210 significant shell pairs computed in 0.000103 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.846640 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 2.3621576568 ------------------ Nuclear repulsion energy = 0.4233417685 ------------------ 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 = 1.220 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0120304835 | -0.6119092088 | 1.000000 | | 2 | -1.0516120717 | -0.5454336114 | 0.013721 | | 3 | -1.0533551260 | -0.5315482773 | 0.003319 | | 4 | -1.0534488694 | -0.5286514659 | 0.001157 | | 5 | -1.0534584823 | -0.5281212884 | 0.000812 | | 6 | -1.0534631140 | -0.5281221953 | 0.000755 | | 7 | -1.0534673549 | -0.5282477585 | 0.000740 | | 8 | -1.0534714919 | -0.5284037851 | 0.000736 | | 9 | -1.0534755403 | -0.5285674556 | 0.000729 | | 10 | -1.0534794973 | -0.5287329645 | 0.000721 | | 11 | -1.0534833593 | -0.5288987051 | 0.000712 | | 12 | -1.0534871232 | -0.5290641368 | 0.000703 | | 13 | -1.0534907860 | -0.5292289972 | 0.000693 | | 14 | -1.0534943451 | -0.5293930997 | 0.000683 | | 15 | -1.0534977984 | -0.5295562807 | 0.000672 | | 16 | -1.0535011443 | -0.5297183858 | 0.000662 | | 17 | -1.0535043813 | -0.5298792661 | 0.000650 | | 18 | -1.0535075085 | -0.5300387781 | 0.000639 | | 19 | -1.0535105253 | -0.5301967836 | 0.000627 | | 20 | -1.0535134316 | -0.5303531501 | 0.000616 | | 21 | -1.0535162274 | -0.5305077509 | 0.000604 | | 22 | -1.0535189134 | -0.5306604658 | 0.000591 | | 23 | -1.0535214902 | -0.5308111814 | 0.000579 | | 24 | -1.0535239590 | -0.5309597910 | 0.000567 | | 25 | -1.0535263213 | -0.5311061951 | 0.000554 | | 26 | -1.0535285785 | -0.5312503014 | 0.000541 | | 27 | -1.0535307328 | -0.5313920250 | 0.000529 | | 28 | -1.0535327860 | -0.5315312885 | 0.000516 | | 29 | -1.0535347407 | -0.5316680221 | 0.000503 | | 30 | -1.0535365992 | -0.5318021631 | 0.000491 | | 31 | -1.0535383641 | -0.5319336565 | 0.000478 | | 32 | -1.0535400382 | -0.5320624544 | 0.000465 | | 33 | -1.0535416244 | -0.5321885162 | 0.000453 | | 34 | -1.0535431256 | -0.5323118084 | 0.000440 | | 35 | -1.0535445448 | -0.5324323040 | 0.000428 | | 36 | -1.0535458850 | -0.5325499828 | 0.000416 | | 37 | -1.0535471493 | -0.5326648310 | 0.000404 | | 38 | -1.0535483407 | -0.5327768409 | 0.000392 | | 39 | -1.0535494625 | -0.5328860106 | 0.000380 | | 40 | -1.0535505175 | -0.5329923436 | 0.000369 | | 41 | -1.0535515089 | -0.5330958489 | 0.000357 | | 42 | -1.0535524396 | -0.5331965403 | 0.000346 | | 43 | -1.0535533125 | -0.5332944363 | 0.000335 | | 44 | -1.0535541306 | -0.5333895598 | 0.000324 | | 45 | -1.0535548966 | -0.5334819376 | 0.000314 | | 46 | -1.0535556132 | -0.5335716002 | 0.000303 | | 47 | -1.0535562831 | -0.5336585816 | 0.000293 | | 48 | -1.0535569089 | -0.5337429189 | 0.000283 | | 49 | -1.0535574930 | -0.5338246520 | 0.000274 | | 50 | -1.0535580379 | -0.5339038233 | 0.000264 | | 51 | -1.0535585457 | -0.5339804774 | 0.000255 | | 52 | -1.0535590187 | -0.5340546610 | 0.000246 | | 53 | -1.0535594589 | -0.5341264225 | 0.000238 | | 54 | -1.0535598685 | -0.5341958117 | 0.000229 | | 55 | -1.0535602492 | -0.5342628798 | 0.000221 | | 56 | -1.0535606030 | -0.5343276790 | 0.000213 | | 57 | -1.0535609314 | -0.5343902621 | 0.000205 | | 58 | -1.0535612363 | -0.5344506829 | 0.000197 | | 59 | -1.0535615190 | -0.5345089954 | 0.000190 | | 60 | -1.0535617812 | -0.5345652540 | 0.000183 | | 61 | -1.0535620241 | -0.5346195130 | 0.000176 | | 62 | -1.0535622490 | -0.5346718270 | 0.000170 | | 63 | -1.0535624573 | -0.5347222502 | 0.000163 | | 64 | -1.0535626499 | -0.5347708367 | 0.000157 | | 65 | -1.0535628282 | -0.5348176399 | 0.000151 | | 66 | -1.0535629929 | -0.5348627131 | 0.000145 | | 67 | -1.0535631452 | -0.5349061086 | 0.000139 | | 68 | -1.0535632859 | -0.5349478784 | 0.000134 | | 69 | -1.0535634158 | -0.5349880736 | 0.000129 | | 70 | -1.0535635357 | -0.5350267443 | 0.000124 | | 71 | -1.0535636464 | -0.5350639400 | 0.000119 | | 72 | -1.0535637485 | -0.5350997093 | 0.000114 | | 73 | -1.0535638426 | -0.5351340995 | 0.000110 | | 74 | -1.0535639294 | -0.5351671572 | 0.000105 | | 75 | -1.0535640094 | -0.5351989279 | 0.000101 | | 76 | -1.0535640831 | -0.5352294560 | 0.000097 | | 77 | -1.0535641510 | -0.5352587849 | 0.000093 | | 78 | -1.0535642136 | -0.5352869570 | 0.000089 | | 79 | -1.0535642711 | -0.5353140132 | 0.000086 | | 80 | -1.0535643241 | -0.5353399938 | 0.000082 | | 81 | -1.0535643729 | -0.5353649377 | 0.000079 | | 82 | -1.0535644177 | -0.5353888828 | 0.000076 | | 83 | -1.0535644590 | -0.5354118659 | 0.000072 | | 84 | -1.0535644970 | -0.5354339226 | 0.000070 | | 85 | -1.0535645319 | -0.5354550876 | 0.000067 | | 86 | -1.0535645639 | -0.5354753945 | 0.000064 | | 87 | -1.0535645934 | -0.5354948756 | 0.000061 | | 88 | -1.0535646205 | -0.5355135624 | 0.000059 | | 89 | -1.0535646454 | -0.5355314854 | 0.000056 | | 90 | -1.0535646683 | -0.5355486741 | 0.000054 | | 91 | -1.0535646893 | -0.5355651567 | 0.000052 | | 92 | -1.0535647086 | -0.5355809609 | 0.000050 | | 93 | -1.0535647263 | -0.5355961130 | 0.000047 | | 94 | -1.0535647426 | -0.5356106389 | 0.000045 | | 95 | -1.0535647575 | -0.5356245631 | 0.000044 | | 96 | -1.0535647712 | -0.5356379095 | 0.000042 | | 97 | -1.0535647838 | -0.5356507010 | 0.000040 | | 98 | -1.0535647954 | -0.5356629599 | 0.000038 | | 99 | -1.0535648060 | -0.5356747075 | 0.000037 | | 100 | -1.0535648157 | -0.5356859643 | 0.000035 | | 101 | -1.0535648246 | -0.5356967501 | 0.000034 | | 102 | -1.0535648328 | -0.5357070839 | 0.000032 | | 103 | -1.0535648403 | -0.5357169842 | 0.000031 | | 104 | -1.0535648472 | -0.5357264685 | 0.000030 | | 105 | -1.0535648535 | -0.5357355539 | 0.000028 | | 106 | -1.0535648593 | -0.5357442566 | 0.000027 | | 107 | -1.0535648646 | -0.5357525923 | 0.000026 | | 108 | -1.0535648694 | -0.5357605762 | 0.000025 | | 109 | -1.0535648739 | -0.5357682227 | 0.000024 | | 110 | -1.0535648780 | -0.5357755457 | 0.000023 | | 111 | -1.0535648817 | -0.5357825587 | 0.000022 | | 112 | -1.0535648852 | -0.5357892745 | 0.000021 | | 113 | -1.0535648883 | -0.5357957054 | 0.000020 | | 114 | -1.0535648912 | -0.5358018633 | 0.000019 | | 115 | -1.0535648939 | -0.5358077595 | 0.000018 | | 116 | -1.0535648963 | -0.5358134051 | 0.000018 | | 117 | -1.0535648985 | -0.5358188104 | 0.000017 | | 118 | -1.0535649005 | -0.5358239855 | 0.000016 | | 119 | -1.0535649024 | -0.5358289402 | 0.000015 | | 120 | -1.0535649041 | -0.5358336835 | 0.000015 | | 121 | -1.0535649057 | -0.5358382245 | 0.000014 | | 122 | -1.0535649071 | -0.5358425716 | 0.000014 | | 123 | -1.0535649084 | -0.5358467331 | 0.000013 | | 124 | -1.0535649096 | -0.5358507167 | 0.000012 | | 125 | -1.0535649107 | -0.5358545299 | 0.000012 | | 126 | -1.0535649118 | -0.5358581800 | 0.000011 | | 127 | -1.0535649127 | -0.5358616739 | 0.000011 | | 128 | -1.0535649135 | -0.5358650181 | 0.000010 | | 129 | -1.0535649143 | -0.5358682191 | 0.000010 | | 130 | -1.0535649150 | -0.5358712829 | 0.000010 | | 131 | -1.0535649157 | -0.5358742153 | 0.000009 | | 132 | -1.0535649163 | -0.5358770220 | 0.000009 | | 133 | -1.0535649168 | -0.5358797082 | 0.000008 | | 134 | -1.0535649173 | -0.5358822791 | 0.000008 | | 135 | -1.0535649178 | -0.5358847397 | 0.000008 | | 136 | -1.0535649182 | -0.5358870945 | 0.000007 | | 137 | -1.0535649186 | -0.5358893482 | 0.000007 | | 138 | -1.0535649189 | -0.5358915051 | 0.000007 | | 139 | -1.0535649193 | -0.5358935692 | 0.000006 | | 140 | -1.0535649195 | -0.5358955445 | 0.000006 | | 141 | -1.0535649198 | -0.5358974349 | 0.000006 | | 142 | -1.0535649201 | -0.5358992440 | 0.000006 | | 143 | -1.0535649203 | -0.5359009752 | 0.000005 | | 144 | -1.0535649205 | -0.5359026319 | 0.000005 | | 145 | -1.0535649207 | -0.5359042173 | 0.000005 | | 146 | -1.0535649209 | -0.5359057344 | 0.000005 | | 147 | -1.0535649210 | -0.5359071862 | 0.000005 | | 148 | -1.0535649212 | -0.5359085754 | 0.000004 | | 149 | -1.0535649213 | -0.5359099048 | 0.000004 | | 150 | -1.0535649214 | -0.5359111769 | 0.000004 | | 151 | -1.0535649215 | -0.5359123942 | 0.000004 | | 152 | -1.0535649216 | -0.5359135590 | 0.000004 | | 153 | -1.0535649217 | -0.5359146736 | 0.000003 | | 154 | -1.0535649218 | -0.5359157401 | 0.000003 | | 155 | -1.0535649219 | -0.5359167607 | 0.000003 | | 156 | -1.0535649220 | -0.5359177372 | 0.000003 | | 157 | -1.0535649220 | -0.5359186716 | 0.000003 | | 158 | -1.0535649221 | -0.5359195657 | 0.000003 | | 159 | -1.0535649222 | -0.5359204212 | 0.000003 | | 160 | -1.0535649222 | -0.5359212398 | 0.000003 | | 161 | -1.0535649222 | -0.5359220231 | 0.000002 | | 162 | -1.0535649223 | -0.5359227725 | 0.000002 | | 163 | -1.0535649223 | -0.5359234897 | 0.000002 | | 164 | -1.0535649224 | -0.5359241758 | 0.000002 | | 165 | -1.0535649224 | -0.5359248324 | 0.000002 | | 166 | -1.0535649224 | -0.5359254606 | 0.000002 | | 167 | -1.0535649225 | -0.5359260616 | 0.000002 | | 168 | -1.0535649225 | -0.5359266367 | 0.000002 | | 169 | -1.0535649225 | -0.5359271870 | 0.000002 | | 170 | -1.0535649225 | -0.5359277135 | 0.000002 | | 171 | -1.0535649225 | -0.5359282173 | 0.000002 | | 172 | -1.0535649226 | -0.5359286993 | 0.000001 | | 173 | -1.0535649226 | -0.5359291605 | 0.000001 | | 174 | -1.0535649226 | -0.5359296018 | 0.000001 | | 175 | -1.0535649226 | -0.5359300240 | 0.000001 | | 176 | -1.0535649226 | -0.5359304280 | 0.000001 | | 177 | -1.0535649226 | -0.5359308145 | 0.000001 | | 178 | -1.0535649226 | -0.5359311843 | 0.000001 | | 179 | -1.0535649226 | -0.5359315381 | 0.000001 | | 180 | -1.0535649227 | -0.5359318767 | 0.000001 | | 181 | -1.0535649227 | -0.5359322006 | 0.000001 | | 182 | -1.0535649227 | -0.5359325105 | 0.000001 | | 183 | -1.0535649227 | -0.5359328070 | 0.000001 | | 184 | -1.0535649227 | -0.5359330907 | 0.000001 | | 185 | -1.0535649227 | -0.5359333622 | 0.000001 | | 186 | -1.0535649227 | -0.5359336219 | 0.000001 | | 187 | -1.0535649227 | -0.5359338704 | 0.000001 | | 188 | -1.0535649227 | -0.5359341081 | 0.000001 | | 189 | -1.0535649227 | -0.5359343356 | 0.000001 | | 190 | -1.0535649227 | -0.5359345532 | 0.000001 | | 191 | -1.0535649227 | -0.5359347614 | 0.000001 | | 192 | -1.0535649227 | -0.5359349607 | 0.000001 | | 193 | -1.0535649227 | -0.5359351513 | 0.000001 | | 194 | -1.0535649227 | -0.5359353336 | 0.000001 | | 195 | -1.0535649227 | -0.5359355081 | 0.000001 | | 196 | -1.0535649227 | -0.5359356751 | 0.000001 | | 197 | -1.0535649227 | -0.5359358348 | 0.000000 | | 198 | -1.0535649227 | -0.5359359876 | 0.000000 | | 199 | -1.0535649227 | -0.5359361338 | 0.000000 | | 200 | -1.0535649227 | -0.5359362737 | 0.000000 | | 201 | -1.0535649227 | -0.5359364076 | 0.000000 | | 202 | -1.0535649227 | -0.5359365356 | 0.000000 | | 203 | -1.0535649227 | -0.5359366581 | 0.000000 | | 204 | -1.0535649227 | -0.5359367754 | 0.000000 | | 205 | -1.0535649227 | -0.5359368875 | 0.000000 | | 206 | -1.0535649227 | -0.5359369948 | 0.000000 | | 207 | -1.0535649227 | -0.5359370975 | 0.000000 | | 208 | -1.0535649227 | -0.5359371957 | 0.000000 | | 209 | -1.0535649227 | -0.5359372897 | 0.000000 | | 210 | -1.0535649227 | -0.5359373796 | 0.000000 | | 211 | -1.0535649227 | -0.5359374656 | 0.000000 | | 212 | -1.0535649227 | -0.5359375479 | 0.000000 | | 213 | -1.0535649227 | -0.5359376267 | 0.000000 | | 214 | -1.0535649227 | -0.5359377020 | 0.000000 | | 215 | -1.0535649227 | -0.5359377741 | 0.000000 | | 216 | -1.0535649227 | -0.5359378430 | 0.000000 | | 217 | -1.0535649227 | -0.5359379090 | 0.000000 | | 218 | -1.0535649227 | -0.5359379722 | 0.000000 | | 219 | -1.0535649227 | -0.5359380326 | 0.000000 | | 220 | -1.0535649227 | -0.5359380903 | 0.000000 | | 221 | -1.0535649227 | -0.5359381456 | 0.000000 | | 222 | -1.0535649227 | -0.5359381985 | 0.000000 | | 223 | -1.0535649227 | -0.5359382491 | 0.000000 | | 224 | -1.0535649227 | -0.5359382975 | 0.000000 | | 225 | -1.0535649227 | -0.5359383439 | 0.000000 | | 226 | -1.0535649227 | -0.5359383882 | 0.000000 | | 227 | -1.0535649227 | -0.5359384306 | 0.000000 | | 228 | -1.0535649227 | -0.5359384712 | 0.000000 | | 229 | -1.0535649227 | -0.5359385100 | 0.000000 | | 230 | -1.0535649227 | -0.5359385471 | 0.000000 | | 231 | -1.0535649227 | -0.5359385826 | 0.000000 | | 232 | -1.0535649227 | -0.5359386166 | 0.000000 | | 233 | -1.0535649227 | -0.5359386492 | 0.000000 | | 234 | -1.0535649227 | -0.5359386803 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.9832083081 au One-electron a energy: -0.9916041541 au One-electron b energy: -0.9916041541 au Kinetic energy: 0.8284485259 au Kinetic a energy: 0.4142242630 au Kinetic b energy: 0.4142242630 au Potential energy: -2.8116568341 au Potential a energy: -1.4058284170 au Potential b energy: -1.4058284170 au ------------------------------------------------- Two-electron energy: 0.5063016168 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5063016168 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.0422402971 au Hartree aa energy: 0.2679693401 au Hartree ab energy: 0.5063016168 au Hartree bb energy: 0.2679693401 au Exchange energy: -0.5359386803 au Exchange a energy: -0.2679693401 au Exchange b energy: -0.2679693401 au ------------------------------------------------- Electronic energy: -1.4769066913 au Nuclear repulsion: 0.4233417685 au UHF energy: -1.0535649227 au ------------------------------------------------- UHF HOMO a energy: -13.205754 eV UHF LUMO a energy: 2.018664 eV UHF HOMOa-LUMOa gap: 15.224418 eV ------------------------------------------------- UHF HOMO b energy: -13.205754 eV UHF LUMO b energy: 2.018664 eV UHF HOMOb-LUMOb gap : 15.224418 eV ------------------------------------------------- S (exact) : 1.000000 S : 1.181110 (exact) : 0.000000 : 0.098755 ------------------------------------------------- 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 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000 2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000 3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000 4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596 7 0.00519331 -0.02210496 -0.02633900 0.15056909 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.77074704 9 0.00000000 0.00000000 0.00000000 0.00000000 0.08109171 10 -0.00745571 0.10348024 0.08346125 -0.54362596 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94204364 12 0.00000000 0.00000000 0.00000000 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0.00000000 41 0.12174875 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 -0.04358041 -1.26899519 -0.11980723 0.62790825 43 -6.44160822 0.00000000 0.00000000 0.00000000 0.00000000 44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636 46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000 47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092 49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541 53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917 55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679 59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226 61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000 62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000 67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540 69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.48530252 2 0.07418453 3 0.23613473 4 0.36214258 5 0.43533360 6 0.43533360 7 0.64659301 8 0.68630974 9 0.68630974 10 0.98917397 11 1.14381475 12 1.24104751 13 1.72660250 14 1.72660250 15 1.78012411 16 1.93118329 17 1.93118329 18 2.01782094 19 2.01782094 20 2.10454862 21 2.10454862 22 2.31591148 23 2.31591148 24 2.39548411 25 2.82778251 26 2.94750998 27 2.94750998 28 3.11089418 29 3.14735865 30 4.10847119 31 4.41051154 32 4.42923731 33 4.42923731 34 4.56826563 35 4.56826563 36 5.13615542 37 5.65069428 38 5.65069428 39 5.80137235 40 5.80137235 41 5.96709744 42 5.96709744 43 6.18567066 44 6.18567066 45 6.65058182 46 6.77816203 47 6.77816203 48 8.10069130 49 8.10069130 50 8.15661660 51 8.15661660 52 8.25688742 53 8.25688742 54 8.35838423 55 8.35838423 56 8.53387004 57 8.53387004 58 8.67554239 59 9.08877548 60 9.40152070 61 9.67206248 62 9.67206248 63 9.70720902 64 9.74088271 65 9.82975308 66 9.82975308 67 10.17108323 68 11.28009403 69 22.68394105 70 24.58806439 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.48530252 2 0.07418453 3 0.23613473 4 0.36214258 5 0.43533360 6 0.43533360 7 0.64659301 8 0.68630974 9 0.68630974 10 0.98917397 11 1.14381475 12 1.24104751 13 1.72660250 14 1.72660250 15 1.78012411 16 1.93118329 17 1.93118329 18 2.01782094 19 2.01782094 20 2.10454862 21 2.10454862 22 2.31591148 23 2.31591148 24 2.39548411 25 2.82778251 26 2.94750998 27 2.94750998 28 3.11089418 29 3.14735865 30 4.10847119 31 4.41051154 32 4.42923731 33 4.42923731 34 4.56826563 35 4.56826563 36 5.13615542 37 5.65069428 38 5.65069428 39 5.80137235 40 5.80137235 41 5.96709744 42 5.96709744 43 6.18567066 44 6.18567066 45 6.65058182 46 6.77816203 47 6.77816203 48 8.10069130 49 8.10069130 50 8.15661660 51 8.15661660 52 8.25688742 53 8.25688742 54 8.35838423 55 8.35838423 56 8.53387004 57 8.53387004 58 8.67554239 59 9.08877548 60 9.40152070 61 9.67206248 62 9.67206248 63 9.70720902 64 9.74088271 65 9.82975308 66 9.82975308 67 10.17108323 68 11.28009403 69 22.68394105 70 24.58806439 Total CPU time for UHF = 20.482 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.966 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 | 0.560763 | 15.259143 | | 2 | 0.644582 | 17.539981 | | 3 | 0.723071 | 19.675776 | | 4 | 0.782485 | 21.292499 | | 5 | 0.848565 | 23.090619 | | 6 | 0.922173 | 25.093598 | | 7 | 0.922173 | 25.093598 | | 8 | 0.978379 | 26.623046 | | 9 | 1.021100 | 27.785539 | | 10 | 1.021100 | 27.785539 | | 11 | 1.134538 | 30.872362 | | 12 | 1.173180 | 31.923861 | | 13 | 1.173180 | 31.923861 | | 14 | 1.195275 | 32.525080 | | 15 | 1.213450 | 33.019652 | | 16 | 1.213450 | 33.019652 | | 17 | 1.476064 | 40.165734 | | 18 | 1.514970 | 41.224420 | | 19 | 1.631925 | 44.406952 | | 20 | 1.718044 | 46.750360 | ------------------------------------------------------------- *** 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| -13.205754 -13.205754| -0.569712 -0.569712| 0.949726 0.949726| -13.746825 -13.746825| | 2| 2.018664 2.018664| -0.528463 -0.528463| 0.975454 0.975454| 1.503173 1.503173| | 3| 6.425553 6.425553| -0.355001 -0.355001| 0.988389 0.988389| 6.074675 6.074675| | 4| 9.854402 9.854402| -0.871719 -0.871719| 0.963128 0.963128| 9.014825 9.014825| | 5| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023| | 6| 11.846031 11.846031| -0.685858 -0.685858| 0.978349 0.978349| 11.175023 11.175023| | 7| 17.594692 17.594692| -1.757722 -1.757722| 0.679337 0.679337| 16.400606 16.400606| | 8| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498| | 9| 18.675439 18.675439| -0.960190 -0.960190| 0.949750 0.949750| 17.763498 17.763498| | 10| 26.916795 26.916795| -1.189707 -1.189707| 0.854161 0.854161| 25.900593 25.900593| | 11| 31.124785 31.124785| -1.429526 -1.429526| 0.776093 0.776093| 30.015339 30.015339| | 12| 33.770623 33.770623| 0.590096 0.590096| 0.289425 0.289425| 33.941411 33.941411| | 13| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890| | 14| 46.983247 46.983247| -1.006083 -1.006083| 0.806451 0.806451| 46.171890 46.171890| | 15| 48.439644 48.439644| -1.510824 -1.510824| 0.752909 0.752909| 47.302132 47.302132| | 16| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241| | 17| 52.550174 52.550174| 0.099888 0.099888| 0.441168 0.441168| 52.594241 52.594241| | 18| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123| | 19| 54.907705 54.907705| -0.971287 -0.971287| 0.242546 0.242546| 54.672123 54.672123| | 20| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449| | 21| 57.267685 57.267685| -1.073837 -1.073837| 0.823435 0.823435| 56.383449 56.383449| | 22| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222| | 23| 63.019161 63.019161| -1.813982 -1.813982| 0.861607 0.861607| 61.456222 61.456222| | 24| 65.184443 65.184443| -6.942655 -6.942655| 0.144162 0.144162| 64.183573 64.183573| | 25| 76.947882 76.947882| -1.455153 -1.455153| 0.480761 0.480761| 76.248301 76.248301| | 26| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447| | 27| 80.205832 80.205832| -2.825448 -2.825448| 0.486785 0.486785| 78.830447 78.830447| | 28| 84.651742 84.651742| 0.477804 0.477804| 0.417874 0.417874| 84.851404 84.851404| | 29| 85.643991 85.643991| 0.170121 0.170121| 0.476015 0.476015| 85.724971 85.724971| | 30| 111.797195 111.797195| 1.571384 1.571384| 0.043224 0.043224| 111.865117 111.865117| | 31| 120.016132 120.016132| 1.258718 1.258718| 0.194930 0.194930| 120.261494 120.261494| | 32| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892| | 33| 120.525686 120.525686| -0.743826 -0.743826| 0.468919 0.468919| 120.176892 120.176892| | 34| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723| | 35| 124.308840 124.308840| -1.779976 -1.779976| 0.761311 0.761311| 122.953723 122.953723| | 36| 139.761908 139.761908| -0.720644 -0.720644| 0.466367 0.466367| 139.425823 139.425823| | 37| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851| | 38| 153.763223 153.763223| -0.362413 -0.362413| 0.795701 0.795701| 153.474851 153.474851| | 39| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807| | 40| 157.863383 157.863383| -0.184944 -0.184944| 0.349160 0.349160| 157.798807 157.798807| | 41| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969| | 42| 162.372992 162.372992| -1.307833 -1.307833| 0.927506 0.927506| 161.159969 161.159969| | 43| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865| | 44| 168.320672 168.320672| -1.975495 -1.975495| 0.893349 0.893349| 166.555865 166.555865| | 45| 180.971549 180.971549| -2.881086 -2.881086| 0.425469 0.425469| 179.745735 179.745735| | 46| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339| | 47| 184.443184 184.443184| 1.586289 1.586289| 0.182915 0.182915| 184.733339 184.733339| | 48| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401| | 49| 220.431038 220.431038| -3.632381 -3.632381| 0.166182 0.166182| 219.827401 219.827401| | 50| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488| | 51| 221.952843 221.952843| -0.762945 -0.762945| 0.634849 0.634849| 221.468488 221.468488| | 52| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394| | 53| 224.681351 224.681351| -3.724798 -3.724798| 0.709020 0.709020| 222.040394 222.040394| | 54| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645| | 55| 227.443220 227.443220| -2.331384 -2.331384| 0.832370 0.832370| 225.502645 225.502645| | 56| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806| | 57| 232.218432 232.218432| -3.040797 -3.040797| 0.841433 0.841433| 229.659806 229.659806| | 58| 236.073533 236.073533| -1.813397 -1.813397| 0.862790 0.862790| 234.508953 234.508953| | 59| 247.318178 247.318178| -3.466574 -3.466574| 0.743989 0.743989| 244.739085 244.739085| | 60| 255.828409 255.828409| -2.516829 -2.516829| 0.682538 0.682538| 254.110577 254.110577| | 61| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559| | 62| 263.190226 263.190226| -2.296125 -2.296125| 0.620466 0.620466| 261.765559 261.765559| | 63| 264.146612 264.146612| -5.330076 -5.330076| 0.256912 0.256912| 262.777250 262.777250| | 64| 265.062920 265.062920| -2.506439 -2.506439| 0.421935 0.421935| 264.005366 264.005366| | 65| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900| | 66| 267.481206 267.481206| -3.152025 -3.152025| 0.829088 0.829088| 264.867900 264.867900| | 67| 276.769272 276.769272| -5.941210 -5.941210| 0.271902 0.271902| 275.153846 275.153846| | 68| 306.946993 306.946993| 0.499109 0.499109| 0.254556 0.254556| 307.074044 307.074044| | 69| 617.261476 617.261476| -1.073972 -1.073972| 0.967573 0.967573| 616.222330 616.222330| | 70| 669.075312 669.075312| 3.158958 3.158958| 0.445746 0.445746| 670.483405 670.483405| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -13.746825 eV UG0W0 LUMO energy: 1.503173 eV UG0W0 HOMO-LUMO gap : 15.249998 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.109266 au RPA@UG0W0 correlation energy: -0.055701 au GM@UG0W0 total energy : -1.155627 au GM@UG0W0 correlation energy: -0.102062 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.187613 | 5.105209 | | 2 | 0.366571 | 9.974916 | | 3 | 0.445094 | 12.111626 | | 4 | 0.520671 | 14.168176 | | 5 | 0.535873 | 14.581836 | | 6 | 0.535873 | 14.581836 | | 7 | 0.540945 | 14.719856 | | 8 | 0.636817 | 17.328682 | | 9 | 0.649925 | 17.685352 | | 10 | 0.649925 | 17.685352 | | 11 | 0.754152 | 20.521516 | | 12 | 0.814106 | 22.152965 | | 13 | 0.814106 | 22.152965 | | 14 | 0.822055 | 22.369252 | | 15 | 0.859126 | 23.377998 | | 16 | 0.859126 | 23.377998 | | 17 | 1.127199 | 30.672640 | | 18 | 1.166630 | 31.745631 | | 19 | 1.227719 | 33.407937 | | 20 | 1.310653 | 35.664695 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.757231 3.087860 0.754614 3 -0.000000 0.000000 -0.029118 0.000848 0.000252 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 -0.601066 0.361281 0.153380 9 1.334056 -0.268533 -0.000000 1.851816 0.802361 10 -0.268533 -1.334056 0.000000 1.851816 0.802361 11 -0.000000 0.000000 -0.214901 0.046183 0.023219 12 0.110908 -0.006582 0.000000 0.012344 0.006700 13 0.006582 0.110908 0.000000 0.012344 0.006700 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 0.056826 0.003229 0.002511 19 0.000000 0.000000 0.040247 0.001620 0.001326 20 0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.105209 eV f = 0.0000 = 1.8019 ------------------------------------------------------------- 1A -> 2A = 0.666295 1A -> 4A = 0.233035 1B -> 2B = 0.666295 1B -> 4B = 0.233035 ------------------------------------------------------------- Excitation n. 2: 9.974916 eV f = 0.7546 = 0.0258 ------------------------------------------------------------- 1A -> 2A = -0.697315 1A -> 3A = 0.106249 1B -> 2B = 0.697315 1B -> 3B = 0.106249 ------------------------------------------------------------- Excitation n. 3: 12.111626 eV f = 0.0003 = 1.9363 ------------------------------------------------------------- 1A -> 2A = -0.104084 1A -> 3A = -0.692433 1B -> 2B = 0.104084 1B -> 3B = -0.692433 ------------------------------------------------------------- Excitation n. 4: 14.168176 eV f = 0.0000 = 0.3512 ------------------------------------------------------------- 1A -> 3A = 0.680144 1A -> 4A = 0.177543 1B -> 3B = -0.680144 1B -> 4B = 0.177543 ------------------------------------------------------------- Excitation n. 5: 14.581836 eV f = 0.0000 = 1.9445 ------------------------------------------------------------- 1A -> 5A = 0.588085 1A -> 6A = -0.390516 1B -> 5B = -0.345812 1B -> 6B = -0.615436 ------------------------------------------------------------- Excitation n. 6: 14.581836 eV f = 0.0000 = 1.9445 ------------------------------------------------------------- 1A -> 5A = -0.390516 1A -> 6A = -0.588085 1B -> 5B = 0.615436 1B -> 6B = -0.345812 ------------------------------------------------------------- Excitation n. 7: 14.719856 eV f = 0.0000 = 1.6482 ------------------------------------------------------------- 1A -> 2A = -0.225437 1A -> 3A = -0.192560 1A -> 4A = 0.637692 1B -> 2B = -0.225437 1B -> 3B = 0.192560 1B -> 4B = 0.637692 ------------------------------------------------------------- Excitation n. 8: 17.328682 eV f = 0.1534 = 0.0404 ------------------------------------------------------------- 1A -> 4A = -0.703762 1B -> 4B = 0.703762 ------------------------------------------------------------- Excitation n. 9: 17.685352 eV f = 0.8024 = 0.0579 ------------------------------------------------------------- 1A -> 5A = -0.685931 1A -> 6A = 0.171060 1B -> 5B = -0.532841 1B -> 6B = -0.464589 ------------------------------------------------------------- Excitation n. 10: 17.685352 eV f = 0.8024 = 0.0579 ------------------------------------------------------------- 1A -> 5A = 0.171060 1A -> 6A = 0.685931 1B -> 5B = 0.464589 1B -> 6B = -0.532841 ------------------------------------------------------------- Excitation n. 11: 20.521516 eV f = 0.0232 = 1.9454 ------------------------------------------------------------- 1A -> 7A = 0.702553 1B -> 7B = 0.702553 ------------------------------------------------------------- Excitation n. 12: 22.152965 eV f = 0.0067 = 1.9420 ------------------------------------------------------------- 1A -> 8A = 0.701291 1B -> 8B = 0.704687 ------------------------------------------------------------- Excitation n. 13: 22.152965 eV f = 0.0067 = 1.9420 ------------------------------------------------------------- 1A -> 9A = 0.701291 1B -> 9B = -0.704687 ------------------------------------------------------------- Excitation n. 14: 22.369252 eV f = 0.0000 = 0.0543 ------------------------------------------------------------- 1A -> 7A = 0.705714 1B -> 7B = -0.705714 ------------------------------------------------------------- Excitation n. 15: 23.377998 eV f = 0.0000 = 0.0555 ------------------------------------------------------------- 1A -> 8A = 0.688642 1A -> 9A = 0.159760 1B -> 8B = -0.679195 1B -> 9B = 0.196077 ------------------------------------------------------------- Excitation n. 16: 23.377998 eV f = 0.0000 = 0.0555 ------------------------------------------------------------- 1A -> 8A = 0.159760 1A -> 9A = -0.688642 1B -> 8B = -0.196077 1B -> 9B = -0.679195 ------------------------------------------------------------- Excitation n. 17: 30.672640 eV f = 0.0000 = 1.9445 ------------------------------------------------------------- 1A -> 10A = -0.702533 1B -> 10B = 0.702533 ------------------------------------------------------------- Excitation n. 18: 31.745631 eV f = 0.0025 = 0.0591 ------------------------------------------------------------- 1A -> 10A = -0.705134 1B -> 10B = -0.705134 ------------------------------------------------------------- Excitation n. 19: 33.407937 eV f = 0.0013 = 1.9250 ------------------------------------------------------------- 1A -> 11A = 0.702283 1B -> 11B = 0.702283 ------------------------------------------------------------- Excitation n. 20: 35.664695 eV f = 0.0000 = 0.1852 ------------------------------------------------------------- 1A -> 11A = -0.700254 1B -> 11B = 0.700254 Thomas-Reiche-Kuhn sum rule = 2.553422 ------------------------------------------------------------------------------- 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 = -1.0535649227 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.541 seconds Total CPU time for QuAcK = 38.211 seconds