210 significant shell pairs computed in 0.000101 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.640885 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 2.0786987380 ------------------ Nuclear repulsion energy = 0.4810701915 ------------------ 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 = 1.112 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0365231397 | -0.6525601547 | 1.000000 | | 2 | -1.0804995126 | -0.5776914973 | 0.018402 | | 3 | -1.0824238542 | -0.5620026060 | 0.006285 | | 4 | -1.0826400201 | -0.5582358233 | 0.004351 | | 5 | -1.0827534812 | -0.5570140702 | 0.003766 | | 6 | -1.0828443592 | -0.5564064220 | 0.003398 | | 7 | -1.0829201754 | -0.5559895451 | 0.003101 | | 8 | -1.0829838039 | -0.5556598813 | 0.002840 | | 9 | -1.0830373586 | -0.5553863258 | 0.002606 | | 10 | -1.0830825377 | -0.5551557882 | 0.002395 | | 11 | -1.0831207247 | -0.5549604559 | 0.002202 | | 12 | -1.0831530544 | -0.5547945783 | 0.002027 | | 13 | -1.0831804634 | -0.5546535400 | 0.001867 | | 14 | -1.0832037280 | -0.5545335204 | 0.001720 | | 15 | -1.0832234947 | -0.5544313200 | 0.001586 | | 16 | -1.0832403039 | -0.5543442464 | 0.001462 | | 17 | -1.0832546084 | -0.5542700270 | 0.001349 | | 18 | -1.0832667891 | -0.5542067397 | 0.001245 | | 19 | -1.0832771668 | -0.5541527567 | 0.001149 | | 20 | -1.0832860123 | -0.5541066972 | 0.001061 | | 21 | -1.0832935549 | -0.5540673888 | 0.000980 | | 22 | -1.0832999884 | -0.5540338351 | 0.000905 | | 23 | -1.0833054776 | -0.5540051888 | 0.000836 | | 24 | -1.0833101622 | -0.5539807283 | 0.000772 | | 25 | -1.0833141609 | -0.5539598396 | 0.000713 | | 26 | -1.0833175748 | -0.5539419990 | 0.000659 | | 27 | -1.0833204898 | -0.5539267603 | 0.000609 | | 28 | -1.0833229792 | -0.5539137432 | 0.000563 | | 29 | -1.0833251052 | -0.5539026229 | 0.000520 | | 30 | -1.0833269212 | -0.5538931225 | 0.000481 | | 31 | -1.0833284725 | -0.5538850056 | 0.000444 | | 32 | -1.0833297977 | -0.5538780705 | 0.000411 | | 33 | -1.0833309298 | -0.5538721449 | 0.000379 | | 34 | -1.0833318971 | -0.5538670817 | 0.000351 | | 35 | -1.0833327236 | -0.5538627552 | 0.000324 | | 36 | -1.0833334297 | -0.5538590583 | 0.000300 | | 37 | -1.0833340331 | -0.5538558991 | 0.000277 | | 38 | -1.0833345486 | -0.5538531995 | 0.000256 | | 39 | -1.0833349892 | -0.5538508926 | 0.000237 | | 40 | -1.0833353657 | -0.5538489212 | 0.000219 | | 41 | -1.0833356874 | -0.5538472365 | 0.000202 | | 42 | -1.0833359623 | -0.5538457968 | 0.000187 | | 43 | -1.0833361972 | -0.5538445664 | 0.000173 | | 44 | -1.0833363980 | -0.5538435150 | 0.000160 | | 45 | -1.0833365695 | -0.5538426165 | 0.000148 | | 46 | -1.0833367162 | -0.5538418486 | 0.000137 | | 47 | -1.0833368415 | -0.5538411923 | 0.000126 | | 48 | -1.0833369485 | -0.5538406315 | 0.000117 | | 49 | -1.0833370400 | -0.5538401522 | 0.000108 | | 50 | -1.0833371182 | -0.5538397426 | 0.000100 | | 51 | -1.0833371851 | -0.5538393926 | 0.000092 | | 52 | -1.0833372422 | -0.5538390934 | 0.000085 | | 53 | -1.0833372910 | -0.5538388378 | 0.000079 | | 54 | -1.0833373327 | -0.5538386193 | 0.000073 | | 55 | -1.0833373684 | -0.5538384326 | 0.000067 | | 56 | -1.0833373988 | -0.5538382730 | 0.000062 | | 57 | -1.0833374249 | -0.5538381366 | 0.000058 | | 58 | -1.0833374471 | -0.5538380201 | 0.000053 | | 59 | -1.0833374661 | -0.5538379205 | 0.000049 | | 60 | -1.0833374824 | -0.5538378354 | 0.000045 | | 61 | -1.0833374963 | -0.5538377626 | 0.000042 | | 62 | -1.0833375081 | -0.5538377004 | 0.000039 | | 63 | -1.0833375183 | -0.5538376473 | 0.000036 | | 64 | -1.0833375270 | -0.5538376019 | 0.000033 | | 65 | -1.0833375344 | -0.5538375631 | 0.000031 | | 66 | -1.0833375407 | -0.5538375299 | 0.000028 | | 67 | -1.0833375461 | -0.5538375016 | 0.000026 | | 68 | -1.0833375507 | -0.5538374774 | 0.000024 | | 69 | -1.0833375547 | -0.5538374567 | 0.000022 | | 70 | -1.0833375581 | -0.5538374390 | 0.000021 | | 71 | -1.0833375609 | -0.5538374239 | 0.000019 | | 72 | -1.0833375634 | -0.5538374109 | 0.000018 | | 73 | -1.0833375655 | -0.5538373999 | 0.000016 | | 74 | -1.0833375673 | -0.5538373905 | 0.000015 | | 75 | -1.0833375689 | -0.5538373824 | 0.000014 | | 76 | -1.0833375702 | -0.5538373755 | 0.000013 | | 77 | -1.0833375713 | -0.5538373696 | 0.000012 | | 78 | -1.0833375723 | -0.5538373646 | 0.000011 | | 79 | -1.0833375731 | -0.5538373603 | 0.000010 | | 80 | -1.0833375738 | -0.5538373566 | 0.000009 | | 81 | -1.0833375744 | -0.5538373534 | 0.000009 | | 82 | -1.0833375749 | -0.5538373508 | 0.000008 | | 83 | -1.0833375753 | -0.5538373485 | 0.000007 | | 84 | -1.0833375757 | -0.5538373465 | 0.000007 | | 85 | -1.0833375760 | -0.5538373448 | 0.000006 | | 86 | -1.0833375763 | -0.5538373434 | 0.000006 | | 87 | -1.0833375765 | -0.5538373422 | 0.000005 | | 88 | -1.0833375767 | -0.5538373411 | 0.000005 | | 89 | -1.0833375769 | -0.5538373402 | 0.000005 | | 90 | -1.0833375771 | -0.5538373395 | 0.000004 | | 91 | -1.0833375772 | -0.5538373388 | 0.000004 | | 92 | -1.0833375773 | -0.5538373383 | 0.000004 | | 93 | -1.0833375774 | -0.5538373378 | 0.000003 | | 94 | -1.0833375775 | -0.5538373374 | 0.000003 | | 95 | -1.0833375775 | -0.5538373370 | 0.000003 | | 96 | -1.0833375776 | -0.5538373367 | 0.000003 | | 97 | -1.0833375776 | -0.5538373365 | 0.000002 | | 98 | -1.0833375777 | -0.5538373363 | 0.000002 | | 99 | -1.0833375777 | -0.5538373361 | 0.000002 | | 100 | -1.0833375777 | -0.5538373359 | 0.000002 | | 101 | -1.0833375778 | -0.5538373358 | 0.000002 | | 102 | -1.0833375778 | -0.5538373357 | 0.000002 | | 103 | -1.0833375778 | -0.5538373356 | 0.000002 | | 104 | -1.0833375778 | -0.5538373355 | 0.000001 | | 105 | -1.0833375778 | -0.5538373354 | 0.000001 | | 106 | -1.0833375778 | -0.5538373353 | 0.000001 | | 107 | -1.0833375779 | -0.5538373353 | 0.000001 | | 108 | -1.0833375779 | -0.5538373352 | 0.000001 | | 109 | -1.0833375779 | -0.5538373352 | 0.000001 | | 110 | -1.0833375779 | -0.5538373352 | 0.000001 | | 111 | -1.0833375779 | -0.5538373351 | 0.000001 | | 112 | -1.0833375779 | -0.5538373351 | 0.000001 | | 113 | -1.0833375779 | -0.5538373351 | 0.000001 | | 114 | -1.0833375779 | -0.5538373351 | 0.000001 | | 115 | -1.0833375779 | -0.5538373351 | 0.000001 | | 116 | -1.0833375779 | -0.5538373351 | 0.000001 | | 117 | -1.0833375779 | -0.5538373350 | 0.000001 | | 118 | -1.0833375779 | -0.5538373350 | 0.000000 | | 119 | -1.0833375779 | -0.5538373350 | 0.000000 | | 120 | -1.0833375779 | -0.5538373350 | 0.000000 | | 121 | -1.0833375779 | -0.5538373350 | 0.000000 | | 122 | -1.0833375779 | -0.5538373350 | 0.000000 | | 123 | -1.0833375779 | -0.5538373350 | 0.000000 | | 124 | -1.0833375779 | -0.5538373350 | 0.000000 | | 125 | -1.0833375779 | -0.5538373350 | 0.000000 | | 126 | -1.0833375779 | -0.5538373350 | 0.000000 | | 127 | -1.0833375779 | -0.5538373350 | 0.000000 | | 128 | -1.0833375779 | -0.5538373350 | 0.000000 | | 129 | -1.0833375779 | -0.5538373350 | 0.000000 | | 130 | -1.0833375779 | -0.5538373350 | 0.000000 | | 131 | -1.0833375779 | -0.5538373350 | 0.000000 | | 132 | -1.0833375779 | -0.5538373350 | 0.000000 | | 133 | -1.0833375779 | -0.5538373350 | 0.000000 | | 134 | -1.0833375779 | -0.5538373350 | 0.000000 | | 135 | -1.0833375779 | -0.5538373350 | 0.000000 | | 136 | -1.0833375779 | -0.5538373350 | 0.000000 | | 137 | -1.0833375779 | -0.5538373350 | 0.000000 | | 138 | -1.0833375779 | -0.5538373350 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.1182451044 au One-electron a energy: -1.0591225522 au One-electron b energy: -1.0591225522 au Kinetic energy: 0.8657414080 au Kinetic a energy: 0.4328707040 au Kinetic b energy: 0.4328707040 au Potential energy: -2.9839865124 au Potential a energy: -1.4919932562 au Potential b energy: -1.4919932562 au ------------------------------------------------- Two-electron energy: 0.5538373350 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.5538373350 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.1076746700 au Hartree aa energy: 0.2769186675 au Hartree ab energy: 0.5538373350 au Hartree bb energy: 0.2769186675 au Exchange energy: -0.5538373350 au Exchange a energy: -0.2769186675 au Exchange b energy: -0.2769186675 au ------------------------------------------------- Electronic energy: -1.5644077694 au Nuclear repulsion: 0.4810701915 au UHF energy: -1.0833375779 au ------------------------------------------------- UHF HOMO a energy: -13.749511 eV UHF LUMO a energy: 2.560041 eV UHF HOMOa-LUMOa gap: 16.309553 eV ------------------------------------------------- UHF HOMO b energy: -13.749511 eV UHF LUMO b energy: 2.560041 eV UHF HOMOb-LUMOb gap : 16.309553 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 0.69626721 -0.51521485 0.10229806 0.21462811 0.00000000 2 -0.02784803 -0.05944994 0.19778269 -0.30363374 0.00000000 3 -0.07273066 0.52610789 -1.73061338 1.95823446 0.00000000 4 -0.05744619 -1.54889554 1.13318449 -2.60403596 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256 6 0.00000000 0.00000000 0.00000000 0.00000000 0.47264554 7 0.00590519 -0.02576265 -0.02185311 -0.12558990 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696552 9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69795136 10 -0.00313690 0.10699264 0.06192120 0.41982664 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00870981 12 0.00000000 0.00000000 0.00000000 0.00000000 0.87169871 13 0.02559573 -0.05125876 -0.02805502 -0.45415961 0.00000000 14 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005148 17 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00515234 19 0.00189588 -0.00630778 0.01676947 -0.01840383 0.00000000 20 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008845 23 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00885229 25 0.00449484 -0.08425316 0.18240726 -0.31012131 0.00000000 26 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023 27 0.00000000 0.00000000 0.00000000 0.00000000 0.30660436 28 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000 29 0.00000000 0.00000000 0.00000000 0.00000000 0.00306352 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722 32 0.00000000 0.00000000 0.00000000 0.00000000 0.68558820 33 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.31197917 35 0.00567197 -0.05292288 -0.03064732 -0.21987030 0.00000000 36 0.69626377 0.51521689 0.10229818 -0.21462828 0.00000000 37 -0.02784818 0.05945000 0.19778215 0.30363479 0.00000000 38 -0.07273121 -0.52611102 -1.73060841 -1.95824033 0.00000000 39 -0.05744666 1.54889785 1.13317518 2.60403881 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256 41 0.00000000 0.00000000 0.00000000 0.00000000 0.47264507 42 -0.00590521 -0.02576278 0.02185339 -0.12558959 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696551 44 0.00000000 0.00000000 0.00000000 0.00000000 -1.69794973 45 0.00313691 0.10699302 -0.06192216 0.41982566 0.00000000 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00870979 47 0.00000000 0.00000000 0.00000000 0.00000000 0.87169726 48 -0.02559577 -0.05125922 0.02805579 -0.45415887 0.00000000 49 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005148 52 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000 53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00515235 54 0.00189589 0.00630781 0.01676942 0.01840389 0.00000000 55 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00000000 0.00000000 0.00000000 0.00000000 0.00008845 58 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000 59 0.00000000 0.00000000 0.00000000 0.00000000 0.00885231 60 0.00449484 0.08425346 0.18240654 0.31012198 0.00000000 61 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023 62 0.00000000 0.00000000 0.00000000 0.00000000 0.30660407 63 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000 64 0.00000000 0.00000000 0.00000000 0.00000000 0.00306351 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722 67 0.00000000 0.00000000 0.00000000 0.00000000 0.68558753 68 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000 69 0.00000000 0.00000000 0.00000000 0.00000000 0.31197887 70 -0.00567198 -0.05292305 0.03064782 -0.21986986 0.00000000 6 7 8 9 10 1 0.00000000 0.16789000 0.00000000 0.00000000 -0.35996464 2 0.00000000 0.10563398 0.00000000 0.00000000 0.04787704 3 0.00000000 -1.14944151 0.00000000 0.00000000 -5.17605937 4 0.00000000 0.41567886 0.00000000 0.00000000 -1.03391921 5 -0.47264554 0.00000000 -0.13408027 -0.63454738 0.00000000 6 0.00472256 0.00000000 0.63454738 -0.13408027 0.00000000 7 0.00000000 0.63521322 0.00000000 0.00000000 -0.48865419 8 1.69795136 0.00000000 0.49206362 2.32873692 0.00000000 9 -0.01696552 0.00000000 -2.32873692 0.49206362 0.00000000 10 0.00000000 -2.26580472 0.00000000 0.00000000 1.73997089 11 -0.87169871 0.00000000 -0.33209641 -1.57167720 0.00000000 12 0.00870981 0.00000000 1.57167720 -0.33209641 0.00000000 13 0.00000000 1.28963623 0.00000000 0.00000000 -4.57910238 14 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 -0.00515234 0.00000000 0.00154655 0.00731919 0.00000000 17 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525 18 0.00005148 0.00000000 -0.00731919 0.00154655 0.00000000 19 0.00000000 -0.00118564 0.00000000 0.00000000 0.01305723 20 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00885229 0.00000000 -0.00520376 -0.02462730 0.00000000 23 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622 24 -0.00008845 0.00000000 0.02462730 -0.00520376 0.00000000 25 0.00000000 0.09711117 0.00000000 0.00000000 -0.57858849 26 -0.68558820 0.00000000 -0.19425414 -0.91932579 0.00000000 27 0.00306352 0.00000000 0.41113499 -0.08687309 0.00000000 28 0.00000000 0.41279378 0.00000000 0.00000000 -0.30420549 29 -0.30660436 0.00000000 -0.08687309 -0.41113499 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 -0.31197917 0.00000000 -0.08730309 -0.41316999 0.00000000 32 0.00685023 0.00000000 0.91932579 -0.19425414 0.00000000 33 0.00000000 0.41279378 0.00000000 0.00000000 -0.30420549 34 0.00311722 0.00000000 0.41316999 -0.08730309 0.00000000 35 0.00000000 0.90553599 0.00000000 0.00000000 -0.85408911 36 0.00000000 0.16788957 0.00000000 0.00000000 0.35996190 37 0.00000000 0.10563417 0.00000000 0.00000000 -0.04787856 38 0.00000000 -1.14944412 0.00000000 0.00000000 5.17606598 39 0.00000000 0.41567929 0.00000000 0.00000000 1.03391868 40 -0.47264507 0.00000000 0.13408042 0.63454809 0.00000000 41 0.00472256 0.00000000 -0.63454809 0.13408042 0.00000000 42 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0.35324519 -3.25308076 -3.74750021 24 -0.16653706 0.00000000 0.00000000 0.00000000 0.00000000 25 0.00000000 0.90320791 3.81039020 -3.35098554 -3.06575771 26 0.14693113 0.00000000 0.00000000 0.00000000 0.00000000 27 -1.43779453 0.00000000 0.00000000 0.00000000 0.00000000 28 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325 29 0.06570960 0.00000000 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.08739061 0.00000000 0.00000000 0.00000000 0.00000000 32 -3.21500631 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325 34 -1.91219770 0.00000000 0.00000000 0.00000000 0.00000000 35 0.00000000 2.11807993 -0.14727005 0.05506252 2.23240619 36 0.00000000 4.50313507 -0.03303869 -54.60129506 59.80976044 37 0.00000000 -1.42534007 -1.04473769 26.73898439 -28.50181898 38 0.00000000 -2.89526996 -0.85512503 31.86599862 -37.34408617 39 0.00000000 -1.19358702 -0.32770153 15.49024136 -16.62574719 40 -0.04028788 0.00000000 0.00000000 0.00000000 0.00000000 41 0.88154085 0.00000000 0.00000000 0.00000000 0.00000000 42 0.00000000 0.06054692 -1.94391542 -0.02371725 0.89974858 43 0.27243694 0.00000000 0.00000000 0.00000000 0.00000000 44 -5.96120440 0.00000000 0.00000000 0.00000000 0.00000000 45 0.00000000 2.88003565 7.47281622 0.14730244 -3.16259988 46 -0.02625232 0.00000000 0.00000000 0.00000000 0.00000000 47 0.57442806 0.00000000 0.00000000 0.00000000 0.00000000 48 0.00000000 -0.47457638 1.57041468 0.05031534 1.46384726 49 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 0.00911299 0.00000000 0.00000000 0.00000000 0.00000000 52 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537 53 -0.19940181 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 -0.63815230 -1.43033588 -3.61109774 3.31973719 55 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00761102 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015 59 -0.16653704 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 0.90320771 -3.81039022 -3.35098560 3.06575765 61 -0.14693100 0.00000000 0.00000000 0.00000000 0.00000000 62 1.43779329 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325 64 -0.06570954 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.08739055 0.00000000 0.00000000 0.00000000 0.00000000 67 3.21500354 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325 69 1.91219650 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 -2.11807962 -0.14727013 -0.05506256 2.23240619 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.50528522 2 0.09407979 3 0.22948663 4 0.38693830 5 0.44051552 6 0.44051552 7 0.67709347 8 0.70932028 9 0.70932028 10 1.01548358 11 1.12087362 12 1.25758235 13 1.71587057 14 1.71587057 15 1.85241090 16 1.92048249 17 1.92048249 18 2.06990858 19 2.06990858 20 2.20919713 21 2.20919713 22 2.38561847 23 2.38561847 24 2.43791268 25 2.93289831 26 3.07415610 27 3.07415610 28 3.18408567 29 3.21132706 30 4.33469504 31 4.40475284 32 4.40475284 33 4.41817845 34 4.61846568 35 4.61846568 36 5.58100382 37 5.63664323 38 5.63664323 39 5.88790003 40 5.88790003 41 6.16522092 42 6.16522092 43 6.29657372 44 6.29657372 45 7.19186886 46 7.19186886 47 7.27176874 48 8.10350533 49 8.10350533 50 8.27949749 51 8.27949749 52 8.28238288 53 8.28238288 54 8.42223041 55 8.42223041 56 8.66239787 57 8.98967263 58 9.07947101 59 9.07947101 60 9.54404598 61 9.71297786 62 9.71297786 63 9.75518668 64 9.86423713 65 9.94905082 66 9.94905082 67 10.59460310 68 12.40482248 69 22.55429701 70 25.81276220 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.50528522 2 0.09407979 3 0.22948663 4 0.38693830 5 0.44051552 6 0.44051552 7 0.67709347 8 0.70932028 9 0.70932028 10 1.01548358 11 1.12087362 12 1.25758235 13 1.71587057 14 1.71587057 15 1.85241090 16 1.92048249 17 1.92048249 18 2.06990858 19 2.06990858 20 2.20919713 21 2.20919713 22 2.38561847 23 2.38561847 24 2.43791268 25 2.93289831 26 3.07415610 27 3.07415610 28 3.18408567 29 3.21132706 30 4.33469504 31 4.40475284 32 4.40475284 33 4.41817845 34 4.61846568 35 4.61846568 36 5.58100382 37 5.63664323 38 5.63664323 39 5.88790003 40 5.88790003 41 6.16522092 42 6.16522092 43 6.29657372 44 6.29657372 45 7.19186886 46 7.19186886 47 7.27176874 48 8.10350533 49 8.10350533 50 8.27949749 51 8.27949749 52 8.28238288 53 8.28238288 54 8.42223041 55 8.42223041 56 8.66239787 57 8.98967263 58 9.07947101 59 9.07947101 60 9.54404598 61 9.71297786 62 9.71297786 63 9.75518668 64 9.86423713 65 9.94905082 66 9.94905082 67 10.59460310 68 12.40482248 69 22.55429701 70 25.81276220 Total CPU time for UHF = 11.270 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.182 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.188168 | 5.120317 | | 2 | 0.384166 | 10.453679 | | 3 | 0.428353 | 11.656068 | | 4 | 0.515400 | 14.024740 | | 5 | 0.527053 | 14.341841 | | 6 | 0.527053 | 14.341841 | | 7 | 0.559280 | 15.218779 | | 8 | 0.650655 | 17.705222 | | 9 | 0.650655 | 17.705222 | | 10 | 0.663344 | 18.050521 | | 11 | 0.806551 | 21.947359 | | 12 | 0.848401 | 23.086172 | | 13 | 0.848401 | 23.086172 | | 14 | 0.872383 | 23.738761 | | 15 | 0.893871 | 24.323478 | | 16 | 0.893871 | 24.323478 | | 17 | 1.170925 | 31.862496 | | 18 | 1.201320 | 32.689575 | | 19 | 1.210856 | 32.949068 | | 20 | 1.297354 | 35.302792 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.678575 2.817615 0.721620 3 0.000000 -0.000000 0.000004 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 -0.905826 0.979130 0.000000 1.779216 0.771770 9 -0.979130 -0.905826 -0.000000 1.779216 0.771770 10 -0.000000 -0.000000 0.603023 0.363637 0.160811 11 0.000000 -0.000000 -0.000002 0.000000 0.000000 12 0.000000 0.000001 -0.000000 0.000000 0.000000 13 0.000001 -0.000000 -0.000000 0.000000 0.000000 14 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 -0.000000 0.000000 0.000000 0.000000 0.000000 16 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 0.000000 -0.000000 0.000000 0.000000 0.000000 19 -0.000000 -0.000000 0.037590 0.001413 0.001141 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 5.120317 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.642147 1A -> 4A = 0.288554 1B -> 2B = -0.642147 1B -> 4B = -0.288554 ------------------------------------------------------------- Excitation n. 2: 10.453679 eV f = 0.7216 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.706740 1B -> 2B = -0.706740 ------------------------------------------------------------- Excitation n. 3: 11.656068 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.699404 1B -> 3B = -0.699404 ------------------------------------------------------------- Excitation n. 4: 14.024740 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = -0.706890 1B -> 3B = -0.706890 ------------------------------------------------------------- Excitation n. 5: 14.341841 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = 0.563018 1A -> 6A = -0.423913 1B -> 5B = 0.352777 1B -> 6B = -0.610114 ------------------------------------------------------------- Excitation n. 6: 14.341841 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 5A = -0.423913 1A -> 6A = -0.563018 1B -> 5B = 0.610114 1B -> 6B = 0.352777 ------------------------------------------------------------- Excitation n. 7: 15.218779 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = 0.295476 1A -> 4A = 0.634420 1B -> 2B = 0.295476 1B -> 4B = -0.634420 ------------------------------------------------------------- Excitation n. 8: 17.705222 eV f = 0.7718 = 0.0000 ------------------------------------------------------------- 1A -> 5A = 0.514174 1A -> 6A = 0.485302 1B -> 5B = 0.543874 1B -> 6B = 0.451767 ------------------------------------------------------------- Excitation n. 9: 17.705222 eV f = 0.7718 = 0.0000 ------------------------------------------------------------- 1A -> 5A = -0.485302 1A -> 6A = 0.514174 1B -> 5B = 0.451767 1B -> 6B = -0.543874 ------------------------------------------------------------- Excitation n. 10: 18.050521 eV f = 0.1608 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.706545 1B -> 4B = -0.706545 ------------------------------------------------------------- Excitation n. 11: 21.947359 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.701232 1B -> 7B = 0.701232 ------------------------------------------------------------- Excitation n. 12: 23.086172 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = 0.651927 1A -> 9A = -0.270284 1B -> 8B = 0.691669 1B -> 9B = -0.140198 ------------------------------------------------------------- Excitation n. 13: 23.086172 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.270284 1A -> 9A = -0.651927 1B -> 8B = -0.140198 1B -> 9B = -0.691669 ------------------------------------------------------------- Excitation n. 14: 23.738761 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = -0.705290 1B -> 7B = -0.705290 ------------------------------------------------------------- Excitation n. 15: 24.323478 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.619204 1A -> 9A = 0.340706 1B -> 8B = -0.542342 1B -> 9B = -0.453166 ------------------------------------------------------------- Excitation n. 16: 24.323478 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = -0.340706 1A -> 9A = 0.619204 1B -> 8B = 0.453166 1B -> 9B = -0.542342 ------------------------------------------------------------- Excitation n. 17: 31.862496 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 10A = -0.695412 1B -> 10B = -0.695412 ------------------------------------------------------------- Excitation n. 18: 32.689575 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = 0.700063 1B -> 11B = -0.700063 ------------------------------------------------------------- Excitation n. 19: 32.949068 eV f = 0.0011 = 0.0000 ------------------------------------------------------------- 1A -> 10A = -0.705881 1B -> 10B = 0.705881 ------------------------------------------------------------- Excitation n. 20: 35.302792 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 11A = -0.705268 1B -> 11B = -0.705268 Thomas-Reiche-Kuhn sum rule = 2.427113 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 27.573 seconds