210 significant shell pairs computed in 0.000105 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.667894 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 2.2676713505 ------------------ Nuclear repulsion energy = 0.4409810089 ------------------ 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 = 1.180 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0203225390 | -0.6247841229 | 1.000000 | | 2 | -1.0612422356 | -0.5555969719 | 0.014995 | | 3 | -1.0630009193 | -0.5410376800 | 0.003737 | | 4 | -1.0630977942 | -0.5377431502 | 0.001437 | | 5 | -1.0631110886 | -0.5368527449 | 0.001101 | | 6 | -1.0631190691 | -0.5365031141 | 0.001017 | | 7 | -1.0631262619 | -0.5362858194 | 0.000973 | | 8 | -1.0631329893 | -0.5361067796 | 0.000940 | | 9 | -1.0631393069 | -0.5359431174 | 0.000910 | | 10 | -1.0631452492 | -0.5357888144 | 0.000883 | | 11 | -1.0631508459 | -0.5356420059 | 0.000857 | | 12 | -1.0631561241 | -0.5355018972 | 0.000832 | | 13 | -1.0631611078 | -0.5353679933 | 0.000809 | | 14 | -1.0631658190 | -0.5352398994 | 0.000787 | | 15 | -1.0631702777 | -0.5351172679 | 0.000766 | | 16 | -1.0631745018 | -0.5349997818 | 0.000745 | | 17 | -1.0631785078 | -0.5348871491 | 0.000726 | | 18 | -1.0631823107 | -0.5347790996 | 0.000707 | | 19 | -1.0631859242 | -0.5346753828 | 0.000690 | | 20 | -1.0631893609 | -0.5345757657 | 0.000673 | | 21 | -1.0631926323 | -0.5344800317 | 0.000657 | | 22 | -1.0631957488 | -0.5343879789 | 0.000641 | | 23 | -1.0631987203 | -0.5342994192 | 0.000626 | | 24 | -1.0632015557 | -0.5342141768 | 0.000612 | | 25 | -1.0632042632 | -0.5341320872 | 0.000598 | | 26 | -1.0632068504 | -0.5340529967 | 0.000584 | | 27 | -1.0632093245 | -0.5339767612 | 0.000572 | | 28 | -1.0632116918 | -0.5339032454 | 0.000559 | | 29 | -1.0632139586 | -0.5338323224 | 0.000547 | | 30 | -1.0632161303 | -0.5337638729 | 0.000536 | | 31 | -1.0632182123 | -0.5336977846 | 0.000525 | | 32 | -1.0632202094 | -0.5336339520 | 0.000514 | | 33 | -1.0632221261 | -0.5335722755 | 0.000503 | | 34 | -1.0632239667 | -0.5335126610 | 0.000493 | | 35 | -1.0632257350 | -0.5334550200 | 0.000484 | | 36 | -1.0632274349 | -0.5333992686 | 0.000474 | | 37 | -1.0632290697 | -0.5333453276 | 0.000465 | | 38 | -1.0632306426 | -0.5332931221 | 0.000456 | | 39 | -1.0632321568 | -0.5332425810 | 0.000448 | | 40 | -1.0632336150 | -0.5331936371 | 0.000439 | | 41 | -1.0632350199 | -0.5331462265 | 0.000431 | | 42 | -1.0632363741 | -0.5331002888 | 0.000423 | | 43 | -1.0632376798 | -0.5330557663 | 0.000416 | | 44 | -1.0632389393 | -0.5330126044 | 0.000408 | | 45 | -1.0632401547 | -0.5329707512 | 0.000401 | | 46 | -1.0632413280 | -0.5329301572 | 0.000394 | | 47 | -1.0632424610 | -0.5328907754 | 0.000388 | | 48 | -1.0632435555 | -0.5328525608 | 0.000381 | | 49 | -1.0632446131 | -0.5328154707 | 0.000374 | | 50 | -1.0632456355 | -0.5327794643 | 0.000368 | | 51 | -1.0632466241 | -0.5327445028 | 0.000362 | | 52 | -1.0632475803 | -0.5327105490 | 0.000356 | | 53 | -1.0632485055 | -0.5326775673 | 0.000350 | | 54 | -1.0632494009 | -0.5326455240 | 0.000345 | | 55 | -1.0632502677 | -0.5326143864 | 0.000339 | | 56 | -1.0632511071 | -0.5325841236 | 0.000334 | | 57 | -1.0632519201 | -0.5325547060 | 0.000328 | | 58 | -1.0632527078 | -0.5325261050 | 0.000323 | | 59 | -1.0632534712 | -0.5324982933 | 0.000318 | | 60 | -1.0632542111 | -0.5324712450 | 0.000313 | | 61 | -1.0632549286 | -0.5324449348 | 0.000309 | | 62 | -1.0632556243 | -0.5324193389 | 0.000304 | | 63 | -1.0632562992 | -0.5323944341 | 0.000299 | | 64 | -1.0632569540 | -0.5323701983 | 0.000295 | | 65 | -1.0632575894 | -0.5323466102 | 0.000290 | | 66 | -1.0632582061 | -0.5323236494 | 0.000286 | | 67 | -1.0632588049 | -0.5323012963 | 0.000282 | | 68 | -1.0632593862 | -0.5322795320 | 0.000278 | | 69 | -1.0632599509 | -0.5322583382 | 0.000274 | | 70 | -1.0632604993 | -0.5322376976 | 0.000270 | | 71 | -1.0632610322 | -0.5322175933 | 0.000266 | | 72 | -1.0632615500 | -0.5321980090 | 0.000262 | | 73 | -1.0632620532 | -0.5321789293 | 0.000259 | | 74 | -1.0632625424 | -0.5321603390 | 0.000255 | | 75 | -1.0632630179 | -0.5321422236 | 0.000251 | | 76 | -1.0632634803 | -0.5321245692 | 0.000248 | | 77 | -1.0632639300 | -0.5321073623 | 0.000244 | | 78 | -1.0632643675 | -0.5320905898 | 0.000241 | | 79 | -1.0632647930 | -0.5320742393 | 0.000238 | | 80 | -1.0632652069 | -0.5320582986 | 0.000235 | | 81 | -1.0632656098 | -0.5320427560 | 0.000231 | | 82 | -1.0632660018 | -0.5320276001 | 0.000228 | | 83 | -1.0632663834 | -0.5320128202 | 0.000225 | | 84 | -1.0632667549 | -0.5319984056 | 0.000222 | | 85 | -1.0632671165 | -0.5319843462 | 0.000219 | | 86 | -1.0632674687 | -0.5319706320 | 0.000216 | | 87 | -1.0632678116 | -0.5319572536 | 0.000213 | | 88 | -1.0632681456 | -0.5319442016 | 0.000211 | | 89 | -1.0632684709 | -0.5319314673 | 0.000208 | | 90 | -1.0632687878 | -0.5319190418 | 0.000205 | | 91 | -1.0632690965 | -0.5319069170 | 0.000203 | | 92 | -1.0632693974 | -0.5318950846 | 0.000200 | | 93 | -1.0632696905 | -0.5318835369 | 0.000197 | | 94 | -1.0632699762 | -0.5318722662 | 0.000195 | | 95 | -1.0632702546 | -0.5318612652 | 0.000192 | | 96 | -1.0632705261 | -0.5318505267 | 0.000190 | | 97 | -1.0632707906 | -0.5318400438 | 0.000188 | | 98 | -1.0632710486 | -0.5318298099 | 0.000185 | | 99 | -1.0632713001 | -0.5318198184 | 0.000183 | | 100 | -1.0632715454 | -0.5318100629 | 0.000181 | | 101 | -1.0632717845 | -0.5318005375 | 0.000178 | | 102 | -1.0632720178 | -0.5317912362 | 0.000176 | | 103 | -1.0632722453 | -0.5317821531 | 0.000174 | | 104 | -1.0632724672 | -0.5317732828 | 0.000172 | | 105 | -1.0632726837 | -0.5317646197 | 0.000170 | | 106 | -1.0632728948 | -0.5317561587 | 0.000168 | | 107 | -1.0632731009 | -0.5317478946 | 0.000165 | | 108 | -1.0632733019 | -0.5317398224 | 0.000163 | | 109 | -1.0632734981 | -0.5317319374 | 0.000161 | | 110 | -1.0632736895 | -0.5317242347 | 0.000160 | | 111 | -1.0632738763 | -0.5317167100 | 0.000158 | | 112 | -1.0632740587 | -0.5317093587 | 0.000156 | | 113 | -1.0632742367 | -0.5317021765 | 0.000154 | | 114 | -1.0632744104 | -0.5316951593 | 0.000152 | | 115 | -1.0632745799 | -0.5316883030 | 0.000150 | | 116 | -1.0632747455 | -0.5316816036 | 0.000148 | | 117 | -1.0632749071 | -0.5316750573 | 0.000147 | | 118 | -1.0632750649 | -0.5316686604 | 0.000145 | | 119 | -1.0632752190 | -0.5316624091 | 0.000143 | | 120 | -1.0632753694 | -0.5316563001 | 0.000141 | | 121 | -1.0632755163 | -0.5316503298 | 0.000140 | | 122 | -1.0632756598 | -0.5316444948 | 0.000138 | | 123 | -1.0632757999 | -0.5316387920 | 0.000136 | | 124 | -1.0632759367 | -0.5316332181 | 0.000135 | | 125 | -1.0632760704 | -0.5316277701 | 0.000133 | | 126 | -1.0632762009 | -0.5316224449 | 0.000132 | | 127 | -1.0632763284 | -0.5316172396 | 0.000130 | | 128 | -1.0632764530 | -0.5316121514 | 0.000129 | | 129 | -1.0632765746 | -0.5316071774 | 0.000127 | | 130 | -1.0632766935 | -0.5316023151 | 0.000126 | | 131 | -1.0632768096 | -0.5315975617 | 0.000124 | | 132 | -1.0632769231 | -0.5315929146 | 0.000123 | | 133 | -1.0632770339 | -0.5315883714 | 0.000121 | | 134 | -1.0632771423 | -0.5315839296 | 0.000120 | | 135 | -1.0632772481 | -0.5315795869 | 0.000119 | | 136 | -1.0632773515 | -0.5315753409 | 0.000117 | | 137 | -1.0632774526 | -0.5315711894 | 0.000116 | | 138 | -1.0632775513 | -0.5315671302 | 0.000115 | | 139 | -1.0632776478 | -0.5315631612 | 0.000113 | | 140 | -1.0632777421 | -0.5315592801 | 0.000112 | | 141 | -1.0632778343 | -0.5315554851 | 0.000111 | | 142 | -1.0632779244 | -0.5315517741 | 0.000109 | | 143 | -1.0632780125 | -0.5315481452 | 0.000108 | | 144 | -1.0632780985 | -0.5315445964 | 0.000107 | | 145 | -1.0632781827 | -0.5315411261 | 0.000106 | | 146 | -1.0632782649 | -0.5315377322 | 0.000105 | | 147 | -1.0632783453 | -0.5315344132 | 0.000103 | | 148 | -1.0632784239 | -0.5315311673 | 0.000102 | | 149 | -1.0632785007 | -0.5315279927 | 0.000101 | | 150 | -1.0632785758 | -0.5315248880 | 0.000100 | | 151 | -1.0632786492 | -0.5315218515 | 0.000099 | | 152 | -1.0632787210 | -0.5315188816 | 0.000098 | | 153 | -1.0632787911 | -0.5315159768 | 0.000097 | | 154 | -1.0632788597 | -0.5315131358 | 0.000096 | | 155 | -1.0632789268 | -0.5315103569 | 0.000094 | | 156 | -1.0632789924 | -0.5315076388 | 0.000093 | | 157 | -1.0632790565 | -0.5315049802 | 0.000092 | | 158 | -1.0632791192 | -0.5315023797 | 0.000091 | | 159 | -1.0632791806 | -0.5314998360 | 0.000090 | | 160 | -1.0632792405 | -0.5314973478 | 0.000089 | | 161 | -1.0632792991 | -0.5314949139 | 0.000088 | | 162 | -1.0632793565 | -0.5314925330 | 0.000087 | | 163 | -1.0632794125 | -0.5314902040 | 0.000086 | | 164 | -1.0632794674 | -0.5314879257 | 0.000085 | | 165 | -1.0632795210 | -0.5314856970 | 0.000084 | | 166 | -1.0632795734 | -0.5314835167 | 0.000083 | | 167 | -1.0632796247 | -0.5314813838 | 0.000083 | | 168 | -1.0632796749 | -0.5314792973 | 0.000082 | | 169 | -1.0632797239 | -0.5314772560 | 0.000081 | | 170 | -1.0632797719 | -0.5314752590 | 0.000080 | | 171 | -1.0632798188 | -0.5314733054 | 0.000079 | | 172 | -1.0632798647 | -0.5314713941 | 0.000078 | | 173 | -1.0632799096 | -0.5314695242 | 0.000077 | | 174 | -1.0632799535 | -0.5314676947 | 0.000076 | | 175 | -1.0632799964 | -0.5314659049 | 0.000076 | | 176 | -1.0632800384 | -0.5314641538 | 0.000075 | | 177 | -1.0632800795 | -0.5314624406 | 0.000074 | | 178 | -1.0632801197 | -0.5314607644 | 0.000073 | | 179 | -1.0632801590 | -0.5314591244 | 0.000072 | | 180 | -1.0632801974 | -0.5314575198 | 0.000071 | | 181 | -1.0632802350 | -0.5314559498 | 0.000071 | | 182 | -1.0632802718 | -0.5314544138 | 0.000070 | | 183 | -1.0632803078 | -0.5314529108 | 0.000069 | | 184 | -1.0632803430 | -0.5314514403 | 0.000068 | | 185 | -1.0632803775 | -0.5314500014 | 0.000068 | | 186 | -1.0632804112 | -0.5314485936 | 0.000067 | | 187 | -1.0632804441 | -0.5314472161 | 0.000066 | | 188 | -1.0632804764 | -0.5314458682 | 0.000065 | | 189 | -1.0632805079 | -0.5314445493 | 0.000065 | | 190 | -1.0632805388 | -0.5314432588 | 0.000064 | | 191 | -1.0632805690 | -0.5314419961 | 0.000063 | | 192 | -1.0632805985 | -0.5314407605 | 0.000063 | | 193 | -1.0632806274 | -0.5314395515 | 0.000062 | | 194 | -1.0632806557 | -0.5314383684 | 0.000061 | | 195 | -1.0632806834 | -0.5314372107 | 0.000061 | | 196 | -1.0632807104 | -0.5314360779 | 0.000060 | | 197 | -1.0632807369 | -0.5314349695 | 0.000059 | | 198 | -1.0632807628 | -0.5314338848 | 0.000059 | | 199 | -1.0632807882 | -0.5314328233 | 0.000058 | | 200 | -1.0632808130 | -0.5314317847 | 0.000057 | | 201 | -1.0632808372 | -0.5314307683 | 0.000057 | | 202 | -1.0632808610 | -0.5314297737 | 0.000056 | | 203 | -1.0632808842 | -0.5314288004 | 0.000056 | | 204 | -1.0632809069 | -0.5314278479 | 0.000055 | | 205 | -1.0632809292 | -0.5314269159 | 0.000054 | | 206 | -1.0632809509 | -0.5314260038 | 0.000054 | | 207 | -1.0632809722 | -0.5314251112 | 0.000053 | | 208 | -1.0632809931 | -0.5314242378 | 0.000053 | | 209 | -1.0632810134 | -0.5314233830 | 0.000052 | | 210 | -1.0632810334 | -0.5314225465 | 0.000051 | | 211 | -1.0632810529 | -0.5314217279 | 0.000051 | | 212 | -1.0632810720 | -0.5314209268 | 0.000050 | | 213 | -1.0632810907 | -0.5314201429 | 0.000050 | | 214 | -1.0632811090 | -0.5314193757 | 0.000049 | | 215 | -1.0632811269 | -0.5314186249 | 0.000049 | | 216 | -1.0632811444 | -0.5314178901 | 0.000048 | | 217 | -1.0632811615 | -0.5314171710 | 0.000048 | | 218 | -1.0632811783 | -0.5314164673 | 0.000047 | | 219 | -1.0632811947 | -0.5314157786 | 0.000047 | | 220 | -1.0632812107 | -0.5314151046 | 0.000046 | | 221 | -1.0632812265 | -0.5314144450 | 0.000046 | | 222 | -1.0632812418 | -0.5314137995 | 0.000045 | | 223 | -1.0632812569 | -0.5314131678 | 0.000045 | | 224 | -1.0632812716 | -0.5314125495 | 0.000044 | | 225 | -1.0632812860 | -0.5314119444 | 0.000044 | | 226 | -1.0632813001 | -0.5314113522 | 0.000043 | | 227 | -1.0632813139 | -0.5314107727 | 0.000043 | | 228 | -1.0632813274 | -0.5314102055 | 0.000042 | | 229 | -1.0632813406 | -0.5314096504 | 0.000042 | | 230 | -1.0632813536 | -0.5314091072 | 0.000041 | | 231 | -1.0632813662 | -0.5314085755 | 0.000041 | | 232 | -1.0632813786 | -0.5314080551 | 0.000041 | | 233 | -1.0632813907 | -0.5314075458 | 0.000040 | | 234 | -1.0632814026 | -0.5314070474 | 0.000040 | | 235 | -1.0632814142 | -0.5314065596 | 0.000039 | | 236 | -1.0632814255 | -0.5314060822 | 0.000039 | | 237 | -1.0632814367 | -0.5314056149 | 0.000038 | | 238 | -1.0632814475 | -0.5314051576 | 0.000038 | | 239 | -1.0632814582 | -0.5314047101 | 0.000038 | | 240 | -1.0632814686 | -0.5314042720 | 0.000037 | | 241 | -1.0632814788 | -0.5314038433 | 0.000037 | | 242 | -1.0632814888 | -0.5314034237 | 0.000036 | | 243 | -1.0632814985 | -0.5314030131 | 0.000036 | | 244 | -1.0632815081 | -0.5314026112 | 0.000036 | | 245 | -1.0632815174 | -0.5314022178 | 0.000035 | | 246 | -1.0632815266 | -0.5314018328 | 0.000035 | | 247 | -1.0632815356 | -0.5314014560 | 0.000035 | | 248 | -1.0632815443 | -0.5314010872 | 0.000034 | | 249 | -1.0632815529 | -0.5314007262 | 0.000034 | | 250 | -1.0632815613 | -0.5314003729 | 0.000033 | | 251 | -1.0632815695 | -0.5314000272 | 0.000033 | | 252 | -1.0632815776 | -0.5313996888 | 0.000033 | | 253 | -1.0632815854 | -0.5313993575 | 0.000032 | | 254 | -1.0632815932 | -0.5313990333 | 0.000032 | | 255 | -1.0632816007 | -0.5313987161 | 0.000032 | | 256 | -1.0632816081 | -0.5313984055 | 0.000031 | | 257 | -1.0632816153 | -0.5313981016 | 0.000031 | | 258 | -1.0632816224 | -0.5313978041 | 0.000031 | | 259 | -1.0632816293 | -0.5313975129 | 0.000030 | | 260 | -1.0632816361 | -0.5313972279 | 0.000030 | | 261 | -1.0632816427 | -0.5313969490 | 0.000030 | | 262 | -1.0632816492 | -0.5313966760 | 0.000029 | | 263 | -1.0632816555 | -0.5313964088 | 0.000029 | | 264 | 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-1.0632819482 | -0.5313840783 | 0.000000 | | 655 | -1.0632819482 | -0.5313840783 | 0.000000 | | 656 | -1.0632819482 | -0.5313840782 | 0.000000 | | 657 | -1.0632819482 | -0.5313840781 | 0.000000 | | 658 | -1.0632819482 | -0.5313840781 | 0.000000 | | 659 | -1.0632819482 | -0.5313840780 | 0.000000 | | 660 | -1.0632819482 | -0.5313840780 | 0.000000 | | 661 | -1.0632819482 | -0.5313840779 | 0.000000 | | 662 | -1.0632819482 | -0.5313840779 | 0.000000 | | 663 | -1.0632819482 | -0.5313840778 | 0.000000 | | 664 | -1.0632819482 | -0.5313840778 | 0.000000 | | 665 | -1.0632819482 | -0.5313840777 | 0.000000 | | 666 | -1.0632819482 | -0.5313840777 | 0.000000 | | 667 | -1.0632819482 | -0.5313840776 | 0.000000 | | 668 | -1.0632819482 | -0.5313840776 | 0.000000 | | 669 | -1.0632819482 | -0.5313840775 | 0.000000 | | 670 | -1.0632819482 | -0.5313840775 | 0.000000 | | 671 | -1.0632819482 | -0.5313840774 | 0.000000 | | 672 | -1.0632819483 | -0.5313840774 | 0.000000 | | 673 | -1.0632819483 | -0.5313840774 | 0.000000 | | 674 | -1.0632819483 | -0.5313840773 | 0.000000 | | 675 | -1.0632819483 | -0.5313840773 | 0.000000 | | 676 | -1.0632819483 | -0.5313840772 | 0.000000 | | 677 | -1.0632819483 | -0.5313840772 | 0.000000 | | 678 | -1.0632819483 | -0.5313840772 | 0.000000 | | 679 | -1.0632819483 | -0.5313840771 | 0.000000 | | 680 | -1.0632819483 | -0.5313840771 | 0.000000 | | 681 | -1.0632819483 | -0.5313840771 | 0.000000 | | 682 | -1.0632819483 | -0.5313840770 | 0.000000 | | 683 | -1.0632819483 | -0.5313840770 | 0.000000 | | 684 | -1.0632819483 | -0.5313840770 | 0.000000 | | 685 | -1.0632819483 | -0.5313840769 | 0.000000 | | 686 | -1.0632819483 | -0.5313840769 | 0.000000 | | 687 | -1.0632819483 | -0.5313840769 | 0.000000 | | 688 | -1.0632819483 | -0.5313840768 | 0.000000 | | 689 | -1.0632819483 | -0.5313840768 | 0.000000 | | 690 | -1.0632819483 | -0.5313840768 | 0.000000 | | 691 | -1.0632819483 | -0.5313840767 | 0.000000 | | 692 | -1.0632819483 | -0.5313840767 | 0.000000 | | 693 | -1.0632819483 | -0.5313840767 | 0.000000 | | 694 | -1.0632819483 | -0.5313840767 | 0.000000 | | 695 | -1.0632819483 | -0.5313840766 | 0.000000 | | 696 | -1.0632819483 | -0.5313840766 | 0.000000 | | 697 | -1.0632819483 | -0.5313840766 | 0.000000 | | 698 | -1.0632819483 | -0.5313840766 | 0.000000 | | 699 | -1.0632819483 | -0.5313840765 | 0.000000 | | 700 | -1.0632819483 | -0.5313840765 | 0.000000 | | 701 | -1.0632819483 | -0.5313840765 | 0.000000 | | 702 | -1.0632819483 | -0.5313840765 | 0.000000 | | 703 | -1.0632819483 | -0.5313840765 | 0.000000 | | 704 | -1.0632819483 | -0.5313840764 | 0.000000 | | 705 | -1.0632819483 | -0.5313840764 | 0.000000 | | 706 | -1.0632819483 | -0.5313840764 | 0.000000 | | 707 | -1.0632819483 | -0.5313840764 | 0.000000 | | 708 | -1.0632819483 | -0.5313840763 | 0.000000 | | 709 | -1.0632819483 | -0.5313840763 | 0.000000 | | 710 | -1.0632819483 | -0.5313840763 | 0.000000 | | 711 | -1.0632819483 | -0.5313840763 | 0.000000 | | 712 | -1.0632819483 | -0.5313840763 | 0.000000 | | 713 | -1.0632819483 | -0.5313840763 | 0.000000 | | 714 | -1.0632819483 | -0.5313840762 | 0.000000 | | 715 | -1.0632819483 | -0.5313840762 | 0.000000 | | 716 | -1.0632819483 | -0.5313840762 | 0.000000 | | 717 | -1.0632819483 | -0.5313840762 | 0.000000 | | 718 | -1.0632819483 | -0.5313840762 | 0.000000 | | 719 | -1.0632819483 | -0.5313840762 | 0.000000 | | 720 | -1.0632819483 | -0.5313840761 | 0.000000 | | 721 | -1.0632819483 | -0.5313840761 | 0.000000 | | 722 | -1.0632819483 | -0.5313840761 | 0.000000 | | 723 | -1.0632819483 | -0.5313840761 | 0.000000 | | 724 | -1.0632819483 | -0.5313840761 | 0.000000 | | 725 | -1.0632819483 | -0.5313840761 | 0.000000 | | 726 | -1.0632819483 | -0.5313840761 | 0.000000 | | 727 | -1.0632819483 | -0.5313840760 | 0.000000 | | 728 | -1.0632819483 | -0.5313840760 | 0.000000 | | 729 | -1.0632819483 | -0.5313840760 | 0.000000 | | 730 | -1.0632819483 | -0.5313840760 | 0.000000 | | 731 | -1.0632819483 | -0.5313840760 | 0.000000 | | 732 | -1.0632819483 | -0.5313840760 | 0.000000 | | 733 | -1.0632819483 | -0.5313840760 | 0.000000 | | 734 | -1.0632819483 | -0.5313840760 | 0.000000 | | 735 | -1.0632819483 | -0.5313840760 | 0.000000 | | 736 | -1.0632819483 | -0.5313840759 | 0.000000 | | 737 | -1.0632819483 | -0.5313840759 | 0.000000 | | 738 | -1.0632819483 | -0.5313840759 | 0.000000 | | 739 | -1.0632819483 | -0.5313840759 | 0.000000 | | 740 | -1.0632819483 | -0.5313840759 | 0.000000 | | 741 | -1.0632819483 | -0.5313840759 | 0.000000 | | 742 | -1.0632819483 | -0.5313840759 | 0.000000 | | 743 | -1.0632819483 | -0.5313840759 | 0.000000 | | 744 | -1.0632819483 | -0.5313840759 | 0.000000 | | 745 | -1.0632819483 | -0.5313840759 | 0.000000 | | 746 | -1.0632819483 | -0.5313840758 | 0.000000 | | 747 | -1.0632819483 | -0.5313840758 | 0.000000 | | 748 | -1.0632819483 | -0.5313840758 | 0.000000 | | 749 | -1.0632819483 | -0.5313840758 | 0.000000 | | 750 | -1.0632819483 | -0.5313840758 | 0.000000 | | 751 | -1.0632819483 | -0.5313840758 | 0.000000 | | 752 | -1.0632819483 | -0.5313840758 | 0.000000 | | 753 | -1.0632819483 | -0.5313840758 | 0.000000 | | 754 | -1.0632819483 | -0.5313840758 | 0.000000 | | 755 | -1.0632819483 | -0.5313840758 | 0.000000 | | 756 | -1.0632819483 | -0.5313840758 | 0.000000 | | 757 | -1.0632819483 | -0.5313840758 | 0.000000 | | 758 | -1.0632819483 | -0.5313840758 | 0.000000 | | 759 | -1.0632819483 | -0.5313840758 | 0.000000 | | 760 | -1.0632819483 | -0.5313840757 | 0.000000 | | 761 | -1.0632819483 | -0.5313840757 | 0.000000 | | 762 | -1.0632819483 | -0.5313840757 | 0.000000 | | 763 | -1.0632819483 | -0.5313840757 | 0.000000 | | 764 | -1.0632819483 | -0.5313840757 | 0.000000 | | 765 | -1.0632819483 | -0.5313840757 | 0.000000 | | 766 | -1.0632819483 | -0.5313840757 | 0.000000 | | 767 | -1.0632819483 | -0.5313840757 | 0.000000 | | 768 | -1.0632819483 | -0.5313840757 | 0.000000 | | 769 | -1.0632819483 | -0.5313840757 | 0.000000 | | 770 | -1.0632819483 | -0.5313840757 | 0.000000 | | 771 | -1.0632819483 | -0.5313840757 | 0.000000 | | 772 | -1.0632819483 | -0.5313840757 | 0.000000 | | 773 | -1.0632819483 | -0.5313840757 | 0.000000 | | 774 | -1.0632819483 | -0.5313840757 | 0.000000 | | 775 | -1.0632819483 | -0.5313840757 | 0.000000 | | 776 | -1.0632819483 | -0.5313840757 | 0.000000 | | 777 | -1.0632819483 | -0.5313840757 | 0.000000 | | 778 | -1.0632819483 | -0.5313840756 | 0.000000 | | 779 | -1.0632819483 | -0.5313840756 | 0.000000 | | 780 | -1.0632819483 | -0.5313840756 | 0.000000 | | 781 | -1.0632819483 | -0.5313840756 | 0.000000 | | 782 | -1.0632819483 | -0.5313840756 | 0.000000 | | 783 | -1.0632819483 | -0.5313840756 | 0.000000 | | 784 | -1.0632819483 | -0.5313840756 | 0.000000 | | 785 | -1.0632819483 | -0.5313840756 | 0.000000 | | 786 | -1.0632819483 | -0.5313840756 | 0.000000 | | 787 | -1.0632819483 | -0.5313840756 | 0.000000 | | 788 | -1.0632819483 | -0.5313840756 | 0.000000 | | 789 | -1.0632819483 | -0.5313840756 | 0.000000 | | 790 | -1.0632819483 | -0.5313840756 | 0.000000 | | 791 | -1.0632819483 | -0.5313840756 | 0.000000 | | 792 | -1.0632819483 | -0.5313840756 | 0.000000 | | 793 | -1.0632819483 | -0.5313840756 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0356470325 au One-electron a energy: -1.0178235162 au One-electron b energy: -1.0178235162 au Kinetic energy: 0.8213271488 au Kinetic a energy: 0.4106635744 au Kinetic b energy: 0.4106635744 au Potential energy: -2.8569741813 au Potential a energy: -1.4284870907 au Potential b energy: -1.4284870907 au ------------------------------------------------- Two-electron energy: 0.5313840753 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5313840753 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.0627681509 au Hartree aa energy: 0.2656920378 au Hartree ab energy: 0.5313840753 au Hartree bb energy: 0.2656920378 au Exchange energy: -0.5313840756 au Exchange a energy: -0.2656920378 au Exchange b energy: -0.2656920378 au ------------------------------------------------- Electronic energy: -1.5042629572 au Nuclear repulsion: 0.4409810089 au UHF energy: -1.0632819483 au ------------------------------------------------- UHF HOMO a energy: -13.236691 eV UHF LUMO a energy: 2.111540 eV UHF HOMOa-LUMOa gap: 15.348232 eV ------------------------------------------------- UHF HOMO b energy: -13.236691 eV UHF LUMO b energy: 2.111540 eV UHF HOMOb-LUMOb gap : 15.348232 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 0.67308741 -0.55127115 -0.10429000 0.19947726 0.00000000 2 -0.02625076 -0.03883528 -0.20063694 -0.25396427 0.00000000 3 -0.06205492 0.48430070 1.76853567 1.99983672 0.00000000 4 -0.03575809 -1.31381751 -1.14614615 -2.49707877 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.47246428 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03310161 7 0.00635093 -0.02585392 0.03487860 -0.13620962 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -1.70187510 9 0.00000000 0.00000000 0.00000000 0.00000000 0.11923611 10 -0.00736488 0.11430823 -0.11368222 0.49079863 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.88272484 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06184512 13 0.02727750 -0.02351644 0.04788447 -0.35415382 0.00000000 14 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00496331 17 0.00101169 -0.00465298 -0.01688032 -0.01340697 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034774 19 0.00175799 -0.00458958 -0.01572397 -0.01356889 0.00000000 20 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01219589 23 -0.00013636 -0.05236893 -0.20462535 -0.20259094 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00085446 25 0.00475528 -0.05962582 -0.18772839 -0.24367944 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.68565132 27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02148317 28 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.30663259 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.31331641 32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04803784 33 0.00277395 -0.01828325 0.01871316 -0.08634475 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02195145 35 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0.00000000 0.39757873 1.34363270 -0.04781746 0.97965567 14 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.02570453 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 -0.06004441 0.15955067 -3.53158214 -3.74192389 18 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 -0.75288208 0.86513205 -3.57648650 -3.50194653 20 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.06047508 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.20805726 0.15995495 -3.27255180 -3.65260876 24 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 0.86863594 2.97449581 -3.35209233 -3.33533762 26 3.62457078 0.00000000 0.00000000 0.00000000 0.00000000 27 0.00762340 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178 29 1.62095733 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 1.80537102 0.00000000 0.00000000 0.00000000 0.00000000 32 0.01704644 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.42847428 -0.74129627 0.17319077 0.45585178 34 0.00849070 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 1.70553248 0.69952394 0.07242697 1.68352437 36 0.00000000 6.83098333 0.16038620 -54.67834740 58.57612204 37 0.00000000 -1.86244422 -0.26633476 26.72203893 -27.89365903 38 0.00000000 -4.29793847 -0.74927069 31.95876736 -35.92897965 39 0.00000000 -1.84174286 -0.33219369 15.50338822 -16.25449599 40 -1.03546427 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00486981 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -0.08433138 -1.55037854 -0.11455584 0.65099235 43 6.65872907 0.00000000 0.00000000 0.00000000 0.00000000 44 0.03131616 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 2.52385913 4.21916863 0.28047126 -2.70160586 46 -0.60077658 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.00282547 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.39757948 1.34363281 0.04781763 0.97965565 49 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.02570436 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.06004534 -0.15955075 -3.53158149 3.74192450 53 0.00012089 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.75288298 -0.86513228 -3.57648590 3.50194713 55 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.06047529 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.20805835 -0.15995485 -3.27255117 3.65260931 59 0.00028442 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.86863934 -2.97449557 -3.35209177 3.33533820 61 -3.62459884 0.00000000 0.00000000 0.00000000 0.00000000 62 -0.00762346 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181 64 -1.62096988 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -1.80538315 0.00000000 0.00000000 0.00000000 0.00000000 67 -0.01704657 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.42847388 -0.74129571 -0.17319069 0.45585181 69 -0.00849076 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.70553270 0.69952510 -0.07242667 1.68352437 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.48643944 2 0.07759768 3 0.23447388 4 0.36720435 5 0.43687274 6 0.43687274 7 0.65655834 8 0.69347713 9 0.69347713 10 0.99782264 11 1.13811589 12 1.24449794 13 1.72307488 14 1.72307488 15 1.80376024 16 1.92671386 17 1.92671386 18 2.03363956 19 2.03363956 20 2.13698804 21 2.13698804 22 2.33809331 23 2.33809331 24 2.41033418 25 2.87231922 26 2.99176209 27 2.99176209 28 3.13531442 29 3.15548505 30 4.20699509 31 4.38868739 32 4.42345967 33 4.42345967 34 4.58054066 35 4.58054066 36 5.24949412 37 5.63090800 38 5.63090800 39 5.89875056 40 5.89875056 41 5.94378396 42 5.94378396 43 6.21695665 44 6.21695665 45 6.84579401 46 6.90617385 47 6.90617385 48 8.10312719 49 8.10312719 50 8.26355427 51 8.26355427 52 8.38463303 53 8.38463303 54 8.42764802 55 8.42764802 56 8.49153917 57 8.49153917 58 8.64871291 59 9.06512792 60 9.52406083 61 9.66782665 62 9.67820919 63 9.67820919 64 9.76209128 65 9.85506199 66 9.85506199 67 10.31228986 68 11.62039823 69 22.67523597 70 24.98456059 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.48643944 2 0.07759768 3 0.23447388 4 0.36720435 5 0.43687274 6 0.43687274 7 0.65655834 8 0.69347713 9 0.69347713 10 0.99782264 11 1.13811589 12 1.24449794 13 1.72307488 14 1.72307488 15 1.80376024 16 1.92671386 17 1.92671386 18 2.03363956 19 2.03363956 20 2.13698804 21 2.13698804 22 2.33809331 23 2.33809331 24 2.41033418 25 2.87231922 26 2.99176209 27 2.99176209 28 3.13531442 29 3.15548505 30 4.20699509 31 4.38868739 32 4.42345967 33 4.42345967 34 4.58054066 35 4.58054066 36 5.24949412 37 5.63090800 38 5.63090800 39 5.89875056 40 5.89875056 41 5.94378396 42 5.94378396 43 6.21695665 44 6.21695665 45 6.84579401 46 6.90617385 47 6.90617385 48 8.10312719 49 8.10312719 50 8.26355427 51 8.26355427 52 8.38463303 53 8.38463303 54 8.42764802 55 8.42764802 56 8.49153917 57 8.49153917 58 8.64871291 59 9.06512792 60 9.52406083 61 9.66782665 62 9.67820919 63 9.67820919 64 9.76209128 65 9.85506199 66 9.85506199 67 10.31228986 68 11.62039823 69 22.67523597 70 24.98456059 Total CPU time for UHF = 68.636 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.879 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 | 0.564037 | 15.348232 | | 2 | 0.651054 | 17.716071 | | 3 | 0.720913 | 19.617051 | | 4 | 0.782659 | 21.297249 | | 5 | 0.853644 | 23.228831 | | 6 | 0.923312 | 25.124604 | | 7 | 0.923312 | 25.124604 | | 8 | 0.996334 | 27.111635 | | 9 | 1.026638 | 27.936255 | | 10 | 1.026638 | 27.936255 | | 11 | 1.142998 | 31.102554 | | 12 | 1.179917 | 32.107165 | | 13 | 1.179917 | 32.107165 | | 14 | 1.205698 | 32.808705 | | 15 | 1.222094 | 33.254876 | | 16 | 1.222094 | 33.254876 | | 17 | 1.484262 | 40.388828 | | 18 | 1.524885 | 41.494237 | | 19 | 1.624555 | 44.206402 | | 20 | 1.716346 | 46.704158 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -13.236691 -13.236691| -0.708934 -0.708934| 0.950907 0.950907| -13.910822 -13.910822| | 2| 2.111540 2.111540| -0.441522 -0.441522| 0.977060 0.977060| 1.680146 1.680146| | 3| 6.380359 6.380359| -0.358400 -0.358400| 0.988578 0.988578| 6.026053 6.026053| | 4| 9.992139 9.992139| -0.818706 -0.818706| 0.964043 0.964043| 9.202871 9.202871| | 5| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223| | 6| 11.887913 11.887913| -0.687367 -0.687367| 0.978647 0.978647| 11.215223 11.215223| | 7| 17.865862 17.865862| -1.781177 -1.781177| 0.677211 0.677211| 16.659630 16.659630| | 8| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299| | 9| 18.870474 18.870474| -0.962361 -0.962361| 0.949929 0.949929| 17.956299 17.956299| | 10| 27.152137 27.152137| -1.160017 -1.160017| 0.883436 0.883436| 26.127337 26.127337| | 11| 30.969711 30.969711| -1.329756 -1.329756| 0.758779 0.758779| 29.960720 29.960720| | 12| 33.864514 33.864514| 2.441926 2.441926| 0.102813 0.102813| 34.115576 34.115576| | 13| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036| | 14| 46.887256 46.887256| -0.874938 -0.874938| 0.683729 0.683729| 46.289036 46.289036| | 15| 49.082816 49.082816| -1.639359 -1.639359| 0.736279 0.736279| 47.875791 47.875791| | 16| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390| | 17| 52.428555 52.428555| 1.642835 1.642835| 0.114336 0.114336| 52.616390 52.616390| | 18| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354| | 19| 55.338151 55.338151| -1.113934 -1.113934| 0.288884 0.288884| 55.016354 55.016354| | 20| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418| | 21| 58.150407 58.150407| -1.299196 -1.299196| 0.628842 0.628842| 57.333418 57.333418| | 22| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822| | 23| 63.622760 63.622760| -1.893963 -1.893963| 0.852148 0.852148| 62.008822 62.008822| | 24| 65.588534 65.588534| -5.529700 -5.529700| 0.243609 0.243609| 64.241451 64.241451| | 25| 78.159787 78.159787| -0.314956 -0.314956| 0.287605 0.287605| 78.069204 78.069204| | 26| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523| | 27| 81.409993 81.409993| -3.067374 -3.067374| 0.469610 0.469610| 79.969523 79.969523| | 28| 85.316251 85.316251| 0.604564 0.604564| 0.403558 0.403558| 85.560228 85.560228| | 29| 85.865122 85.865122| 0.542178 0.542178| 0.480195 0.480195| 86.125473 86.125473| | 30| 114.478167 114.478167| 1.898912 1.898912| 0.462831 0.462831| 115.357042 115.357042| | 31| 119.422267 119.422267| -2.067460 -2.067460| 0.181449 0.181449| 119.047129 119.047129| | 32| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591| | 33| 120.368469 120.368469| -0.838134 -0.838134| 0.671585 0.671585| 119.805591 119.805591| | 34| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227| | 35| 124.642860 124.642860| -1.850208 -1.850208| 0.654863 0.654863| 123.431227 123.431227| | 36| 142.846011 142.846011| -3.248708 -3.248708| 0.408501 0.408501| 141.518911 141.518911| | 37| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544| | 38| 153.224811 153.224811| 0.963232 0.963232| 0.182441 0.182441| 153.400544 153.400544| | 39| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197| | 40| 160.513179 160.513179| -0.855326 -0.855326| 0.669898 0.669898| 159.940197 159.940197| | 41| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025| | 42| 161.738600 161.738600| -1.186996 -1.186996| 0.890125 0.890125| 160.682025 160.682025| | 43| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917| | 44| 169.172007 169.172007| -2.100173 -2.100173| 0.881875 0.881875| 167.319917 167.319917| | 45| 186.283543 186.283543| 1.316039 1.316039| 0.172601 0.172601| 186.510693 186.510693| | 46| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745| | 47| 187.926562 187.926562| 1.431273 1.431273| 0.398375 0.398375| 188.496745 188.496745| | 48| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486| | 49| 220.497322 220.497322| -2.547885 -2.547885| 0.132202 0.132202| 220.160486 220.160486| | 50| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891| | 51| 224.862765 224.862765| -3.695548 -3.695548| 0.779011 0.779011| 221.983891 221.983891| | 52| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646| | 53| 228.157486 228.157486| -2.217446 -2.217446| 0.716067 0.716067| 226.569646 226.569646| | 54| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771| | 55| 229.327983 229.327983| -0.565137 -0.565137| 0.911660 0.911660| 228.812771 228.812771| | 56| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604| | 57| 231.066550 231.066550| -3.134130 -3.134130| 0.840727 0.840727| 228.431604 228.431604| | 58| 235.343466 235.343466| -4.294316 -4.294316| 0.111664 0.111664| 234.863944 234.863944| | 59| 246.674695 246.674695| -3.097556 -3.097556| 0.816966 0.816966| 244.144096 244.144096| | 60| 259.162896 259.162896| -2.694816 -2.694816| 0.267129 0.267129| 258.443032 258.443032| | 61| 263.074963 263.074963| -3.560411 -3.560411| 0.297302 0.297302| 262.016446 262.016446| | 62| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684| | 63| 263.357486 263.357486| -2.445656 -2.445656| 0.861447 0.861447| 261.250684 261.250684| | 64| 265.640034 265.640034| -3.540365 -3.540365| 0.265221 0.265221| 264.701056 264.701056| | 65| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008| | 66| 268.169896 268.169896| -3.122710 -3.122710| 0.847625 0.847625| 265.523008 265.523008| | 67| 280.611700 280.611700| -13.989957 -13.989957| 0.024693 0.024693| 280.266249 280.266249| | 68| 316.207142 316.207142| 5.046025 5.046025| 0.166202 0.166202| 317.045804 317.045804| | 69| 617.024599 617.024599| -1.047852 -1.047852| 0.967792 0.967792| 616.010496 616.010496| | 70| 679.864523 679.864523| 0.315406 0.315406| 0.898516 0.898516| 680.147920 680.147920| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.910822 eV UG0W0 LUMO energy: 1.680146 eV UG0W0 HOMO-LUMO gap : 15.590968 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.122268 au RPA@UG0W0 correlation energy: -0.058986 au GM@UG0W0 total energy : -1.171400 au GM@UG0W0 correlation energy: -0.108118 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.192413 | 5.235828 | | 2 | 0.385035 | 10.477329 | | 3 | 0.445854 | 12.132310 | | 4 | 0.528179 | 14.372488 | | 5 | 0.538652 | 14.657456 | | 6 | 0.538652 | 14.657456 | | 7 | 0.546480 | 14.870477 | | 8 | 0.655595 | 17.839636 | | 9 | 0.657993 | 17.904911 | | 10 | 0.657993 | 17.904911 | | 11 | 0.767443 | 20.883177 | | 12 | 0.823474 | 22.407874 | | 13 | 0.823474 | 22.407874 | | 14 | 0.837000 | 22.775923 | | 15 | 0.870455 | 23.686293 | | 16 | 0.870455 | 23.686293 | | 17 | 1.139015 | 30.994181 | | 18 | 1.180311 | 32.117887 | | 19 | 1.226692 | 33.379989 | | 20 | 1.318697 | 35.883583 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.758060 3.090774 0.793370 3 0.000000 -0.000000 0.000009 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 0.000000 0.000000 -0.685801 0.470323 0.205561 9 -1.280438 0.463688 -0.000000 1.854528 0.813511 10 -0.463688 -1.280438 -0.000000 1.854528 0.813511 11 0.000000 -0.000000 0.000021 0.000000 0.000000 12 -0.000011 0.000003 0.000000 0.000000 0.000000 13 0.000003 0.000011 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 0.036401 0.001325 0.001043 19 -0.000000 0.000000 0.000004 0.000000 0.000000 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.235828 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.662716 1A -> 4A = 0.242707 1B -> 2B = -0.662716 1B -> 4B = -0.242707 ------------------------------------------------------------- Excitation n. 2: 10.477329 eV f = 0.7934 = 0.0000 ------------------------------------------------------------- 1A -> 2A = -0.703841 1B -> 2B = 0.703841 ------------------------------------------------------------- Excitation n. 3: 12.132310 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.702004 1B -> 3B = -0.702004 ------------------------------------------------------------- Excitation n. 4: 14.372488 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706912 1B -> 3B = -0.706912 ------------------------------------------------------------- Excitation n. 5: 14.657456 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.665089 1A -> 6A = -0.236521 1B -> 5B = 0.661261 1B -> 6B = 0.247021 ------------------------------------------------------------- Excitation n. 6: 14.657456 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.236521 1A -> 6A = 0.665089 1B -> 5B = 0.247021 1B -> 6B = -0.661261 ------------------------------------------------------------- Excitation n. 7: 14.870477 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.246230 1A -> 4A = -0.658015 1B -> 2B = -0.246230 1B -> 4B = 0.658015 ------------------------------------------------------------- Excitation n. 8: 17.839636 eV f = 0.2056 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.704485 1B -> 4B = 0.704485 ------------------------------------------------------------- Excitation n. 9: 17.904911 eV f = 0.8135 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.680041 1A -> 6A = -0.193705 1B -> 5B = -0.676889 1B -> 6B = -0.204448 ------------------------------------------------------------- Excitation n. 10: 17.904911 eV f = 0.8135 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.193705 1A -> 6A = 0.680041 1B -> 5B = -0.204448 1B -> 6B = 0.676889 ------------------------------------------------------------- Excitation n. 11: 20.883177 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.702712 1B -> 7B = 0.702712 ------------------------------------------------------------- Excitation n. 12: 22.407874 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.702723 1B -> 8B = -0.510986 1B -> 9B = 0.487550 ------------------------------------------------------------- Excitation n. 13: 22.407874 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = -0.702723 1B -> 8B = -0.487550 1B -> 9B = -0.510986 ------------------------------------------------------------- Excitation n. 14: 22.775923 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.705765 1B -> 7B = 0.705765 ------------------------------------------------------------- Excitation n. 15: 23.686293 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.687422 1A -> 9A = 0.165126 1B -> 8B = 0.322014 1B -> 9B = -0.629383 ------------------------------------------------------------- Excitation n. 16: 23.686293 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.165126 1A -> 9A = -0.687422 1B -> 8B = 0.629383 1B -> 9B = 0.322014 ------------------------------------------------------------- Excitation n. 17: 30.994181 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = -0.702272 1B -> 10B = 0.702272 ------------------------------------------------------------- Excitation n. 18: 32.117887 eV f = 0.0010 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.705156 1B -> 10B = 0.705156 ------------------------------------------------------------- Excitation n. 19: 33.379989 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.702639 1B -> 11B = 0.702639 ------------------------------------------------------------- Excitation n. 20: 35.883583 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.705916 1B -> 11B = 0.705916 Thomas-Reiche-Kuhn sum rule = 2.626997 ------------------------------------------------------------------------------- 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 = -1.0632819483 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.539 seconds Total CPU time for QuAcK = 86.234 seconds