210 significant shell pairs computed in 0.000096 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.972044 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 6.3305825203 ------------------ Nuclear repulsion energy = 0.1579633465 ------------------ 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 = 0.838 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7978985644 | -0.3951285986 | 1.000000 | | 2 | -0.8681431644 | -0.4109306846 | 0.085378 | | 3 | -0.9594772767 | -0.5219470634 | 0.071663 | | 4 | -0.9938884725 | -0.5872768770 | 0.027274 | | 5 | -0.9991459951 | -0.6104313287 | 0.008823 | | 6 | -0.9998301842 | -0.6190947949 | 0.003611 | | 7 | -0.9999225091 | -0.6225082299 | 0.001474 | | 8 | -0.9999356581 | -0.6238717160 | 0.000596 | | 9 | -0.9999376065 | -0.6244169907 | 0.000240 | | 10 | -0.9999379024 | -0.6246346808 | 0.000096 | | 11 | -0.9999379480 | -0.6247214176 | 0.000038 | | 12 | -0.9999379550 | -0.6247559194 | 0.000015 | | 13 | -0.9999379561 | -0.6247696257 | 0.000006 | | 14 | -0.9999379563 | -0.6247750653 | 0.000002 | | 15 | -0.9999379563 | -0.6247772226 | 0.000001 | | 16 | -0.9999379563 | -0.6247780777 | 0.000000 | | 17 | -0.9999379563 | -0.6247784165 | 0.000000 | | 18 | -0.9999379563 | -0.6247785507 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.3159363693 au One-electron a energy: -0.6579681847 au One-electron b energy: -0.6579681847 au Kinetic energy: 0.9993958567 au Kinetic a energy: 0.4996979283 au Kinetic b energy: 0.4996979283 au Potential energy: -2.3153322260 au Potential a energy: -1.1576661130 au Potential b energy: -1.1576661130 au ------------------------------------------------- Two-electron energy: 0.1580350665 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.1580350665 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7828136172 au Hartree aa energy: 0.3123892753 au Hartree ab energy: 0.1580350665 au Hartree bb energy: 0.3123892753 au Exchange energy: -0.6247785507 au Exchange a energy: -0.3123892753 au Exchange b energy: -0.3123892753 au ------------------------------------------------- Electronic energy: -1.1579013028 au Nuclear repulsion: 0.1579633465 au UHF energy: -0.9999379563 au ------------------------------------------------- UHF HOMO a energy: -13.603873 eV UHF LUMO a energy: 1.268987 eV UHF HOMOa-LUMOa gap: 14.872860 eV ------------------------------------------------- UHF HOMO b energy: -13.603873 eV UHF LUMO b energy: 1.268987 eV UHF HOMOb-LUMOb gap : 14.872860 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.234423 (exact) : 0.000000 : 0.998162 ------------------------------------------------- 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 -1.01068253 0.05724071 0.06143802 0.04898489 0.07920192 2 0.00495463 -0.00419277 0.23760837 0.04960229 0.01301904 3 0.00769268 0.09596864 -2.56386964 -0.38622867 -0.25595694 4 0.00262738 -0.04315629 2.00868653 0.36421055 0.08331653 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00001990 -0.01260266 -0.01719615 -0.13949584 -0.62945207 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00006980 0.04347823 0.06183398 0.50021594 2.27601980 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 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-15.41779269 -15.01341677 40 -0.02337470 -0.21084753 0.00000000 0.00000000 0.00000000 41 0.21084753 -0.02337470 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -0.87638838 -0.03036077 -0.03503445 43 0.14821987 1.33699232 0.00000000 0.00000000 0.00000000 44 -1.33699232 0.14821987 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 5.31329030 0.11456136 0.13030053 46 -0.01165968 -0.10517414 0.00000000 0.00000000 0.00000000 47 0.10517414 -0.01165968 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.45610201 0.00711430 -0.05703310 49 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -0.00026720 -0.00241025 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530 53 0.00241025 -0.00026720 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.02688336 3.55074542 3.46863945 55 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00021812 0.00196750 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562 59 -0.00196750 0.00021812 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.03976910 3.28997447 3.27430535 61 -0.08230205 -0.74239178 0.00000000 0.00000000 0.00000000 62 0.33200770 -0.03680660 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689 64 -0.03680660 -0.33200770 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.03685081 -0.33240653 0.00000000 0.00000000 0.00000000 67 0.74239178 -0.08230205 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689 69 0.33240653 -0.03685081 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 -2.91778793 -0.05808248 -0.05248938 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993312 2 0.04663442 3 0.24910261 4 0.35320199 5 0.45510194 6 0.47725186 7 0.47725186 8 0.54569862 9 0.54569862 10 0.61453536 11 1.12743742 12 1.22268157 13 1.78345485 14 1.82334030 15 1.82334030 16 1.89672169 17 1.89672169 18 1.97391574 19 2.06811831 20 2.06811831 21 2.06827065 22 2.06827065 23 2.08393402 24 2.11288888 25 2.11288888 26 2.11297514 27 2.11297514 28 2.13079051 29 3.05223841 30 3.13895941 31 4.39400234 32 4.42788581 33 4.42788581 34 4.48235771 35 4.48235771 36 4.58371952 37 6.05496540 38 6.05496540 39 6.05496654 40 6.05496654 41 6.05496838 42 6.05496838 43 6.05518882 44 6.08666008 45 6.08666008 46 6.08666015 47 6.08666015 48 6.08666016 49 6.08666016 50 6.08687401 51 8.12078940 52 8.12078940 53 8.12080404 54 8.12080404 55 8.12371148 56 8.16491988 57 8.16491988 58 8.16493348 59 8.16493348 60 8.16816585 61 9.63644185 62 9.68907456 63 9.69935653 64 9.69935653 65 9.70727035 66 9.74417409 67 9.74417409 68 9.78732286 69 22.24276648 70 22.63787315 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993312 2 0.04663442 3 0.24910261 4 0.35320199 5 0.45510194 6 0.47725186 7 0.47725186 8 0.54569862 9 0.54569862 10 0.61453536 11 1.12743742 12 1.22268157 13 1.78345485 14 1.82334030 15 1.82334030 16 1.89672169 17 1.89672169 18 1.97391574 19 2.06811831 20 2.06811831 21 2.06827065 22 2.06827065 23 2.08393402 24 2.11288888 25 2.11288888 26 2.11297514 27 2.11297514 28 2.13079051 29 3.05223841 30 3.13895941 31 4.39400234 32 4.42788581 33 4.42788581 34 4.48235771 35 4.48235771 36 4.58371952 37 6.05496540 38 6.05496540 39 6.05496654 40 6.05496654 41 6.05496838 42 6.05496838 43 6.05518882 44 6.08666008 45 6.08666008 46 6.08666015 47 6.08666015 48 6.08666016 49 6.08666016 50 6.08687401 51 8.12078940 52 8.12078940 53 8.12080404 54 8.12080404 55 8.12371148 56 8.16491988 57 8.16491988 58 8.16493348 59 8.16493348 60 8.16816585 61 9.63644185 62 9.68907456 63 9.69935653 64 9.69935653 65 9.70727035 66 9.74417409 67 9.74417409 68 9.78732286 69 22.24276648 70 22.63787315 Total CPU time for UHF = 1.418 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.513 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.381057 | 10.369082 | | 2 | 0.381512 | 10.381467 | | 3 | 0.476545 | 12.967444 | | 4 | 0.478359 | 13.016802 | | 5 | 0.583828 | 15.886772 | | 6 | 0.595556 | 16.205896 | | 7 | 0.595556 | 16.205896 | | 8 | 0.596190 | 16.223144 | | 9 | 0.602732 | 16.401183 | | 10 | 0.602732 | 16.401183 | | 11 | 0.726912 | 19.780284 | | 12 | 0.727844 | 19.805651 | | 13 | 0.891165 | 24.249842 | | 14 | 0.891165 | 24.249842 | | 15 | 0.891292 | 24.253292 | | 16 | 0.891292 | 24.253292 | | 17 | 0.908724 | 24.727652 | | 18 | 0.910267 | 24.769634 | | 19 | 1.226973 | 33.387638 | | 20 | 1.227044 | 33.389565 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.479841 0.230248 0.058562 3 -0.000000 0.000000 -0.285438 0.081475 0.025884 4 -0.000000 0.000000 0.000000 0.000000 0.000000 5 -0.000000 -0.000000 -1.207819 1.458827 0.567803 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 -0.000000 0.000000 0.000000 9 0.206163 1.320750 -0.000000 1.786884 0.718008 10 -1.320750 0.206163 0.000000 1.786884 0.718008 11 -0.000000 -0.000000 -0.250828 0.062915 0.030489 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.002640 -0.012063 -0.000000 0.000152 0.000091 14 -0.012063 0.002640 0.000000 0.000152 0.000091 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 -0.128700 0.016564 0.010052 19 -0.000000 -0.000000 0.005202 0.000027 0.000022 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.369082 eV f = 0.0000 = 0.2802 ------------------------------------------------------------- 1A -> 2A = -0.688481 1A -> 3A = 0.143780 1B -> 2B = -0.688481 1B -> 3B = 0.143780 ------------------------------------------------------------- Excitation n. 2: 10.381467 eV f = 0.0586 = 0.2976 ------------------------------------------------------------- 1A -> 2A = -0.690380 1A -> 3A = 0.124289 1B -> 2B = 0.690380 1B -> 3B = -0.124289 ------------------------------------------------------------- Excitation n. 3: 12.967444 eV f = 0.0259 = 0.9459 ------------------------------------------------------------- 1A -> 2A = -0.114078 1A -> 3A = -0.689209 1B -> 2B = 0.114078 1B -> 3B = 0.689209 ------------------------------------------------------------- Excitation n. 4: 13.016802 eV f = 0.0000 = 0.9458 ------------------------------------------------------------- 1A -> 2A = 0.137284 1A -> 3A = 0.686614 1B -> 2B = 0.137284 1B -> 3B = 0.686614 ------------------------------------------------------------- Excitation n. 5: 15.886772 eV f = 0.5678 = 0.9183 ------------------------------------------------------------- 1A -> 4A = -0.403743 1A -> 5A = -0.523223 1A -> 10A = 0.221960 1B -> 4B = 0.403743 1B -> 5B = -0.523223 1B -> 10B = -0.221960 ------------------------------------------------------------- Excitation n. 6: 16.205896 eV f = 0.0000 = 1.0027 ------------------------------------------------------------- 1A -> 6A = 0.687497 1A -> 7A = -0.146661 1B -> 6B = 0.688261 1B -> 7B = -0.143032 ------------------------------------------------------------- Excitation n. 7: 16.205896 eV f = 0.0000 = 1.0027 ------------------------------------------------------------- 1A -> 6A = 0.146661 1A -> 7A = 0.687497 1B -> 6B = -0.143032 1B -> 7B = -0.688261 ------------------------------------------------------------- Excitation n. 8: 16.223144 eV f = 0.0000 = 0.9007 ------------------------------------------------------------- 1A -> 4A = -0.418051 1A -> 5A = -0.515955 1A -> 10A = 0.223163 1B -> 4B = -0.418051 1B -> 5B = 0.515955 1B -> 10B = 0.223163 ------------------------------------------------------------- Excitation n. 9: 16.401183 eV f = 0.7180 = 0.9981 ------------------------------------------------------------- 1A -> 6A = 0.687871 1A -> 7A = -0.141740 1B -> 6B = -0.686619 1B -> 7B = 0.147686 ------------------------------------------------------------- Excitation n. 10: 16.401183 eV f = 0.7180 = 0.9981 ------------------------------------------------------------- 1A -> 6A = -0.141740 1A -> 7A = -0.687871 1B -> 6B = -0.147686 1B -> 7B = -0.686619 ------------------------------------------------------------- Excitation n. 11: 19.780284 eV f = 0.0305 = 0.8775 ------------------------------------------------------------- 1A -> 4A = 0.576133 1A -> 5A = -0.397332 1B -> 4B = -0.576133 1B -> 5B = -0.397332 ------------------------------------------------------------- Excitation n. 12: 19.805651 eV f = 0.0000 = 0.8772 ------------------------------------------------------------- 1A -> 4A = -0.566188 1A -> 5A = 0.409800 1B -> 4B = -0.566188 1B -> 5B = -0.409800 ------------------------------------------------------------- Excitation n. 13: 24.249842 eV f = 0.0001 = 1.0019 ------------------------------------------------------------- 1A -> 8A = 0.633840 1A -> 9A = 0.304488 1B -> 8B = -0.693101 1B -> 9B = 0.118644 ------------------------------------------------------------- Excitation n. 14: 24.249842 eV f = 0.0001 = 1.0019 ------------------------------------------------------------- 1A -> 8A = -0.304488 1A -> 9A = 0.633840 1B -> 8B = 0.118644 1B -> 9B = 0.693101 ------------------------------------------------------------- Excitation n. 15: 24.253292 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 8A = -0.629894 1A -> 9A = -0.314046 1B -> 8B = -0.691933 1B -> 9B = 0.128918 ------------------------------------------------------------- Excitation n. 16: 24.253292 eV f = 0.0000 = 0.9974 ------------------------------------------------------------- 1A -> 8A = 0.314046 1A -> 9A = -0.629894 1B -> 8B = 0.128918 1B -> 9B = 0.691933 ------------------------------------------------------------- Excitation n. 17: 24.727652 eV f = 0.0000 = 1.0122 ------------------------------------------------------------- 1A -> 5A = 0.235304 1A -> 10A = 0.661588 1B -> 5B = -0.235304 1B -> 10B = 0.661588 ------------------------------------------------------------- Excitation n. 18: 24.769634 eV f = 0.0101 = 0.9739 ------------------------------------------------------------- 1A -> 5A = 0.231211 1A -> 10A = 0.663057 1B -> 5B = 0.231211 1B -> 10B = -0.663057 ------------------------------------------------------------- Excitation n. 19: 33.387638 eV f = 0.0000 = 1.0015 ------------------------------------------------------------- 1A -> 11A = -0.702432 1B -> 11B = -0.702432 ------------------------------------------------------------- Excitation n. 20: 33.389565 eV f = 0.0000 = 0.9989 ------------------------------------------------------------- 1A -> 11A = 0.702289 1B -> 11B = -0.702289 Thomas-Reiche-Kuhn sum rule = 2.129009 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.776 seconds