210 significant shell pairs computed in 0.000102 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.568639 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 4.1573974760 ------------------ Nuclear repulsion energy = 0.2405350958 ------------------ 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 = 1.123 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.8813833684 | -0.4558012228 | 1.000000 | | 2 | -0.9153053824 | -0.4307138376 | 0.041199 | | 3 | -0.9380904244 | -0.4550892892 | 0.053888 | | 4 | -0.9675890792 | -0.5049561799 | 0.052724 | | 5 | -0.9892398860 | -0.5536490824 | 0.036830 | | 6 | -0.9984006744 | -0.5852343715 | 0.020502 | | 7 | -1.0011590155 | -0.6021257835 | 0.010251 | | 8 | -1.0018629896 | -0.6105482815 | 0.004912 | | 9 | -1.0020299610 | -0.6146445733 | 0.002319 | | 10 | -1.0020683135 | -0.6166151666 | 0.001091 | | 11 | -1.0020769983 | -0.6175574764 | 0.000513 | | 12 | -1.0020789524 | -0.6180064001 | 0.000242 | | 13 | -1.0020793908 | -0.6182197557 | 0.000114 | | 14 | -1.0020794890 | -0.6183209949 | 0.000054 | | 15 | -1.0020795110 | -0.6183689837 | 0.000025 | | 16 | -1.0020795159 | -0.6183917153 | 0.000012 | | 17 | -1.0020795170 | -0.6184024781 | 0.000006 | | 18 | -1.0020795172 | -0.6184075724 | 0.000003 | | 19 | -1.0020795173 | -0.6184099831 | 0.000001 | | 20 | -1.0020795173 | -0.6184111238 | 0.000001 | | 21 | -1.0020795173 | -0.6184116635 | 0.000000 | | 22 | -1.0020795173 | -0.6184119188 | 0.000000 | | 23 | -1.0020795173 | -0.6184120396 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.4866167368 au One-electron a energy: -0.7433083684 au One-electron b energy: -0.7433083684 au Kinetic energy: 0.9858573583 au Kinetic a energy: 0.4929286791 au Kinetic b energy: 0.4929286791 au Potential energy: -2.4724740951 au Potential a energy: -1.2362370475 au Potential b energy: -1.2362370475 au ------------------------------------------------- Two-electron energy: 0.2440021237 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.2440021237 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.8624141633 au Hartree aa energy: 0.3092060198 au Hartree ab energy: 0.2440021237 au Hartree bb energy: 0.3092060198 au Exchange energy: -0.6184120396 au Exchange a energy: -0.3092060198 au Exchange b energy: -0.3092060198 au ------------------------------------------------- Electronic energy: -1.2426146131 au Nuclear repulsion: 0.2405350958 au UHF energy: -1.0020795173 au ------------------------------------------------- UHF HOMO a energy: -13.586814 eV UHF LUMO a energy: 1.499625 eV UHF HOMOa-LUMOa gap: 15.086440 eV ------------------------------------------------- UHF HOMO b energy: -13.586814 eV UHF LUMO b energy: 1.499625 eV UHF HOMOb-LUMOb gap : 15.086440 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.187091 (exact) : 0.000000 : 0.945842 ------------------------------------------------- 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 1.00353335 0.17023035 -0.10770070 -0.09784429 0.00000000 2 -0.00606363 0.00492305 -0.24888954 0.03739067 0.00000000 3 -0.00581103 0.02485222 2.66732221 -0.23700779 0.00000000 4 -0.00185718 0.18102398 -2.18441276 0.61079397 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33646687 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.50858580 7 0.00062739 0.00007573 0.04456851 0.12055292 0.00000000 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0.00158943 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.11456496 3.53306196 3.53475359 55 0.00000000 0.00000000 0.03139500 3.28248619 3.37516091 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 0.00190588 -0.02462036 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 0.03139500 3.28248619 3.37516091 59 -0.02462036 -0.00190588 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 0.04277947 3.29725117 3.30026254 61 -0.14890411 1.92355661 0.00000000 0.00000000 0.00000000 62 0.86024067 0.06659194 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 1.70395093 -0.01991957 0.06755572 64 -0.06659194 0.86024067 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -0.06729020 0.86926085 0.00000000 0.00000000 0.00000000 67 1.92355661 0.14890411 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 1.70395093 -0.01991957 0.06755572 69 0.86926085 0.06729020 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 3.75814131 -0.01678937 0.14329786 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49930622 2 0.05511022 3 0.25170146 4 0.35084713 5 0.44802679 6 0.44802679 7 0.48056438 8 0.58589027 9 0.58589027 10 0.80901798 11 1.12875385 12 1.23980807 13 1.81471222 14 1.81534902 15 1.81534902 16 1.89201335 17 1.89201335 18 1.95877137 19 2.00816324 20 2.00816324 21 2.06328483 22 2.06400389 23 2.06400389 24 2.11573301 25 2.11573301 26 2.24888584 27 2.24888584 28 2.72593718 29 3.08553149 30 3.15779149 31 4.34983511 32 4.42783896 33 4.42783896 34 4.50329441 35 4.50329441 36 4.75424266 37 6.04542013 38 6.05178294 39 6.05178294 40 6.05397034 41 6.05397034 42 6.05413306 43 6.05413306 44 6.08526461 45 6.08526461 46 6.08528063 47 6.08528063 48 6.09742068 49 6.09742068 50 6.16610601 51 8.05408498 52 8.07297959 53 8.07297959 54 8.11763955 55 8.11763955 56 8.16474526 57 8.16474526 58 8.24453061 59 8.24453061 60 8.62205777 61 9.62899557 62 9.67302840 63 9.69693826 64 9.69693826 65 9.72245814 66 9.75419593 67 9.75419593 68 9.93028605 69 22.22084171 70 22.97096437 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49930622 2 0.05511022 3 0.25170146 4 0.35084713 5 0.44802679 6 0.44802679 7 0.48056438 8 0.58589027 9 0.58589027 10 0.80901798 11 1.12875385 12 1.23980807 13 1.81471222 14 1.81534902 15 1.81534902 16 1.89201335 17 1.89201335 18 1.95877137 19 2.00816324 20 2.00816324 21 2.06328483 22 2.06400389 23 2.06400389 24 2.11573301 25 2.11573301 26 2.24888584 27 2.24888584 28 2.72593718 29 3.08553149 30 3.15779149 31 4.34983511 32 4.42783896 33 4.42783896 34 4.50329441 35 4.50329441 36 4.75424266 37 6.04542013 38 6.05178294 39 6.05178294 40 6.05397034 41 6.05397034 42 6.05413306 43 6.05413306 44 6.08526461 45 6.08526461 46 6.08528063 47 6.08528063 48 6.09742068 49 6.09742068 50 6.16610601 51 8.05408498 52 8.07297959 53 8.07297959 54 8.11763955 55 8.11763955 56 8.16474526 57 8.16474526 58 8.24453061 59 8.24453061 60 8.62205777 61 9.62899557 62 9.67302840 63 9.69693826 64 9.69693826 65 9.72245814 66 9.75419593 67 9.75419593 68 9.93028605 69 22.22084171 70 22.97096437 Total CPU time for UHF = 1.885 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 15.141 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.321902 | 8.759412 | | 2 | 0.336200 | 9.148472 | | 3 | 0.463335 | 12.607991 | | 4 | 0.478882 | 13.031042 | | 5 | 0.574255 | 15.626270 | | 6 | 0.574255 | 15.626270 | | 7 | 0.604755 | 16.456231 | | 8 | 0.604755 | 16.456231 | | 9 | 0.627026 | 17.062257 | | 10 | 0.642222 | 17.475745 | | 11 | 0.659712 | 17.951668 | | 12 | 0.672169 | 18.290638 | | 13 | 0.837463 | 22.788529 | | 14 | 0.837463 | 22.788529 | | 15 | 0.844116 | 22.969575 | | 16 | 0.844116 | 22.969575 | | 17 | 1.019213 | 27.734194 | | 18 | 1.028599 | 27.989594 | | 19 | 1.238888 | 33.711861 | | 20 | 1.243408 | 33.834862 | ------------------------------------------------------------- --------------------------------------------------------------- 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 1.005407 1.010843 0.226564 3 0.000000 -0.000000 0.491064 0.241144 0.074487 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 0.257338 -1.314642 -0.000000 1.794506 0.723492 8 -1.314642 -0.257338 -0.000000 1.794506 0.723492 9 0.000000 0.000000 -0.736628 0.542621 0.226825 10 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 -0.000000 0.000000 0.452382 0.204649 0.090006 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 -0.005984 0.099620 0.000000 0.009960 0.005561 14 0.099620 0.005984 -0.000000 0.009960 0.005561 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 0.217188 0.047171 0.032346 19 0.000000 0.000000 -0.037463 0.001403 0.001159 20 -0.000000 -0.000000 -0.000000 0.000000 0.000000 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 8.759412 eV f = 0.0000 = 0.2256 ------------------------------------------------------------- 1A -> 2A = 0.691978 1A -> 4A = -0.101639 1B -> 2B = 0.691978 1B -> 4B = -0.101639 ------------------------------------------------------------- Excitation n. 2: 9.148472 eV f = 0.2266 = 0.1823 ------------------------------------------------------------- 1A -> 2A = -0.692067 1A -> 7A = 0.107376 1B -> 2B = 0.692067 1B -> 7B = 0.107376 ------------------------------------------------------------- Excitation n. 3: 12.607991 eV f = 0.0745 = 1.0621 ------------------------------------------------------------- 1A -> 3A = 0.695800 1B -> 3B = 0.695800 ------------------------------------------------------------- Excitation n. 4: 13.031042 eV f = 0.0000 = 0.9983 ------------------------------------------------------------- 1A -> 3A = 0.699690 1B -> 3B = -0.699690 ------------------------------------------------------------- Excitation n. 5: 15.626270 eV f = 0.0000 = 1.1233 ------------------------------------------------------------- 1A -> 5A = 0.497923 1A -> 6A = 0.465870 1A -> 8A = -0.183438 1B -> 5B = -0.677578 1B -> 8B = -0.182918 ------------------------------------------------------------- Excitation n. 6: 15.626270 eV f = 0.0000 = 1.1233 ------------------------------------------------------------- 1A -> 5A = 0.465870 1A -> 6A = -0.497923 1A -> 9A = 0.183438 1B -> 6B = -0.677578 1B -> 9B = -0.182918 ------------------------------------------------------------- Excitation n. 7: 16.456231 eV f = 0.7235 = 0.8974 ------------------------------------------------------------- 1A -> 5A = 0.478583 1A -> 6A = 0.471338 1A -> 8A = -0.218278 1B -> 5B = 0.669187 1B -> 8B = 0.216666 ------------------------------------------------------------- Excitation n. 8: 16.456231 eV f = 0.7235 = 0.8974 ------------------------------------------------------------- 1A -> 5A = 0.471338 1A -> 6A = -0.478583 1A -> 9A = 0.218278 1B -> 6B = 0.669187 1B -> 9B = 0.216666 ------------------------------------------------------------- Excitation n. 9: 17.062257 eV f = 0.2268 = 1.0969 ------------------------------------------------------------- 1A -> 2A = -0.132920 1A -> 3A = 0.101813 1A -> 4A = -0.398215 1A -> 7A = -0.550031 1B -> 2B = 0.132920 1B -> 3B = 0.101813 1B -> 4B = 0.398215 1B -> 7B = -0.550031 ------------------------------------------------------------- Excitation n. 10: 17.475745 eV f = 0.0000 = 0.9411 ------------------------------------------------------------- 1A -> 2A = -0.122681 1A -> 4A = -0.651770 1A -> 7A = -0.241863 1B -> 2B = -0.122681 1B -> 4B = -0.651770 1B -> 7B = 0.241863 ------------------------------------------------------------- Excitation n. 11: 17.951668 eV f = 0.0900 = 0.8720 ------------------------------------------------------------- 1A -> 4A = -0.574987 1A -> 7A = 0.397249 1A -> 10A = 0.102389 1B -> 4B = 0.574987 1B -> 7B = 0.397249 1B -> 10B = 0.102389 ------------------------------------------------------------- Excitation n. 12: 18.290638 eV f = 0.0000 = 0.7565 ------------------------------------------------------------- 1A -> 4A = 0.248670 1A -> 7A = -0.641891 1A -> 10A = -0.145005 1B -> 4B = 0.248670 1B -> 7B = 0.641891 1B -> 10B = 0.145005 ------------------------------------------------------------- Excitation n. 13: 22.788529 eV f = 0.0056 = 1.1013 ------------------------------------------------------------- 1A -> 5A = 0.175514 1A -> 6A = 0.131899 1A -> 8A = 0.660581 1A -> 9A = -0.120730 1B -> 5B = 0.214254 1B -> 8B = -0.671520 ------------------------------------------------------------- Excitation n. 14: 22.788529 eV f = 0.0056 = 1.1013 ------------------------------------------------------------- 1A -> 5A = 0.131899 1A -> 6A = -0.175514 1A -> 8A = -0.120730 1A -> 9A = -0.660581 1B -> 6B = 0.214254 1B -> 9B = -0.671520 ------------------------------------------------------------- Excitation n. 15: 22.969575 eV f = 0.0000 = 0.8777 ------------------------------------------------------------- 1A -> 5A = -0.146172 1A -> 6A = -0.112859 1A -> 8A = -0.672468 1A -> 9A = 0.113867 1B -> 5B = 0.180726 1B -> 8B = -0.682004 ------------------------------------------------------------- Excitation n. 16: 22.969575 eV f = 0.0000 = 0.8777 ------------------------------------------------------------- 1A -> 5A = -0.112859 1A -> 6A = 0.146172 1A -> 8A = 0.113867 1A -> 9A = 0.672468 1B -> 6B = 0.180726 1B -> 9B = -0.682004 ------------------------------------------------------------- Excitation n. 17: 27.734194 eV f = 0.0000 = 1.1851 ------------------------------------------------------------- 1A -> 7A = -0.138080 1A -> 10A = 0.684275 1B -> 7B = 0.138080 1B -> 10B = -0.684275 ------------------------------------------------------------- Excitation n. 18: 27.989594 eV f = 0.0323 = 0.8104 ------------------------------------------------------------- 1A -> 7A = -0.132211 1A -> 10A = 0.685880 1B -> 7B = -0.132211 1B -> 10B = 0.685880 ------------------------------------------------------------- Excitation n. 19: 33.711861 eV f = 0.0012 = 1.0573 ------------------------------------------------------------- 1A -> 11A = 0.685984 1A -> 12A = -0.132215 1B -> 11B = 0.685984 1B -> 12B = -0.132215 ------------------------------------------------------------- Excitation n. 20: 33.834862 eV f = 0.0000 = 0.9639 ------------------------------------------------------------- 1A -> 11A = -0.679737 1A -> 12A = 0.165066 1B -> 11B = 0.679737 1B -> 12B = -0.165066 Thomas-Reiche-Kuhn sum rule = 2.109492 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 18.157 seconds