164 5.12843912 165 5.15818076 166 5.17352710 167 5.17352715 168 5.27577418 169 5.29914575 170 5.37493976 171 5.44791578 172 5.44791594 173 5.48394217 174 5.48592494 175 5.48592501 176 5.56404688 177 5.60719135 178 6.07010407 179 6.07010410 180 6.09111372 181 6.12110287 182 6.59987435 183 6.68946044 184 6.71073549 185 6.71073553 186 7.29629444 187 7.29629458 188 8.01646937 189 8.21109321 190 8.40010619 191 8.40010621 192 8.70000091 193 8.70000122 194 8.92988067 195 9.90567665 196 9.99559190 197 11.98367084 198 17.61645528 199 17.61645550 200 30.83601129 Total CPU time for UHF = 265.759 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 7199.622 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 | 0.451217 | 12.278241 | | 2 | 0.451217 | 12.278247 | | 3 | 0.463300 | 12.607033 | | 4 | 0.463663 | 12.616907 | | 5 | 0.465262 | 12.660434 | | 6 | 0.465472 | 12.666125 | | 7 | 0.470461 | 12.801886 | | 8 | 0.470461 | 12.801892 | | 9 | 0.471240 | 12.823096 | | 10 | 0.471240 | 12.823103 | | 11 | 0.546015 | 14.857835 | | 12 | 0.546016 | 14.857839 | | 13 | 0.547968 | 14.910970 | | 14 | 0.562000 | 15.292798 | | 15 | 0.562000 | 15.292799 | | 16 | 0.567768 | 15.449761 | | 17 | 0.587631 | 15.990246 | | 18 | 0.588794 | 16.021899 | | 19 | 0.589596 | 16.043732 | | 20 | 0.589860 | 16.050906 | ------------------------------------------------------------- *** 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| -306.032348 -305.741738| 11.753047 11.747373| 0.755627 0.705505| -297.151427 -297.453903| | 2| -306.007329 -305.715594| 11.693342 11.671430| 0.797912 0.809354| -296.677076 -296.269273| | 3| -306.007318 -305.715578| 11.693340 11.671428| 0.797911 0.809354| -296.677075 -296.269260| | 4| -305.979751 -305.691897| 11.753398 11.710459| 0.778476 0.737973| -296.830016 -297.049890| | 5| -32.372048 -31.089785| 4.694489 3.901208| 0.152143 0.590813| -31.657816 -28.784901| | 6| -24.367185 -22.908598| 2.783022 1.946304| 0.518601 0.813506| -22.923907 -21.325268| | 7| -24.367183 -22.908590| 2.783027 1.946301| 0.518593 0.813507| -22.923925 -21.325261| | 8| -19.475228 -18.861460| 1.285659 0.998598| 0.883681 0.904079| -18.339114 -17.958648| | 9| -19.204185 -18.732297| 1.110367 0.981054| 0.897270 0.905981| -18.207886 -17.843481| | 10| -15.360496 -14.517386| 1.714926 0.630905| 0.848013 0.920275| -13.906217 -13.936780| | 11| -14.974428 -13.741728| 0.670915 0.458507| 0.919829 0.926171| -14.357300 -13.317072| | 12| -14.031737 -13.741726| 0.489959 0.458507| 0.925909 0.926171| -13.578080 -13.317071| | 13| -14.031735 -10.411576| 0.489959 -1.021691| 0.925909 0.938420| -13.578078 -11.370350| | 14| -7.864106 2.684547| -0.015118 -1.927727| 0.933194 0.942851| -7.878214 0.866988| | 15| -7.864100 2.684555| -0.015120 -1.927727| 0.933194 0.942851| -7.878210 0.866996| | 16| 4.380452 4.470581| -0.619152 -0.624533| 0.978899 0.979025| 3.774364 3.859147| | 17| 4.609734 4.857328| -0.996636 -0.598385| 0.945951 0.979555| 3.666966 4.271178| | 18| 4.729430 4.857329| -0.600371 -0.598385| 0.979048 0.979555| 4.141638 4.271178| | 19| 4.729430 5.017458| -0.600371 -0.532699| 0.979048 0.981590| 4.141639 4.494566| | 20| 4.897334 8.193786| -0.532767 -2.167840| 0.981011 0.923248| 4.374684 6.192331| | 21| 8.052229 8.290004| -1.102695 -0.965413| 0.966523 0.970990| 6.986450 7.352597| | 22| 8.084312 8.290005| -0.960744 -0.965414| 0.970612 0.970990| 7.151802 7.352598| | 23| 8.084313 8.415017| -0.960744 -1.133895| 0.970612 0.965208| 7.151803 7.320573| | 24| 9.965941 10.089726| -1.020310 -1.023324| 0.966474 0.966127| 8.979839 9.101065| | 25| 10.384829 11.225814| -1.217490 -1.483147| 0.961253 0.956470| 9.214514 9.807229| | 26| 11.586371 11.703049| -1.224141 -1.184435| 0.961026 0.962553| 10.409940 10.562967| | 27| 12.503379 13.553051| -1.214907 -1.501907| 0.958068 0.946022| 11.339417 12.132214| | 28| 12.503380 13.553052| -1.214908 -1.501906| 0.958068 0.946022| 11.339416 12.132216| | 29| 12.802659 13.850224| -1.327971 -1.509662| 0.953439 0.956766| 11.536520 12.405830| | 30| 12.802661 13.949706| -1.327970 -1.807918| 0.953439 0.935786| 11.536522 12.257880| | 31| 13.265816 14.104377| -1.682726 -2.173119| 0.945080 0.933312| 11.675504 12.076179| | 32| 13.907260 14.104382| -1.563074 -2.173120| 0.956511 0.933312| 12.412164 12.076183| | 33| 15.260328 16.110020| -1.649506 -1.420298| 0.939130 0.935523| 13.711226 14.781299| | 34| 15.830909 16.603429| -1.357826 -2.048687| 0.948387 0.905522| 14.543164 14.748298| | 35| 16.176689 16.603430| -1.854015 -2.048687| 0.920657 0.905522| 14.469776 14.748299| | 36| 16.176690 16.870640| -1.854015 -1.258115| 0.920657 0.936160| 14.469777 15.692842| | 37| 16.473452 17.310886| -1.111865 -6.476818| 0.950167 0.075545| 15.416994 16.821593| | 38| 17.560173 17.812723| -2.104555 -2.203865| 0.882761 0.892489| 15.702355 15.845798| | 39| 17.560174 17.812725| -2.104557 -2.203864| 0.882760 0.892488| 15.702354 15.845803| | 40| 19.559300 19.832357| -2.920117 -2.498574| 0.623084 0.351889| 17.739821 18.953135| | 41| 19.731842 20.722521| -1.970413 -2.172625| 0.926787 0.835263| 17.905688 18.907808| | 42| 20.666813 22.473216| -1.714844 -2.238914| 0.878484 0.819563| 19.160350 20.638286| | 43| 23.045147 23.197667| -1.534547 -1.678587| 0.752155 0.675803| 21.890931 22.063274| | 44| 23.045148 23.197668| -1.534547 -1.678587| 0.752154 0.675801| 21.890933 22.063278| | 45| 24.252281 25.000699| -1.837923 -1.925490| 0.508298 0.663439| 23.318069 23.723255| | 46| 24.252283 25.000700| -1.837925 -1.925489| 0.508300 0.663438| 23.318065 23.723256| | 47| 25.464452 25.901078| -1.896121 -1.845036| 0.797629 0.816911| 23.952051 24.393847| | 48| 28.453792 29.031032| -3.063560 -3.579903| 0.602712 0.618542| 26.607347 26.816713| | 49| 29.161983 29.530155| -1.900376 -2.283171| 0.477158 0.526208| 28.255205 28.328732| | 50| 29.537280 29.941206| -2.198283 -2.035576| 0.640198 0.696989| 28.129943 28.522431| | 51| 29.874274 29.970802| -2.113532 -2.041735| 0.699257 0.480814| 28.396372 28.989108| | 52| 31.658765 31.894092| -1.435034 -1.081958| 0.336893 0.182361| 31.175313 31.696785| | 53| 31.658766 31.894092| -1.435036 -1.081949| 0.336896 0.182358| 31.175308 31.696790| | 54| 31.878748 32.241307| -2.271019 -2.317079| 0.610252 0.465312| 30.492856 31.163141| | 55| 32.587483 33.157687| -2.895200 -2.332164| 0.311539 0.436067| 31.685514 32.140707| | 56| 32.587483 33.529804| -2.895193 -3.258765| 0.311541 0.336859| 31.685513 32.432059| | 57| 32.714415 33.529805| -2.194671 -3.258766| 0.394695 0.336860| 31.848189 32.432058| | 58| 34.670195 34.871025| -2.545283 -2.466282| 0.304314 0.238645| 33.895630 34.282459| | 59| 34.670195 34.871026| -2.545288 -2.466280| 0.304317 0.238642| 33.895622 34.282468| | 60| 36.756258 36.858557| -2.385045 -2.415388| 0.285089 0.264430| 36.076309 36.219856| | 61| 36.810066 37.309473| -3.082196 -3.357119| 0.389576 0.388097| 35.609315 36.006587| | 62| 36.810066 37.309475| -3.082197 -3.357119| 0.389577 0.388095| 35.609312 36.006592| | 63| 37.562294 37.618553| -3.362819 -3.317786| 0.381754 0.379628| 36.278524 36.359028| | 64| 39.690038 40.360110| -1.175030 -1.246356| 0.127745 0.159957| 39.539934 40.160746| | 65| 40.775086 41.082975| -3.662435 -3.436761| 0.170785 0.185694| 40.149597 40.444790| | 66| 40.975330 41.153436| -3.497780 -3.224308| 0.241080 0.228757| 40.132083 40.415855| | 67| 41.291168 41.766409| -2.388952 -3.274610| 0.482964 0.198485| 40.137390 41.116448| | 68| 41.291169 41.766413| -2.388952 -3.274615| 0.482964 0.198486| 40.137391 41.116449| | 69| 41.603526 41.976990| -3.005429 -2.622321| 0.198580 0.356395| 41.006707 41.042408| | 70| 41.603527 41.976992| -3.005426 -2.622321| 0.198579 0.356395| 41.006714 41.042410| | 71| 43.843325 44.261173| -3.093602 -3.301780| 0.376618 0.330262| 42.678219 43.170722| | 72| 44.797378 45.664203| -2.716750 -2.925752| 0.282645 0.209522| 44.029501 45.051195| | 73| 48.971014 49.135833| -3.175826 -3.375142| 0.241873 0.150811| 48.202867 48.626826| | 74| 49.058418 49.168936| -2.278477 -2.491450| 0.227158 0.271918| 48.540844 48.491467| | 75| 49.728527 49.927051| -4.330133 -4.302262| 0.129001 0.126587| 49.169937 49.382443| | 76| 50.602209 51.736481| -3.073179 -4.264643| 0.074982 0.152945| 50.371776 51.084223| | 77| 51.532215 51.878276| -4.906984 -1.329340| 0.072946 0.073845| 51.174270 51.780111| | 78| 51.532215 51.878276| -4.907000 -1.329357| 0.072945 0.073845| 51.174274 51.780109| | 79| 56.583971 56.959049| -3.744978 -3.075089| 0.161053 0.133319| 55.980833 56.549082| | 80| 56.583973 57.761594| -3.744982 -4.585189| 0.161053 0.149069| 55.980835 57.078084| | 81| 56.796419 57.761601| -2.348634 -4.585203| 0.111382 0.149069| 56.534824 57.078091| | 82| 61.052562 61.734929| -4.731267 -4.870870| 0.095716 0.090634| 60.599704 61.293463| | 83| 65.168895 65.364066| -3.453322 -4.240785| 0.112966 0.079016| 64.778787 65.028974| | 84| 65.168896 65.364066| -3.453319 -4.240784| 0.112966 0.079016| 64.778788 65.028974| | 85| 71.499398 71.741777| -3.164018 -3.368808| 0.075215 0.080454| 71.261416 71.470744| | 86| 71.971102 72.238967| -1.981250 -1.778324| 0.135089 0.120702| 71.703457 72.024320| | 87| 72.454182 73.300582| -3.471563 -2.499180| 0.140265 0.116225| 71.967244 73.010113| | 88| 72.482305 73.304358| -2.438410 -1.403347| 0.076280 0.099799| 72.296304 73.164306| | 89| 73.032611 73.466178| -4.199631 -3.137054| 0.082074 0.088885| 72.687929 73.187340| | 90| 73.032612 73.466182| -4.199635 -3.137041| 0.082074 0.088886| 72.687930 73.187344| | 91| 73.340429 74.340304| -2.455296 -2.508000| 0.085756 0.089879| 73.129874 74.114888| | 92| 74.877142 75.359965| -1.946852 -1.683990| 0.107441 0.099988| 74.667970 75.191587| | 93| 76.161090 76.471004| -4.731096 -3.027826| 0.068284 0.061576| 75.838032 76.284563| | 94| 77.439458 77.704153| -2.531589 -2.339754| 0.124190 0.101441| 77.125061 77.466805| | 95| 77.439458 77.704155| -2.531587 -2.339765| 0.124190 0.101441| 77.125061 77.466806| | 96| 79.665462 80.373483| -2.785833 -2.545400| 0.107293 0.102871| 79.366563 80.111634| | 97| 79.665462 80.373483| -2.785825 -2.545386| 0.107293 0.102873| 79.366564 80.111631| | 98| 82.667306 83.009232| -3.566306 -3.556189| 0.086841 0.084927| 82.357606 82.707214| | 99| 82.667307 83.009233| -3.566310 -3.556186| 0.086840 0.084927| 82.357607 82.707216| |100| 83.067825 83.560759| -0.679602 -1.974769| 0.087954 0.108607| 83.008052 83.346286| |101| 84.517713 84.590155| -4.297891 -3.803133| 0.106778 0.161347| 84.058791 83.976531| |102| 86.472085 86.590178| -1.682931 -5.192510| 0.054923 0.053854| 86.379654 86.310542| |103| 87.214386 87.766820| -3.149285 -3.618646| 0.062840 0.096051| 87.016485 87.419246| |104| 87.299723 87.766821| -3.178297 -3.618645| 0.102310 0.096051| 86.974550 87.419247| |105| 87.299723 87.770630| -3.178300 -5.099914| 0.102310 0.052089| 86.974550 87.504978| |106| 87.918813 88.550887| -2.361619 -3.460209| 0.135471 0.187042| 87.598881 87.903684| |107| 89.833226 90.443860| -2.414495 -2.214038| 0.091251 0.117189| 89.612900 90.184399| |108| 89.833227 90.443862| -2.414490 -2.214030| 0.091251 0.117188| 89.612903 90.184405| |109| 90.356062 90.988458| -2.606696 -2.430979| 0.214558 0.181789| 89.796774 90.546533| |110| 91.795870 92.279654| -2.027120 -3.120872| 0.150840 0.152876| 91.490099 91.802547| |111| 92.164144 92.747651| -2.385263 -2.744604| 0.162818 0.201042| 91.775780 92.195870| |112| 92.164146 92.747657| -2.385264 -2.744611| 0.162818 0.201042| 91.775781 92.195875| |113| 93.080297 93.732091| -3.552831 -3.901759| 0.123882 0.127228| 92.640164 93.235679| |114| 93.689772 94.258761| -3.188781 -2.956718| 0.097954 0.082581| 93.377418 94.014593| |115| 93.689773 94.260427| -3.188784 -3.928335| 0.097954 0.079874| 93.377418 93.946657| |116| 94.098032 94.260430| -2.339826 -3.928343| 0.077610 0.079874| 93.916437 93.946659| |117| 94.156122 95.002857| -4.527101 -4.778612| 0.093054 0.084434| 93.734859 94.599381| |118| 94.770854 95.238245| -2.870810 -2.526111| 0.167721 0.147291| 94.289358 94.866171| |119| 94.770855 95.238248| -2.870808 -2.526101| 0.167721 0.147290| 94.289358 94.866178| |120| 96.521736 96.640867| -2.117039 -2.417721| 0.147600 0.157242| 96.209262 96.260699| |121| 98.237929 98.508213| -2.272819 -1.454333| 0.062592 0.095075| 98.095669 98.369943| |122| 98.512006 99.136513| -1.229454 -2.701220| 0.094057 0.119265| 98.396368 98.814352| |123| 100.203950 100.348474| -3.229391 -3.285127| 0.119645 0.116757| 99.817571 99.964914| |124| 100.203952 100.348477| -3.229392 -3.285109| 0.119644 0.116757| 99.817575 99.964917| |125| 103.530250 103.638266| -2.170298 -2.750550| 0.236632 0.252389| 103.016689 102.944057| |126| 103.617885 103.850624| -2.697729 -2.654637| 0.141983 0.138088| 103.234852 103.484052| |127| 103.617885 103.850625| -2.697727 -2.654639| 0.141983 0.138088| 103.234853 103.484052| |128| 104.447300 104.577610| -2.926368 -4.003606| 0.094946 0.083820| 104.169452 104.242029| |129| 104.497714 105.127382| -4.287529 -3.578811| 0.091673 0.078756| 104.104665 104.845528| |130| 105.527958 105.734945| -3.531563 -3.344153| 0.111167 0.127807| 105.135365 105.307540| |131| 105.527958 106.056439| -3.531568 -3.568269| 0.111168 0.082696| 105.135360 105.761356| |132| 105.607953 106.056440| -3.439702 -3.568278| 0.112110 0.082697| 105.222329 105.761356| |133| 106.471591 106.587147| -3.405157 -3.057082| 0.119109 0.101908| 106.066005 106.275606| |134| 106.471591 106.587148| -3.405157 -3.057078| 0.119109 0.101908| 106.066005 106.275609| |135| 106.661356 107.023530| -6.576138 -5.299722| 0.054603 0.094268| 106.302276 106.523934| |136| 106.843615 107.265119| -4.838075 -5.215505| 0.089379 0.065702| 106.411192 106.922449| |137| 110.931003 111.117569| -2.368692 -3.572329| 0.119200 0.091677| 110.648654 110.790070| |138| 111.051515 111.117572| -2.826087 -3.572285| 0.078508 0.091678| 110.829646 110.790072| |139| 111.051516 111.298364| -2.826086 -3.146508| 0.078508 0.109730| 110.829647 110.953097| |140| 112.583218 112.593509| -4.080098 -4.560946| 0.090893 0.099053| 112.212365 112.141733| |141| 113.322916 113.436260| -3.261400 -2.776779| 0.135716 0.153549| 112.880291 113.009890| |142| 113.322918 113.713904| -3.261395 -2.922025| 0.135716 0.151879| 112.880293 113.270111| |143| 113.412450 113.713908| -2.175233 -2.922021| 0.135706 0.151878| 113.117257 113.270117| |144| 115.362689 115.551707| -4.126855 -3.864022| 0.067108 0.069002| 115.085742 115.285082| |145| 115.362689 115.551707| -4.126823 -3.863997| 0.067108 0.069001| 115.085746 115.285086| |146| 116.502290 116.617697| -3.389054 -3.306031| 0.190009 0.174972| 115.858337 116.039233| |147| 116.619070 116.869787| -3.904697 -2.914280| 0.126362 0.175931| 116.125667 116.357074| |148| 117.391463 117.464342| -4.485076 -4.653001| 0.080518 0.101391| 117.030336 116.992568| |149| 117.804761 118.007887| -3.826583 -3.341413| 0.093691 0.106110| 117.446245 117.653330| |150| 117.804762 118.007889| -3.826575 -3.341422| 0.093691 0.106110| 117.446247 117.653331| |151| 122.440508 122.599109| -2.749899 -4.619289| 0.041489 0.030211| 122.326416 122.459558| |152| 124.187747 124.663329| -3.033948 -3.898992| 0.086478 0.088157| 123.925378 124.319606| |153| 126.510464 126.599875| -2.821258 -2.074863| 0.058633 0.067628| 126.345045 126.459556| |154| 126.768691 126.783636| -3.073996 -2.964119| 0.112458 0.106382| 126.422995 126.468308| |155| 126.768692 126.783637| -3.073997 -2.964116| 0.112458 0.106382| 126.422996 126.468309| |156| 127.598112 128.055636| -4.235574 -4.529149| 0.081952 0.064916| 127.250997 127.761620| |157| 127.598112 128.055637| -4.235581 -4.529170| 0.081952 0.064916| 127.250997 127.761621| |158| 129.730860 129.759703| -4.694178 -4.446262| 0.054892 0.075601| 129.473188 129.423560| |159| 129.929632 130.006235| -0.480514 -2.947233| 0.059432 0.070043| 129.901074 129.799802| |160| 135.571511 136.049354| -1.797730 -2.954721| 0.039668 0.043777| 135.500199 135.920004| |161| 136.437712 136.663551| 0.567814 -0.145781| 0.039236 0.051488| 136.459991 136.656045| |162| 136.437713 136.663552| 0.567822 -0.145813| 0.039236 0.051489| 136.459992 136.656044| |163| 136.679815 136.975626| -2.584294 -2.250725| 0.078176 0.077352| 136.477785 136.801528| |164| 139.303056 139.551937| 0.887835 -2.414958| 0.065007 0.051978| 139.360771 139.426411| |165| 140.246495 140.361248| -1.586937 -3.475357| 0.040209 0.053256| 140.182686 140.176163| |166| 140.775166 140.778843| -3.458817 -2.736920| 0.138437 0.135502| 140.296339 140.407985| |167| 140.775167 140.778844| -3.458821 -2.736925| 0.138436 0.135502| 140.296341 140.407985| |168| 143.481032 143.561128| -3.096619 -3.392361| 0.060182 0.072920| 143.294672 143.313758| |169| 143.917100 144.197101| -2.735885 -2.371940| 0.086205 0.105725| 143.681255 143.946328| |170| 145.944691 146.259561| -2.340981 -2.784386| 0.070524 0.080171| 145.779596 146.036332| |171| 147.978290 148.245339| -2.425237 -2.969471| 0.083287 0.069023| 147.776299 148.040378| |172| 147.978294 148.245344| -2.425196 -2.969493| 0.083286 0.069022| 147.776309 148.040383| |173| 148.926012 149.225667| -0.052550 -0.300936| 0.092092 0.090553| 148.921172 149.198417| |174| 149.191102 149.279621| -1.052503 -1.894575| 0.036698 0.038179| 149.152478 149.207287| |175| 149.191104 149.279623| -1.052501 -1.894563| 0.036698 0.038179| 149.152479 149.207290| |176| 151.258494 151.405428| -7.076278 -9.109348| 0.030518 0.021131| 151.042540 151.212940| |177| 152.527303 152.579448| -2.397086 -1.889371| 0.074539 0.073378| 152.348627 152.440810| |178| 165.078222 165.175945| -2.509174 -2.553053| 0.059610 0.057403| 164.928649 165.029393| |179| 165.078223 165.175946| -2.509178 -2.553060| 0.059611 0.057403| 164.928649 165.029393| |180| 165.489369 165.747647| -2.166051 -1.098872| 0.058498 0.074658| 165.362660 165.665607| |181| 166.493050 166.563693| -1.910833 -1.520355| 0.049702 0.045108| 166.398077 166.495113| |182| 179.499349 179.591729| -1.412033 -1.726894| 0.069128 0.077184| 179.401738 179.458440| |183| 181.963121 182.029490| -1.865964 -2.598597| 0.060697 0.069844| 181.849862 181.847993| |184| 182.430042 182.608414| -0.992679 -1.221656| 0.090835 0.092046| 182.339872 182.495966| |185| 182.430043 182.608415| -0.992679 -1.221661| 0.090835 0.092046| 182.339873 182.495966| |186| 198.456848 198.542284| -2.340758 -2.664323| 0.071418 0.074893| 198.289676 198.342745| |187| 198.456850 198.542288| -2.340771 -2.664336| 0.071418 0.074894| 198.289678 198.342747| |188| 217.881439 218.139243| -1.937776 -2.256973| 0.089620 0.084521| 217.707775 217.948481| |189| 223.330255 223.435227| -0.577635 -0.659861| 0.040360 0.043275| 223.306941 223.406672| |190| 228.466404 228.578532| -0.295696 -0.792731| 0.100987 0.135471| 228.436543 228.471140| |191| 228.466405 228.578533| -0.295692 -0.792735| 0.100987 0.135471| 228.436544 228.471140| |192| 236.491391 236.739083| -2.403614 -2.386710| 0.058767 0.070355| 236.350138 236.571166| |193| 236.491396 236.739092| -2.403623 -2.386689| 0.058766 0.070356| 236.350144 236.571174| |194| 242.729386 242.994430| -2.718772 -3.003280| 0.102700 0.103858| 242.450167 242.682516| |195| 269.441831 269.547191| -0.075896 -0.568883| 0.094720 0.087162| 269.434643 269.497606| |196| 271.908519 271.993910| -2.033217 -1.850280| 0.121152 0.116162| 271.662190 271.778978| |197| 325.951500 326.092293| -0.297713 -0.245294| 0.395104 0.394350| 325.833873 325.995561| |198| 479.230179 479.368165| -1.624358 -1.774123| 0.230667 0.248233| 478.855493 478.927770| |199| 479.230184 479.368171| -1.624359 -1.774113| 0.230668 0.248239| 478.855496 478.927767| |200| 838.993585 839.090606| 1.761992 1.962119| 0.335927 0.309127| 839.585485 839.697150| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -7.878210 eV UG0W0 LUMO energy: 0.866988 eV UG0W0 HOMO-LUMO gap : 8.745198 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -154.576337 au RPA@UG0W0 correlation energy: -0.870856 au GM@UG0W0 total energy : -155.247023 au GM@UG0W0 correlation energy: -1.541543 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.014834 | 0.403664 | | 2 | 0.018210 | 0.495511 | | 3 | 0.061920 | 1.684942 | | 4 | 0.072604 | 1.975644 | | 5 | 0.226373 | 6.159936 | | 6 | 0.226374 | 6.159940 | | 7 | 0.246035 | 6.694945 | | 8 | 0.246795 | 6.715646 | | 9 | 0.246796 | 6.715650 | | 10 | 0.251974 | 6.856568 | | 11 | 0.255937 | 6.964395 | | 12 | 0.257726 | 7.013087 | | 13 | 0.268304 | 7.300930 | | 14 | 0.268340 | 7.301907 | | 15 | 0.269590 | 7.335910 | | 16 | 0.276960 | 7.536457 | | 17 | 0.277275 | 7.545034 | | 18 | 0.277275 | 7.545042 | | 19 | 0.277380 | 7.547887 | | 20 | 0.287926 | 7.834866 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 0.403664 eV f = 0.0000 = 2.0262 ------------------------------------------------------------- 14A -> 15B = -0.701736 15A -> 14B = 0.701825 ------------------------------------------------------------- Excitation n. 2: 0.495511 eV f = 0.0000 = 0.0498 ------------------------------------------------------------- 14A -> 15B = 0.697471 15A -> 14B = 0.697382 ------------------------------------------------------------- Excitation n. 3: 1.684942 eV f = 0.0000 = 0.0370 ------------------------------------------------------------- 14A -> 14B = -0.704452 15A -> 15B = 0.704439 ------------------------------------------------------------- Excitation n. 4: 1.975644 eV f = 0.0000 = 0.0340 ------------------------------------------------------------- 14A -> 14B = -0.705202 15A -> 15B = -0.705215 ------------------------------------------------------------- Excitation n. 5: 6.159936 eV f = 0.0000 = 1.0193 ------------------------------------------------------------- 10A -> 14B = 0.735873 15A -> 20B = 0.656268 15A -> 37B = -0.116205 ------------------------------------------------------------- Excitation n. 6: 6.159940 eV f = 0.0000 = 1.0193 ------------------------------------------------------------- 10A -> 15B = -0.735872 14A -> 20B = -0.656269 14A -> 37B = 0.116205 ------------------------------------------------------------- Excitation n. 7: 6.694945 eV f = 0.0000 = 1.0362 ------------------------------------------------------------- 12A -> 14B = 0.699321 13A -> 15B = 0.699292 ------------------------------------------------------------- Excitation n. 8: 6.715646 eV f = 0.0000 = 1.0241 ------------------------------------------------------------- 15A -> 16B = -0.945213 15A -> 19B = -0.275845 ------------------------------------------------------------- Excitation n. 9: 6.715650 eV f = 0.0000 = 1.0241 ------------------------------------------------------------- 14A -> 16B = 0.945213 14A -> 19B = -0.275846 ------------------------------------------------------------- Excitation n. 10: 6.856568 eV f = 0.0000 = 1.0398 ------------------------------------------------------------- 12A -> 14B = 0.697638 13A -> 15B = -0.697666 ------------------------------------------------------------- Excitation n. 11: 6.964395 eV f = 0.0000 = 1.0273 ------------------------------------------------------------- 14A -> 18B = 0.686705 14A -> 22B = -0.128169 15A -> 17B = -0.686762 15A -> 21B = -0.128178 ------------------------------------------------------------- Excitation n. 12: 7.013087 eV f = 0.0000 = 1.0254 ------------------------------------------------------------- 14A -> 18B = 0.687943 14A -> 22B = -0.107001 15A -> 17B = 0.687887 15A -> 21B = 0.106991 ------------------------------------------------------------- Excitation n. 13: 7.300930 eV f = 0.0000 = 1.0205 ------------------------------------------------------------- 12A -> 15B = -0.237081 13A -> 14B = -0.238512 14A -> 17B = 0.621300 14A -> 21B = 0.223737 15A -> 18B = -0.623550 15A -> 22B = 0.224542 ------------------------------------------------------------- Excitation n. 14: 7.301907 eV f = 0.0000 = 1.0267 ------------------------------------------------------------- 12A -> 15B = -0.358493 13A -> 14B = 0.357622 14A -> 17B = 0.566505 14A -> 21B = 0.202573 15A -> 18B = 0.563998 15A -> 22B = -0.201670 ------------------------------------------------------------- Excitation n. 15: 7.335910 eV f = 0.0000 = 1.0282 ------------------------------------------------------------- 12A -> 15B = 0.657836 13A -> 14B = 0.657818 14A -> 17B = 0.222645 15A -> 18B = -0.222726 ------------------------------------------------------------- Excitation n. 16: 7.536457 eV f = 0.0000 = 2.0093 ------------------------------------------------------------- 13A -> 17B = 0.991949 13A -> 33B = -0.111280 ------------------------------------------------------------- Excitation n. 17: 7.545034 eV f = 0.0000 = 1.0351 ------------------------------------------------------------- 11A -> 14B = -0.978814 11A -> 31B = -0.104023 14A -> 23B = 0.100644 ------------------------------------------------------------- Excitation n. 18: 7.545042 eV f = 0.0000 = 1.0351 ------------------------------------------------------------- 11A -> 15B = -0.978814 11A -> 32B = -0.104023 15A -> 23B = -0.100645 ------------------------------------------------------------- Excitation n. 19: 7.547887 eV f = 0.0000 = 1.0330 ------------------------------------------------------------- 12A -> 15B = -0.597728 13A -> 14B = 0.597699 14A -> 17B = -0.357704 15A -> 18B = -0.357699 ------------------------------------------------------------- Excitation n. 20: 7.834866 eV f = 0.0000 = 1.0200 ------------------------------------------------------------- 15A -> 16B = -0.292089 15A -> 19B = 0.933888 15A -> 30B = -0.147121 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -153.7054803430 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 56203.181 seconds Total CPU time for QuAcK = 63935.463 seconds