210 significant shell pairs computed in 0.000126 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.590537 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 3.8739385572 ------------------ Nuclear repulsion energy = 0.2581352247 ------------------ 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 = 1.199 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8974825449 | -0.4718283018 | 1.000000 | | 2 | -0.9299468977 | -0.4411047732 | 0.036045 | | 3 | -0.9456603790 | -0.4553298522 | 0.045047 | | 4 | -0.9667651371 | -0.4919507862 | 0.048095 | | 5 | -0.9861802895 | -0.5349340970 | 0.039371 | | 6 | -0.9972331659 | -0.5689914558 | 0.025667 | | 7 | -1.0015968155 | -0.5902568705 | 0.014568 | | 8 | -1.0029822436 | -0.6020812132 | 0.007717 | | 9 | -1.0033749028 | -0.6083320732 | 0.003963 | | 10 | -1.0034800960 | -0.6115622142 | 0.002009 | | 11 | -1.0035075067 | -0.6132126288 | 0.001013 | | 12 | -1.0035145519 | -0.6140507465 | 0.000510 | | 13 | -1.0035163503 | -0.6144748778 | 0.000256 | | 14 | -1.0035168078 | -0.6146890724 | 0.000129 | | 15 | -1.0035169240 | -0.6147971139 | 0.000065 | | 16 | -1.0035169535 | -0.6148515715 | 0.000033 | | 17 | -1.0035169610 | -0.6148790086 | 0.000016 | | 18 | -1.0035169629 | -0.6148928286 | 0.000008 | | 19 | -1.0035169633 | -0.6148997885 | 0.000004 | | 20 | -1.0035169635 | -0.6149032933 | 0.000002 | | 21 | -1.0035169635 | -0.6149050581 | 0.000001 | | 22 | -1.0035169635 | -0.6149059467 | 0.000001 | | 23 | -1.0035169635 | -0.6149063942 | 0.000000 | | 24 | -1.0035169635 | -0.6149066194 | 0.000000 | | 25 | -1.0035169635 | -0.6149067329 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.5255362934 au One-electron a energy: -0.7627681467 au One-electron b energy: -0.7627681467 au Kinetic energy: 0.9784859673 au Kinetic a energy: 0.4892429836 au Kinetic b energy: 0.4892429836 au Potential energy: -2.5040222606 au Potential a energy: -1.2520111303 au Potential b energy: -1.2520111303 au ------------------------------------------------- Two-electron energy: 0.2638841052 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2638841052 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8787908380 au Hartree aa energy: 0.3074533664 au Hartree ab energy: 0.2638841052 au Hartree bb energy: 0.3074533664 au Exchange energy: -0.6149067329 au Exchange a energy: -0.3074533664 au Exchange b energy: -0.3074533664 au ------------------------------------------------- Electronic energy: -1.2616521882 au Nuclear repulsion: 0.2581352247 au UHF energy: -1.0035169635 au ------------------------------------------------- UHF HOMO a energy: -13.575326 eV UHF LUMO a energy: 1.559178 eV UHF HOMOa-LUMOa gap: 15.134504 eV ------------------------------------------------- UHF HOMO b energy: -13.575326 eV UHF LUMO b energy: 1.559178 eV UHF HOMOb-LUMOb gap : 15.134504 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.159747 (exact) : 0.000000 : 0.916127 ------------------------------------------------- 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 0.08045931 0.74479779 0.03794722 -0.01245768 0.00000000 2 -0.00739701 0.02163062 0.02103697 0.35980321 0.00000000 3 -0.02215798 -0.77836779 -0.34469899 -2.98564742 0.00000000 4 -0.01335335 0.96838399 -0.24626919 2.13207903 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.39780055 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.05166503 7 0.00058463 0.00654073 -0.09811934 -0.04835097 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 1.44616647 9 0.00000000 0.00000000 0.00000000 0.00000000 0.18782335 10 0.00135641 -0.02614290 0.35584803 0.16784635 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.74598726 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.09688637 13 0.00626527 0.01363245 -0.17728617 -0.07716532 0.00000000 14 0.00037960 0.00885991 0.00532321 0.02559046 0.00000000 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00097556 17 0.00037960 0.00885991 0.00532321 0.02559046 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00012670 19 0.00035169 0.00816128 0.00150107 0.02166312 0.00000000 20 0.00031949 0.07703411 0.03462423 0.31422160 0.00000000 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00831532 23 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52 0.00000000 0.28080013 0.11953936 3.45647932 -3.58972995 53 0.01258089 0.00000000 0.00000000 0.00000000 0.00000000 54 0.00000000 0.34772148 0.30130103 3.49416747 -3.56965402 55 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -0.00324791 0.00000000 0.00000000 0.00000000 0.00000000 58 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664 59 -0.01569191 0.00000000 0.00000000 0.00000000 0.00000000 60 0.00000000 -0.54838357 -0.28262293 3.19514167 -3.41417618 61 0.93785606 -0.00000000 0.00000000 0.00000000 0.00000000 62 2.02639111 0.00000000 0.00000000 0.00000000 0.00000000 63 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565 64 0.41942198 0.00000000 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 0.41975538 0.00000000 0.00000000 0.00000000 0.00000000 67 4.53114827 0.00000000 0.00000000 0.00000000 0.00000000 68 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565 69 2.02800190 0.00000000 0.00000000 0.00000000 0.00000000 70 0.00000000 3.13443736 -4.20591293 -0.09224918 -0.28682271 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49888402 2 0.05729874 3 0.25009750 4 0.34890240 5 0.44306076 6 0.44306076 7 0.50088989 8 0.59777341 9 0.59777341 10 0.83724403 11 1.14144176 12 1.24298779 13 1.68481851 14 1.82317002 15 1.82317002 16 1.89784260 17 1.89784260 18 1.95825611 19 1.95825611 20 2.01290600 21 2.05673394 22 2.05673394 23 2.12274684 24 2.12274684 25 2.14404477 26 2.32086682 27 2.32086682 28 2.87601771 29 3.06611281 30 3.15241469 31 4.33136461 32 4.41624669 33 4.41624669 34 4.51694126 35 4.51694126 36 4.79270327 37 6.02637585 38 6.02637585 39 6.03974054 40 6.05222493 41 6.05222493 42 6.05393791 43 6.05393791 44 6.08470043 45 6.08470043 46 6.08619199 47 6.08619199 48 6.12816644 49 6.12816644 50 6.28668075 51 8.04985854 52 8.04985854 53 8.11351222 54 8.11351222 55 8.11368398 56 8.16805620 57 8.16805620 58 8.30227252 59 8.30227252 60 8.79417835 61 9.62002029 62 9.69130415 63 9.69130415 64 9.69836502 65 9.75958795 66 9.75958795 67 9.76574670 68 9.96450271 69 22.24280224 70 23.07151575 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49888402 2 0.05729874 3 0.25009750 4 0.34890240 5 0.44306076 6 0.44306076 7 0.50088989 8 0.59777341 9 0.59777341 10 0.83724403 11 1.14144176 12 1.24298779 13 1.68481851 14 1.82317002 15 1.82317002 16 1.89784260 17 1.89784260 18 1.95825611 19 1.95825611 20 2.01290600 21 2.05673394 22 2.05673394 23 2.12274684 24 2.12274684 25 2.14404477 26 2.32086682 27 2.32086682 28 2.87601771 29 3.06611281 30 3.15241469 31 4.33136461 32 4.41624669 33 4.41624669 34 4.51694126 35 4.51694126 36 4.79270327 37 6.02637585 38 6.02637585 39 6.03974054 40 6.05222493 41 6.05222493 42 6.05393791 43 6.05393791 44 6.08470043 45 6.08470043 46 6.08619199 47 6.08619199 48 6.12816644 49 6.12816644 50 6.28668075 51 8.04985854 52 8.04985854 53 8.11351222 54 8.11351222 55 8.11368398 56 8.16805620 57 8.16805620 58 8.30227252 59 8.30227252 60 8.79417835 61 9.62002029 62 9.69130415 63 9.69130415 64 9.69836502 65 9.75958795 66 9.75958795 67 9.76574670 68 9.96450271 69 22.24280224 70 23.07151575 Total CPU time for UHF = 2.096 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.439 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.309964 | 8.434538 | | 2 | 0.331628 | 9.024054 | | 3 | 0.459945 | 12.515733 | | 4 | 0.478889 | 13.031231 | | 5 | 0.567737 | 15.448901 | | 6 | 0.567737 | 15.448901 | | 7 | 0.605645 | 16.480437 | | 8 | 0.605645 | 16.480437 | | 9 | 0.628195 | 17.094045 | | 10 | 0.632013 | 17.197943 | | 11 | 0.665876 | 18.119400 | | 12 | 0.690563 | 18.791166 | | 13 | 0.832734 | 22.659845 | | 14 | 0.832734 | 22.659845 | | 15 | 0.842270 | 22.919323 | | 16 | 0.842270 | 22.919323 | | 17 | 1.040093 | 28.302369 | | 18 | 1.051468 | 28.611895 | | 19 | 1.248085 | 33.962118 | | 20 | 1.253727 | 34.115639 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.105938 1.223099 0.270409 3 0.000000 0.000000 -0.458296 0.210036 0.064403 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 0.861161 -1.026927 0.000000 1.796178 0.725231 8 -1.026927 -0.861161 0.000000 1.796178 0.725231 9 0.000000 -0.000000 -0.499091 0.249092 0.104319 10 0.000000 -0.000000 0.000000 0.000000 0.000000 11 -0.000000 -0.000000 -0.636832 0.405555 0.180033 12 0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.113721 -0.025248 -0.000000 0.013570 0.007533 14 -0.025248 0.113721 0.000000 0.013570 0.007533 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 -0.198700 0.039482 0.027676 19 0.000000 0.000000 -0.049004 0.002401 0.001998 20 0.000000 0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.434538 eV f = 0.0000 = 0.2588 ------------------------------------------------------------- 1A -> 2A = 0.690465 1A -> 4A = -0.119336 1B -> 2B = -0.690465 1B -> 4B = 0.119336 ------------------------------------------------------------- Excitation n. 2: 9.024054 eV f = 0.2704 = 0.1640 ------------------------------------------------------------- 1A -> 2A = -0.690359 1B -> 2B = -0.690359 ------------------------------------------------------------- Excitation n. 3: 12.515733 eV f = 0.0644 = 1.1039 ------------------------------------------------------------- 1A -> 3A = -0.694769 1B -> 3B = 0.694769 ------------------------------------------------------------- Excitation n. 4: 13.031231 eV f = 0.0000 = 0.9902 ------------------------------------------------------------- 1A -> 3A = -0.699324 1B -> 3B = -0.699324 ------------------------------------------------------------- Excitation n. 5: 15.448901 eV f = 0.0000 = 1.1783 ------------------------------------------------------------- 1A -> 5A = 0.120418 1A -> 6A = -0.674856 1A -> 9A = -0.169410 1B -> 5B = -0.413860 1B -> 6B = -0.546490 1B -> 9B = -0.169184 ------------------------------------------------------------- Excitation n. 6: 15.448901 eV f = 0.0000 = 1.1783 ------------------------------------------------------------- 1A -> 5A = -0.674856 1A -> 6A = -0.120418 1A -> 8A = -0.169410 1B -> 5B = -0.546490 1B -> 6B = 0.413860 1B -> 8B = -0.169184 ------------------------------------------------------------- Excitation n. 7: 16.480437 eV f = 0.7252 = 0.8494 ------------------------------------------------------------- 1A -> 5A = -0.363310 1A -> 6A = -0.568473 1A -> 8A = -0.152488 1A -> 9A = -0.143676 1B -> 5B = 0.664066 1B -> 6B = 0.119047 1B -> 8B = 0.154910 1B -> 9B = 0.141062 ------------------------------------------------------------- Excitation n. 8: 16.480437 eV f = 0.7252 = 0.8494 ------------------------------------------------------------- 1A -> 5A = 0.568473 1A -> 6A = -0.363310 1A -> 8A = 0.143676 1A -> 9A = -0.152488 1B -> 5B = -0.119047 1B -> 6B = 0.664066 1B -> 8B = -0.141062 1B -> 9B = 0.154910 ------------------------------------------------------------- Excitation n. 9: 17.094045 eV f = 0.1043 = 0.9841 ------------------------------------------------------------- 1A -> 2A = -0.127993 1A -> 4A = -0.586576 1A -> 7A = 0.358638 1B -> 2B = -0.127993 1B -> 4B = -0.586576 1B -> 7B = 0.358638 ------------------------------------------------------------- Excitation n. 10: 17.197943 eV f = 0.0000 = 0.9572 ------------------------------------------------------------- 1A -> 2A = -0.127788 1A -> 4A = -0.681822 1A -> 7A = 0.122984 1B -> 2B = 0.127788 1B -> 4B = 0.681822 1B -> 7B = -0.122984 ------------------------------------------------------------- Excitation n. 11: 18.119400 eV f = 0.1800 = 1.0139 ------------------------------------------------------------- 1A -> 4A = 0.378940 1A -> 7A = 0.580134 1A -> 10A = -0.122001 1B -> 4B = 0.378940 1B -> 7B = 0.580134 1B -> 10B = -0.122001 ------------------------------------------------------------- Excitation n. 12: 18.791166 eV f = 0.0000 = 0.7185 ------------------------------------------------------------- 1A -> 4A = 0.126654 1A -> 7A = 0.677386 1A -> 10A = -0.138860 1B -> 4B = -0.126654 1B -> 7B = -0.677386 1B -> 10B = 0.138860 ------------------------------------------------------------- Excitation n. 13: 22.659845 eV f = 0.0075 = 1.1491 ------------------------------------------------------------- 1A -> 5A = -0.209664 1A -> 8A = 0.636588 1A -> 9A = -0.222171 1B -> 5B = 0.128520 1B -> 6B = -0.166716 1B -> 8B = -0.632717 1B -> 9B = 0.232968 ------------------------------------------------------------- Excitation n. 14: 22.659845 eV f = 0.0075 = 1.1491 ------------------------------------------------------------- 1A -> 6A = -0.209664 1A -> 8A = 0.222171 1A -> 9A = 0.636588 1B -> 5B = 0.166716 1B -> 6B = 0.128520 1B -> 8B = -0.232968 1B -> 9B = -0.632717 ------------------------------------------------------------- Excitation n. 15: 22.919323 eV f = 0.0000 = 0.8229 ------------------------------------------------------------- 1A -> 5A = -0.167781 1A -> 8A = 0.683968 1B -> 5B = -0.135941 1B -> 6B = 0.102824 1B -> 8B = 0.683061 ------------------------------------------------------------- Excitation n. 16: 22.919323 eV f = 0.0000 = 0.8229 ------------------------------------------------------------- 1A -> 6A = -0.167781 1A -> 9A = 0.683968 1B -> 5B = -0.102824 1B -> 6B = -0.135941 1B -> 9B = 0.683061 ------------------------------------------------------------- Excitation n. 17: 28.302369 eV f = 0.0000 = 1.2362 ------------------------------------------------------------- 1A -> 7A = -0.130813 1A -> 10A = -0.685198 1B -> 7B = 0.130813 1B -> 10B = 0.685198 ------------------------------------------------------------- Excitation n. 18: 28.611895 eV f = 0.0277 = 0.7616 ------------------------------------------------------------- 1A -> 7A = -0.122887 1A -> 10A = -0.687039 1B -> 7B = -0.122887 1B -> 10B = -0.687039 ------------------------------------------------------------- Excitation n. 19: 33.962118 eV f = 0.0020 = 1.0638 ------------------------------------------------------------- 1A -> 11A = -0.689783 1A -> 12A = 0.107319 1B -> 11B = -0.689783 1B -> 12B = 0.107319 ------------------------------------------------------------- Excitation n. 20: 34.115639 eV f = 0.0000 = 0.9737 ------------------------------------------------------------- 1A -> 11A = 0.682406 1A -> 12A = -0.152933 1B -> 11B = -0.682406 1B -> 12B = 0.152933 Thomas-Reiche-Kuhn sum rule = 2.114366 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.742 seconds