210 significant shell pairs computed in 0.000097 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.599399 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.8897261255 ------------------ Nuclear repulsion energy = 0.5291772107 ------------------ 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 = 1.205 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0513816971 | -0.6833555104 | 1.000000 | | 2 | -1.0989638762 | -0.6024116988 | 0.021860 | | 3 | -1.1011792120 | -0.5858349764 | 0.008723 | | 4 | -1.1015796615 | -0.5818994746 | 0.006444 | | 5 | -1.1018166212 | -0.5806521025 | 0.005321 | | 6 | -1.1019873494 | -0.5800794315 | 0.004538 | | 7 | -1.1021127829 | -0.5797335567 | 0.003898 | | 8 | -1.1022052945 | -0.5794956302 | 0.003351 | | 9 | -1.1022736601 | -0.5793237316 | 0.002882 | | 10 | -1.1023242523 | -0.5791973745 | 0.002480 | | 11 | -1.1023617301 | -0.5791039209 | 0.002135 | | 12 | -1.1023895140 | -0.5790346426 | 0.001839 | | 13 | -1.1024101230 | -0.5789832364 | 0.001584 | | 14 | -1.1024254164 | -0.5789450741 | 0.001365 | | 15 | -1.1024367687 | -0.5789167365 | 0.001176 | | 16 | -1.1024451974 | -0.5788956909 | 0.001013 | | 17 | -1.1024514566 | -0.5788800593 | 0.000873 | | 18 | -1.1024561053 | -0.5788684480 | 0.000752 | | 19 | -1.1024595581 | -0.5788598225 | 0.000649 | | 20 | -1.1024621229 | -0.5788534149 | 0.000559 | | 21 | -1.1024640282 | -0.5788486546 | 0.000482 | | 22 | -1.1024654437 | -0.5788451181 | 0.000415 | | 23 | -1.1024664952 | -0.5788424907 | 0.000358 | | 24 | -1.1024672764 | -0.5788405387 | 0.000308 | | 25 | -1.1024678568 | -0.5788390885 | 0.000266 | | 26 | -1.1024682879 | -0.5788380111 | 0.000229 | | 27 | -1.1024686083 | -0.5788372106 | 0.000198 | | 28 | -1.1024688463 | -0.5788366158 | 0.000170 | | 29 | -1.1024690231 | -0.5788361740 | 0.000147 | | 30 | -1.1024691545 | -0.5788358457 | 0.000127 | | 31 | -1.1024692521 | -0.5788356018 | 0.000109 | | 32 | -1.1024693246 | -0.5788354206 | 0.000094 | | 33 | -1.1024693785 | -0.5788352859 | 0.000081 | | 34 | -1.1024694185 | -0.5788351859 | 0.000070 | | 35 | -1.1024694483 | -0.5788351116 | 0.000060 | | 36 | -1.1024694704 | -0.5788350564 | 0.000052 | | 37 | -1.1024694868 | -0.5788350154 | 0.000045 | | 38 | -1.1024694990 | -0.5788349849 | 0.000039 | | 39 | -1.1024695080 | -0.5788349622 | 0.000033 | | 40 | -1.1024695148 | -0.5788349454 | 0.000029 | | 41 | -1.1024695198 | -0.5788349329 | 0.000025 | | 42 | -1.1024695235 | -0.5788349236 | 0.000021 | | 43 | -1.1024695262 | -0.5788349167 | 0.000018 | | 44 | -1.1024695283 | -0.5788349116 | 0.000016 | | 45 | -1.1024695298 | -0.5788349078 | 0.000014 | | 46 | -1.1024695310 | -0.5788349050 | 0.000012 | | 47 | -1.1024695318 | -0.5788349029 | 0.000010 | | 48 | -1.1024695324 | -0.5788349013 | 0.000009 | | 49 | -1.1024695329 | -0.5788349001 | 0.000008 | | 50 | -1.1024695332 | -0.5788348993 | 0.000006 | | 51 | -1.1024695335 | -0.5788348986 | 0.000006 | | 52 | -1.1024695337 | -0.5788348982 | 0.000005 | | 53 | -1.1024695338 | -0.5788348978 | 0.000004 | | 54 | -1.1024695339 | -0.5788348975 | 0.000004 | | 55 | -1.1024695340 | -0.5788348973 | 0.000003 | | 56 | -1.1024695341 | -0.5788348972 | 0.000003 | | 57 | -1.1024695341 | -0.5788348971 | 0.000002 | | 58 | -1.1024695341 | -0.5788348970 | 0.000002 | | 59 | -1.1024695342 | -0.5788348970 | 0.000002 | | 60 | -1.1024695342 | -0.5788348969 | 0.000001 | | 61 | -1.1024695342 | -0.5788348969 | 0.000001 | | 62 | -1.1024695342 | -0.5788348969 | 0.000001 | | 63 | -1.1024695342 | -0.5788348968 | 0.000001 | | 64 | -1.1024695342 | -0.5788348968 | 0.000001 | | 65 | -1.1024695342 | -0.5788348968 | 0.000001 | | 66 | -1.1024695342 | -0.5788348968 | 0.000001 | | 67 | -1.1024695342 | -0.5788348968 | 0.000001 | | 68 | -1.1024695342 | -0.5788348968 | 0.000000 | | 69 | -1.1024695342 | -0.5788348968 | 0.000000 | | 70 | -1.1024695342 | -0.5788348968 | 0.000000 | | 71 | -1.1024695342 | -0.5788348968 | 0.000000 | | 72 | -1.1024695342 | -0.5788348968 | 0.000000 | | 73 | -1.1024695342 | -0.5788348968 | 0.000000 | | 74 | -1.1024695342 | -0.5788348968 | 0.000000 | | 75 | -1.1024695342 | -0.5788348968 | 0.000000 | | 76 | -1.1024695342 | -0.5788348968 | 0.000000 | | 77 | -1.1024695342 | -0.5788348968 | 0.000000 | | 78 | -1.1024695342 | -0.5788348968 | 0.000000 | | 79 | -1.1024695342 | -0.5788348968 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2104816417 au One-electron a energy: -1.1052408208 au One-electron b energy: -1.1052408208 au Kinetic energy: 0.9200216688 au Kinetic a energy: 0.4600108344 au Kinetic b energy: 0.4600108344 au Potential energy: -3.1305033104 au Potential a energy: -1.5652516552 au Potential b energy: -1.5652516552 au ------------------------------------------------- Two-electron energy: 0.5788348968 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5788348968 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.1576697936 au Hartree aa energy: 0.2894174484 au Hartree ab energy: 0.5788348968 au Hartree bb energy: 0.2894174484 au Exchange energy: -0.5788348968 au Exchange a energy: -0.2894174484 au Exchange b energy: -0.2894174484 au ------------------------------------------------- Electronic energy: -1.6316467449 au Nuclear repulsion: 0.5291772107 au UHF energy: -1.1024695342 au ------------------------------------------------- UHF HOMO a energy: -14.324235 eV UHF LUMO a energy: 2.985014 eV UHF HOMOa-LUMOa gap: 17.309249 eV ------------------------------------------------- UHF HOMO b energy: -14.324235 eV UHF LUMO b energy: 2.985014 eV UHF HOMOb-LUMOb gap : 17.309249 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 -0.72580115 -0.47780890 0.09048279 0.20810922 0.00000000 2 0.03032917 -0.10137014 0.19579599 -0.41720170 0.00000000 3 0.08803548 0.56070854 -1.68179207 1.89210496 0.00000000 4 0.08114955 -1.82615300 1.12198081 -2.72346423 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108073 6 0.00000000 0.00000000 0.00000000 0.00000000 0.04562480 7 -0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.68744132 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343096 10 -0.00243979 0.06300090 0.00141568 0.24792644 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530287 12 0.00000000 0.00000000 0.00000000 0.00000000 0.08283723 13 -0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000 14 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00414119 17 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00040108 19 -0.00220970 -0.00970778 0.01647672 -0.02848647 0.00000000 20 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00430856 23 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041729 25 -0.00419215 -0.12066531 0.17879730 -0.40614302 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418635 27 0.00000000 0.00000000 0.00000000 0.00000000 0.02963433 28 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597744 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872678 32 0.00000000 0.00000000 0.00000000 0.00000000 0.06626437 33 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.02990060 35 -0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000 36 -0.72579961 0.47780982 0.09048283 -0.20810937 0.00000000 37 0.03032927 0.10137018 0.19579567 0.41720218 0.00000000 38 0.08803581 -0.56071007 -1.68179004 -1.89210737 0.00000000 39 0.08114979 1.82615408 1.12197646 2.72346537 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108052 41 0.00000000 0.00000000 0.00000000 0.00000000 0.04562478 42 0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 1.68744061 44 0.00000000 0.00000000 0.00000000 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2.38339895 -0.34641040 0.00000000 9 -1.68744132 0.00000000 0.34641040 2.38339895 0.00000000 10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954802 11 0.08283723 0.00000000 -1.69950727 0.24701152 0.00000000 12 0.85530287 0.00000000 -0.24701152 -1.69950727 0.00000000 13 0.00000000 1.38578115 0.00000000 0.00000000 -5.61068399 14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000 17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621 18 0.00414119 0.00000000 0.00114080 0.00784905 0.00000000 19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506471 20 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.00041729 0.00000000 -0.04422180 0.00642733 0.00000000 23 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598 24 -0.00430856 0.00000000 -0.00642733 -0.04422180 0.00000000 25 0.00000000 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0.00430858 0.00000000 -0.00642733 -0.04422182 0.00000000 60 0.00000000 0.10296595 0.00000000 0.00000000 0.87396002 61 0.06626434 0.00000000 0.93613914 -0.13606129 0.00000000 62 0.30597731 0.00000000 0.06084846 0.41865415 0.00000000 63 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746 64 0.02963431 0.00000000 0.41865415 -0.06084846 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.02990059 0.00000000 0.42985336 -0.06247618 0.00000000 67 0.68418606 0.00000000 0.13606129 0.93613914 0.00000000 68 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746 69 0.30872664 0.00000000 0.06247618 0.42985336 0.00000000 70 0.00000000 -0.93824536 0.00000000 0.00000000 -0.68761490 11 12 13 14 15 1 1.91668654 1.92127837 0.00000000 0.00000000 -0.43616167 2 0.93141795 1.44519710 0.00000000 0.00000000 -0.27080795 3 -4.31267906 -8.48372117 0.00000000 0.00000000 1.31910077 4 0.27862995 1.18735938 0.00000000 0.00000000 -0.18843062 5 0.00000000 0.00000000 -0.37405190 1.39204283 0.00000000 6 0.00000000 0.00000000 1.39204283 0.37405190 0.00000000 7 -0.24519634 0.08931574 0.00000000 0.00000000 -1.51459118 8 0.00000000 0.00000000 1.41075722 -5.25016572 0.00000000 9 0.00000000 0.00000000 -5.25016572 -1.41075722 0.00000000 10 0.90930553 -0.21909882 0.00000000 0.00000000 5.79257727 11 0.00000000 0.00000000 -0.25519542 0.94971568 0.00000000 12 0.00000000 0.00000000 0.94971568 0.25519542 0.00000000 13 -0.38062645 -1.60285090 0.00000000 0.00000000 -1.40042742 14 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 -0.00399387 0.01486329 0.00000000 17 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796 18 0.00000000 0.00000000 0.01486329 0.00399387 0.00000000 19 0.05534868 0.06792515 0.00000000 0.00000000 0.04694954 20 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.01833167 -0.06822172 0.00000000 23 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912 24 0.00000000 0.00000000 -0.06822172 -0.01833167 0.00000000 25 0.63016846 0.86191187 0.00000000 0.00000000 -0.36875210 26 0.00000000 0.00000000 -0.55312933 2.05848363 0.00000000 27 0.00000000 0.00000000 0.92058187 0.24736696 0.00000000 28 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037 29 0.00000000 0.00000000 -0.24736696 0.92058187 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 -0.24968136 0.92919498 0.00000000 32 0.00000000 0.00000000 2.05848363 0.55312933 0.00000000 33 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037 34 0.00000000 0.00000000 0.92919498 0.24968136 0.00000000 35 -0.36044228 0.20986406 0.00000000 0.00000000 -2.25019192 36 1.91668481 -1.92128059 0.00000000 0.00000000 -0.43616201 37 0.93141668 -1.44519807 0.00000000 0.00000000 -0.27080795 38 -4.31266142 8.48372577 0.00000000 0.00000000 1.31910246 39 0.27862929 -1.18735952 0.00000000 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0.00000000 -0.42488993 60 -0.91416314 0.00000000 0.00000000 6.76483826 0.00000000 61 0.00000000 -0.91906932 3.31866151 0.00000000 -0.88923692 62 0.00000000 1.48415055 0.41102030 0.00000000 0.56145408 63 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000 64 0.00000000 -0.41102030 1.48415055 0.00000000 -0.39767884 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 -0.40715725 1.47020150 0.00000000 -1.04544386 67 0.00000000 3.31866151 0.91906932 0.00000000 1.25544949 68 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000 69 0.00000000 1.47020150 0.40715725 0.00000000 1.47598680 70 -1.20327050 0.00000000 0.00000000 11.13210272 0.00000000 66 67 68 69 70 1 0.00000000 2.01213010 0.87764220 54.47972150 -60.55452077 2 0.00000000 -1.19162135 2.30590799 -26.60230692 28.96319461 3 0.00000000 -1.50575805 0.72387709 -31.68583755 38.81642511 4 0.00000000 -0.48635133 0.15405685 -15.47425203 16.81444712 5 -0.26698111 0.00000000 0.00000000 0.00000000 0.00000000 6 -0.18910316 0.00000000 0.00000000 0.00000000 0.00000000 7 0.00000000 -0.44602922 -1.96695942 0.22173495 1.44288124 8 2.30839394 0.00000000 0.00000000 0.00000000 0.00000000 9 1.63503919 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00000000 -2.34223762 10.02901548 -0.35438461 -4.30512741 11 -0.33188184 0.00000000 0.00000000 0.00000000 0.00000000 12 -0.23507245 0.00000000 0.00000000 0.00000000 0.00000000 13 0.00000000 0.48997940 1.83908272 0.05369494 1.95834438 14 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244 18 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000 19 0.00000000 -0.37505762 2.01788347 3.61217082 -3.11091620 20 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000 23 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045 24 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 1.06748658 4.47620375 3.22188317 -3.02907926 26 -1.25544978 0.00000000 0.00000000 0.00000000 0.00000000 27 -0.39767893 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004 29 -0.56145421 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -1.47598693 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.88923713 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004 34 -1.04544395 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 2.17028379 -0.67026969 0.06028424 2.94101328 36 0.00000000 2.01212993 -0.87764233 54.47972197 60.55452033 37 0.00000000 -1.19162127 -2.30590797 -26.60230715 -28.96319440 38 0.00000000 -1.50575796 -0.72387701 -31.68583785 -38.81642486 39 0.00000000 -0.48635130 -0.15405681 -15.47425216 -16.81444700 40 0.26698105 0.00000000 0.00000000 0.00000000 0.00000000 41 0.18910311 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.44602930 -1.96695942 -0.22173493 1.44288124 43 -2.30839343 0.00000000 0.00000000 0.00000000 0.00000000 44 -1.63503883 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 2.34223712 10.02901550 0.35438457 -4.30512742 46 0.33188181 0.00000000 0.00000000 0.00000000 0.00000000 47 0.23507243 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.48997936 1.83908273 -0.05369492 1.95834438 49 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241 53 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.37505762 -2.01788346 3.61217085 3.11091617 55 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043 59 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 1.06748659 -4.47620376 3.22188320 3.02907923 61 1.25544949 0.00000000 0.00000000 0.00000000 0.00000000 62 0.39767884 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004 64 0.56145408 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.47598680 0.00000000 0.00000000 0.00000000 0.00000000 67 0.88923692 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004 69 1.04544386 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -2.17028354 -0.67026970 -0.06028421 2.94101328 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.52640592 2 0.10969723 3 0.22434131 4 0.41049268 5 0.44498024 6 0.44498024 7 0.69782971 8 0.72550907 9 0.72550907 10 1.03265373 11 1.10171758 12 1.27440363 13 1.71012403 14 1.71012403 15 1.91022643 16 1.91908988 17 1.91908988 18 2.10910084 19 2.10910084 20 2.28901890 21 2.28901890 22 2.43532773 23 2.43532773 24 2.47107445 25 2.95325404 26 3.14126089 27 3.14126089 28 3.21668887 29 3.31812302 30 4.30282966 31 4.37486363 32 4.37486363 33 4.62123826 34 4.67464214 35 4.67464214 36 5.71491598 37 5.71491598 38 5.82365547 39 5.82365547 40 6.12086926 41 6.39799249 42 6.39799249 43 6.51958011 44 6.51958011 45 7.48809895 46 7.48809895 47 7.69727536 48 8.00228207 49 8.00228207 50 8.09126540 51 8.09126540 52 8.32468366 53 8.32468366 54 8.42594868 55 8.42594868 56 8.86462689 57 8.87666116 58 9.48960132 59 9.58750347 60 9.58750347 61 9.69165776 62 9.76120788 63 9.76120788 64 10.23231609 65 10.28844198 66 10.28844198 67 10.87590379 68 13.24827600 69 22.55757544 70 26.29416205 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.52640592 2 0.10969723 3 0.22434131 4 0.41049268 5 0.44498024 6 0.44498024 7 0.69782971 8 0.72550907 9 0.72550907 10 1.03265373 11 1.10171758 12 1.27440363 13 1.71012403 14 1.71012403 15 1.91022643 16 1.91908988 17 1.91908988 18 2.10910084 19 2.10910084 20 2.28901890 21 2.28901890 22 2.43532773 23 2.43532773 24 2.47107445 25 2.95325404 26 3.14126089 27 3.14126089 28 3.21668887 29 3.31812302 30 4.30282966 31 4.37486363 32 4.37486363 33 4.62123826 34 4.67464214 35 4.67464214 36 5.71491598 37 5.71491598 38 5.82365547 39 5.82365547 40 6.12086926 41 6.39799249 42 6.39799249 43 6.51958011 44 6.51958011 45 7.48809895 46 7.48809895 47 7.69727536 48 8.00228207 49 8.00228207 50 8.09126540 51 8.09126540 52 8.32468366 53 8.32468366 54 8.42594868 55 8.42594868 56 8.86462689 57 8.87666116 58 9.48960132 59 9.58750347 60 9.58750347 61 9.69165776 62 9.76120788 63 9.76120788 64 10.23231609 65 10.28844198 66 10.28844198 67 10.87590379 68 13.24827600 69 22.55757544 70 26.29416205 Total CPU time for UHF = 6.688 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.833 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 | 0.636103 | 17.309249 | | 2 | 0.699602 | 19.037143 | | 3 | 0.750747 | 20.428873 | | 4 | 0.810276 | 22.048736 | | 5 | 0.936899 | 25.494310 | | 6 | 0.971386 | 26.432764 | | 7 | 0.971386 | 26.432764 | | 8 | 1.074402 | 29.235970 | | 9 | 1.074402 | 29.235970 | | 10 | 1.082108 | 29.445649 | | 11 | 1.224236 | 33.313148 | | 12 | 1.251915 | 34.066342 | | 13 | 1.251915 | 34.066342 | | 14 | 1.278320 | 34.784848 | | 15 | 1.289201 | 35.080933 | | 16 | 1.289201 | 35.080933 | | 17 | 1.559060 | 42.424174 | | 18 | 1.592184 | 43.325521 | | 19 | 1.628124 | 44.303497 | | 20 | 1.728457 | 47.033724 | ------------------------------------------------------------- *** 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| -14.324235 -14.324235| -0.583361 -0.583361| 0.952422 0.952422| -14.879841 -14.879841| | 2| 2.985014 2.985014| -0.354511 -0.354511| 0.984982 0.984982| 2.635827 2.635827| | 3| 6.104638 6.104638| -0.298107 -0.298107| 0.991059 0.991059| 5.809196 5.809196| | 4| 11.170075 11.170075| -0.802512 -0.802512| 0.968981 0.968981| 10.392456 10.392456| | 5| 12.108529 12.108529| -0.637656 -0.637656| 0.981802 0.981802| 11.482477 11.482477| | 6| 12.108529 12.108529| -0.637656 -0.637656| 0.981802 0.981802| 11.482477 11.482477| | 7| 18.988914 18.988914| -1.219466 -1.219466| 0.856429 0.856429| 17.944527 17.944527| | 8| 19.742107 19.742107| -0.809235 -0.809235| 0.962904 0.962904| 18.962892 18.962892| | 9| 19.742107 19.742107| -0.809235 -0.809235| 0.962904 0.962904| 18.962892 18.962892| | 10| 28.099939 28.099939| -0.844921 -0.844921| 0.927251 0.927251| 27.316485 27.316485| | 11| 29.979262 29.979262| -1.109717 -1.109717| 0.772796 0.772796| 29.121677 29.121677| | 12| 34.678289 34.678289| -1.898811 -1.898811| 0.289173 0.289173| 34.129204 34.129204| | 13| 46.534845 46.534845| -1.300241 -1.300241| 0.205200 0.205200| 46.268036 46.268036| | 14| 46.534845 46.534845| -1.300241 -1.300241| 0.205200 0.205200| 46.268036 46.268036| | 15| 51.979909 51.979909| -2.126562 -2.126562| 0.361225 0.361225| 51.211741 51.211741| | 16| 52.221095 52.221095| -1.035548 -1.035548| 0.848000 0.848000| 51.342951 51.342951| | 17| 52.221095 52.221095| -1.035548 -1.035548| 0.848000 0.848000| 51.342951 51.342951| | 18| 57.391557 57.391557| -1.166616 -1.166616| 0.271786 0.271786| 57.074487 57.074487| | 19| 57.391557 57.391557| -1.166616 -1.166616| 0.271786 0.271786| 57.074487 57.074487| | 20| 62.287377 62.287377| -1.139520 -1.139520| 0.817678 0.817678| 61.355616 61.355616| | 21| 62.287377 62.287377| -1.139520 -1.139520| 0.817678 0.817678| 61.355616 61.355616| | 22| 66.268643 66.268643| -1.801483 -1.801483| 0.848017 0.848017| 64.740955 64.740955| | 23| 66.268643 66.268643| -1.801483 -1.801483| 0.848017 0.848017| 64.740955 64.740955| | 24| 67.241361 67.241361| -2.569313 -2.569313| 0.687470 0.687470| 65.475035 65.475035| | 25| 80.362136 80.362136| 0.054574 0.054574| 0.653226 0.653226| 80.397785 80.397785| | 26| 85.478063 85.478063| -2.017581 -2.017581| 0.637818 0.637818| 84.191213 84.191213| | 27| 85.478063 85.478063| -2.017581 -2.017581| 0.637818 0.637818| 84.191213 84.191213| | 28| 87.530563 87.530563| 3.881461 3.881461| 0.151416 0.151416| 88.118279 88.118279| | 29| 90.290726 90.290726| -0.487065 -0.487065| 0.113684 0.113684| 90.235355 90.235355| | 30| 117.085959 117.085959| 7.098113 7.098113| 0.024781 0.024781| 117.261856 117.261856| | 31| 119.046103 119.046103| -1.448040 -1.448040| 0.287475 0.287475| 118.629828 118.629828| | 32| 119.046103 119.046103| -1.448040 -1.448040| 0.287475 0.287475| 118.629828 118.629828| | 33| 125.750298 125.750298| -0.606795 -0.606795| 0.806672 0.806672| 125.260814 125.260814| | 34| 127.203492 127.203492| -1.766934 -1.766934| 0.733299 0.733299| 125.907801 125.907801| | 35| 127.203492 127.203492| -1.766934 -1.766934| 0.733299 0.733299| 125.907801 125.907801| | 36| 155.510785 155.510785| -1.438862 -1.438862| 0.803770 0.803770| 154.354271 154.354271| | 37| 155.510785 155.510785| -1.438862 -1.438862| 0.803770 0.803770| 154.354271 154.354271| | 38| 158.469737 158.469737| -1.015015 -1.015015| 0.938987 0.938987| 157.516651 157.516651| | 39| 158.469737 158.469737| -1.015015 -1.015015| 0.938987 0.938987| 157.516651 157.516651| | 40| 166.557336 166.557336| -0.213674 -0.213674| 0.656605 0.656605| 166.417037 166.417037| | 41| 174.098243 174.098243| -2.721922 -2.721922| 0.722971 0.722971| 172.130372 172.130372| | 42| 174.098243 174.098243| -2.721922 -2.721922| 0.722971 0.722971| 172.130372 172.130372| | 43| 177.406811 177.406811| -2.591671 -2.591671| 0.480415 0.480415| 176.161733 176.161733| | 44| 177.406811 177.406811| -2.591671 -2.591671| 0.480415 0.480415| 176.161733 176.161733| | 45| 203.761551 203.761551| -1.465673 -1.465673| 0.321217 0.321217| 203.290752 203.290752| | 46| 203.761551 203.761551| -1.465673 -1.465673| 0.321217 0.321217| 203.290752 203.290752| | 47| 209.453531 209.453531| -1.814038 -1.814038| 0.631759 0.631759| 208.307496 208.307496| | 48| 217.753186 217.753186| -1.594773 -1.594773| 0.832056 0.832056| 216.426246 216.426246| | 49| 217.753186 217.753186| -1.594773 -1.594773| 0.832056 0.832056| 216.426246 216.426246| | 50| 220.174546 220.174546| -4.446541 -4.446541| 0.320388 0.320388| 218.749930 218.749930| | 51| 220.174546 220.174546| -4.446541 -4.446541| 0.320388 0.320388| 218.749930 218.749930| | 52| 226.526181 226.526181| -3.403776 -3.403776| 0.669505 0.669505| 224.247334 224.247334| | 53| 226.526181 226.526181| -3.403776 -3.403776| 0.669505 0.669505| 224.247334 224.247334| | 54| 229.281742 229.281742| -3.171620 -3.171620| 0.734269 0.734269| 226.952920 226.952920| | 55| 229.281742 229.281742| -3.171620 -3.171620| 0.734269 0.734269| 226.952920 226.952920| | 56| 241.218784 241.218784| -1.210896 -1.210896| 0.824976 0.824976| 240.219824 240.219824| | 57| 241.546253 241.546253| -0.510828 -0.510828| 0.638158 0.638158| 241.220265 241.220265| | 58| 258.225205 258.225205| -5.017709 -5.017709| 0.537040 0.537040| 255.530494 255.530494| | 59| 260.889258 260.889258| 6.428445 6.428445| 0.028547 0.028547| 261.072771 261.072771| | 60| 260.889258 260.889258| 6.428445 6.428445| 0.028547 0.028547| 261.072771 261.072771| | 61| 263.723441 263.723441| -3.713858 -3.713858| 0.731562 0.731562| 261.006523 261.006523| | 62| 265.615996 265.615996| -2.835186 -2.835186| 0.841352 0.841352| 263.230608 263.230608| | 63| 265.615996 265.615996| -2.835186 -2.835186| 0.841352 0.841352| 263.230608 263.230608| | 64| 278.435503 278.435503| -0.773487 -0.773487| 0.631315 0.631315| 277.947189 277.947189| | 65| 279.962766 279.962766| -5.501650 -5.501650| 0.215769 0.215769| 278.775682 278.775682| | 66| 279.962766 279.962766| -5.501650 -5.501650| 0.215769 0.215769| 278.775682 278.775682| | 67| 295.948416 295.948416| 5.599726 5.599726| 0.258815 0.258815| 297.397709 297.397709| | 68| 360.503952 360.503952| -1.031846 -1.031846| 0.735410 0.735410| 359.745122 359.745122| | 69| 613.822893 613.822893| -0.993228 -0.993228| 0.966924 0.966924| 612.862517 612.862517| | 70| 715.500594 715.500594| -2.788940 -2.788940| 0.455735 0.455735| 714.229576 714.229576| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: -14.879841 eV UG0W0 LUMO energy: 2.635827 eV UG0W0 HOMO-LUMO gap : 17.515668 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -1.160387 au RPA@UG0W0 correlation energy: -0.057918 au GM@UG0W0 total energy : -1.209595 au GM@UG0W0 correlation energy: -0.107126 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.272739 | 7.421610 | | 2 | 0.430789 | 11.722369 | | 3 | 0.467939 | 12.733267 | | 4 | 0.550576 | 14.981936 | | 5 | 0.567759 | 15.449510 | | 6 | 0.567759 | 15.449510 | | 7 | 0.600118 | 16.330053 | | 8 | 0.688988 | 18.748326 | | 9 | 0.688988 | 18.748326 | | 10 | 0.719153 | 19.569163 | | 11 | 0.846304 | 23.029095 | | 12 | 0.887855 | 24.159769 | | 13 | 0.887855 | 24.159769 | | 14 | 0.905766 | 24.647154 | | 15 | 0.929730 | 25.299248 | | 16 | 0.929730 | 25.299248 | | 17 | 1.213449 | 33.019618 | | 18 | 1.218703 | 33.162586 | | 19 | 1.248987 | 33.986666 | | 20 | 1.320437 | 35.930911 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -1.506877 2.270677 0.652122 3 0.000000 -0.000000 0.000001 0.000000 0.000000 4 -0.000000 -0.000000 -0.000000 0.000000 0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.000000 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 -0.000000 0.000000 0.000000 0.000000 0.000000 8 1.295653 -0.073400 -0.000000 1.684105 0.773552 9 -0.073400 -1.295653 -0.000000 1.684105 0.773552 10 0.000000 -0.000000 0.737944 0.544562 0.261082 11 -0.000000 -0.000000 -0.000001 0.000000 0.000000 12 -0.000001 -0.000000 0.000000 0.000000 0.000000 13 -0.000000 0.000001 0.000000 0.000000 0.000000 14 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 -0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 -0.013926 0.000194 0.000161 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 7.421610 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.650248 1A -> 4A = 0.273516 1B -> 2B = 0.650248 1B -> 4B = -0.273516 ------------------------------------------------------------- Excitation n. 2: 11.722369 eV f = 0.6521 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.706240 1B -> 2B = 0.706240 ------------------------------------------------------------- Excitation n. 3: 12.733267 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.701271 1B -> 3B = -0.701271 ------------------------------------------------------------- Excitation n. 4: 14.981936 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706976 1B -> 3B = -0.706976 ------------------------------------------------------------- Excitation n. 5: 15.449510 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.662000 1A -> 6A = -0.244059 1B -> 5B = 0.626697 1B -> 6B = -0.324131 ------------------------------------------------------------- Excitation n. 6: 15.449510 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.244059 1A -> 6A = -0.662000 1B -> 5B = -0.324131 1B -> 6B = -0.626697 ------------------------------------------------------------- Excitation n. 7: 16.330053 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.277621 1A -> 4A = -0.644219 1B -> 2B = 0.277621 1B -> 4B = 0.644219 ------------------------------------------------------------- Excitation n. 8: 18.748326 eV f = 0.7736 = 0.0000 ------------------------------------------------------------- 1A -> 5A = 0.706520 1B -> 5B = -0.697589 1B -> 6B = 0.115490 ------------------------------------------------------------- Excitation n. 9: 18.748326 eV f = 0.7736 = 0.0000 ------------------------------------------------------------- 1A -> 6A = 0.706520 1B -> 5B = -0.115490 1B -> 6B = -0.697589 ------------------------------------------------------------- Excitation n. 10: 19.569163 eV f = 0.2611 = 0.0000 ------------------------------------------------------------- 1A -> 4A = 0.706826 1B -> 4B = 0.706826 ------------------------------------------------------------- Excitation n. 11: 23.029095 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = 0.703093 1B -> 7B = -0.703093 ------------------------------------------------------------- Excitation n. 12: 24.159769 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.691338 1A -> 9A = -0.144091 1B -> 8B = 0.704298 ------------------------------------------------------------- Excitation n. 13: 24.159769 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.144091 1A -> 9A = 0.691338 1B -> 9B = 0.704298 ------------------------------------------------------------- Excitation n. 14: 24.647154 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.705129 1B -> 7B = -0.705129 ------------------------------------------------------------- Excitation n. 15: 25.299248 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.706877 1B -> 8B = -0.699638 1B -> 9B = -0.101237 ------------------------------------------------------------- Excitation n. 16: 25.299248 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 9A = 0.706877 1B -> 8B = 0.101237 1B -> 9B = -0.699638 ------------------------------------------------------------- Excitation n. 17: 33.019618 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = 0.700354 1B -> 10B = -0.700354 ------------------------------------------------------------- Excitation n. 18: 33.162586 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.701959 1B -> 11B = -0.701959 ------------------------------------------------------------- Excitation n. 19: 33.986666 eV f = 0.0002 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.704950 1B -> 10B = 0.704950 ------------------------------------------------------------- Excitation n. 20: 35.930911 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = 0.705240 1B -> 11B = 0.705240 Thomas-Reiche-Kuhn sum rule = 2.460470 ------------------------------------------------------------------------------- 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 = -1.1024695342 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.534 seconds Total CPU time for QuAcK = 24.262 seconds