210 significant shell pairs computed in 0.000093 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.942161 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 1.2283219815 ------------------ Nuclear repulsion energy = 0.8141187857 ------------------ 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 = 1.111 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -1.0572565840 | -0.8225640073 | 1.000000 | | 2 | -1.1226986085 | -0.7159878084 | 0.030087 | | 3 | -1.1261292029 | -0.6974672662 | 0.013385 | | 4 | -1.1269166746 | -0.6938995196 | 0.008208 | | 5 | -1.1272348726 | -0.6931039808 | 0.005307 | | 6 | -1.1273733309 | -0.6928953310 | 0.003536 | | 7 | -1.1274341454 | -0.6928317479 | 0.002352 | | 8 | -1.1274608968 | -0.6928098473 | 0.001562 | | 9 | -1.1274726679 | -0.6928015925 | 0.001037 | | 10 | -1.1274778480 | -0.6927982860 | 0.000688 | | 11 | -1.1274801276 | -0.6927969097 | 0.000456 | | 12 | -1.1274811308 | -0.6927963233 | 0.000303 | | 13 | -1.1274815723 | -0.6927960701 | 0.000201 | | 14 | -1.1274817666 | -0.6927959598 | 0.000133 | | 15 | -1.1274818521 | -0.6927959116 | 0.000088 | | 16 | -1.1274818897 | -0.6927958904 | 0.000059 | | 17 | -1.1274819063 | -0.6927958811 | 0.000039 | | 18 | -1.1274819136 | -0.6927958770 | 0.000026 | | 19 | -1.1274819168 | -0.6927958752 | 0.000017 | | 20 | -1.1274819182 | -0.6927958744 | 0.000011 | | 21 | -1.1274819188 | -0.6927958741 | 0.000008 | | 22 | -1.1274819191 | -0.6927958739 | 0.000005 | | 23 | -1.1274819192 | -0.6927958739 | 0.000003 | | 24 | -1.1274819193 | -0.6927958738 | 0.000002 | | 25 | -1.1274819193 | -0.6927958738 | 0.000001 | | 26 | -1.1274819193 | -0.6927958738 | 0.000001 | | 27 | -1.1274819193 | -0.6927958738 | 0.000001 | | 28 | -1.1274819193 | -0.6927958738 | 0.000000 | | 29 | -1.1274819193 | -0.6927958738 | 0.000000 | | 30 | -1.1274819193 | -0.6927958738 | 0.000000 | | 31 | -1.1274819193 | -0.6927958738 | 0.000000 | | 32 | -1.1274819193 | -0.6927958738 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.6343965788 au One-electron a energy: -1.3171982894 au One-electron b energy: -1.3171982894 au Kinetic energy: 1.2295302171 au Kinetic a energy: 0.6147651085 au Kinetic b energy: 0.6147651085 au Potential energy: -3.8639267959 au Potential a energy: -1.9319633979 au Potential b energy: -1.9319633979 au ------------------------------------------------- Two-electron energy: 0.6927958738 au Two-electron aa energy: -0.0000000000 au Two-electron ab energy: 0.6927958738 au Two-electron bb energy: -0.0000000000 au Hartree energy: 1.3855917476 au Hartree aa energy: 0.3463979369 au Hartree ab energy: 0.6927958738 au Hartree bb energy: 0.3463979369 au Exchange energy: -0.6927958738 au Exchange a energy: -0.3463979369 au Exchange b energy: -0.3463979369 au ------------------------------------------------- Electronic energy: -1.9416007050 au Nuclear repulsion: 0.8141187857 au UHF energy: -1.1274819193 au ------------------------------------------------- UHF HOMO a energy: -16.990855 eV UHF LUMO a energy: 4.170574 eV UHF HOMOa-LUMOa gap: 21.161429 eV ------------------------------------------------- UHF HOMO b energy: -16.990855 eV UHF LUMO b energy: 4.170574 eV UHF HOMOb-LUMOb gap : 21.161429 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 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-0.42176858 3.08345791 43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000 44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000 45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774 46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000 47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356 49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000 52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005 53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000 54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632 55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000 58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042 59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000 60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220 61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000 62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000 67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847 69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000 70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.62440242 2 0.15326575 3 0.20461599 4 0.46652375 5 0.46652375 6 0.52148844 7 0.76247064 8 0.77774821 9 0.77774821 10 1.03071794 11 1.06639975 12 1.39506584 13 1.70395123 14 1.70395123 15 1.96033579 16 1.96033579 17 2.09128975 18 2.21339600 19 2.21339600 20 2.57712475 21 2.57712475 22 2.59150832 23 2.59150832 24 2.68113340 25 2.89583754 26 3.29134309 27 3.39544928 28 3.39544928 29 3.47430757 30 4.21675648 31 4.21675648 32 4.61805062 33 5.09008611 34 5.09008611 35 5.21245761 36 5.70771411 37 5.70771411 38 6.48760760 39 6.48760760 40 6.88991561 41 6.88991561 42 7.29064017 43 7.29064017 44 7.34417677 45 7.38553210 46 7.38553210 47 7.55621605 48 7.81131453 49 7.81131453 50 7.95049581 51 7.95049581 52 8.58046829 53 8.58046829 54 8.87209400 55 9.45926381 56 9.87252190 57 9.87252190 58 9.91275932 59 9.91275932 60 9.91846809 61 9.95353786 62 9.95353786 63 10.32772540 64 13.20601933 65 13.46267970 66 13.76835781 67 13.76835781 68 17.23098394 69 26.82031701 70 28.28567125 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.62440242 2 0.15326575 3 0.20461599 4 0.46652375 5 0.46652375 6 0.52148844 7 0.76247064 8 0.77774821 9 0.77774821 10 1.03071794 11 1.06639975 12 1.39506584 13 1.70395123 14 1.70395123 15 1.96033579 16 1.96033579 17 2.09128975 18 2.21339600 19 2.21339600 20 2.57712475 21 2.57712475 22 2.59150832 23 2.59150832 24 2.68113340 25 2.89583754 26 3.29134309 27 3.39544928 28 3.39544928 29 3.47430757 30 4.21675648 31 4.21675648 32 4.61805062 33 5.09008611 34 5.09008611 35 5.21245761 36 5.70771411 37 5.70771411 38 6.48760760 39 6.48760760 40 6.88991561 41 6.88991561 42 7.29064017 43 7.29064017 44 7.34417677 45 7.38553210 46 7.38553210 47 7.55621605 48 7.81131453 49 7.81131453 50 7.95049581 51 7.95049581 52 8.58046829 53 8.58046829 54 8.87209400 55 9.45926381 56 9.87252190 57 9.87252190 58 9.91275932 59 9.91275932 60 9.91846809 61 9.95353786 62 9.95353786 63 10.32772540 64 13.20601933 65 13.46267970 66 13.76835781 67 13.76835781 68 17.23098394 69 26.82031701 70 28.28567125 Total CPU time for UHF = 2.673 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 16.418 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.420703 | 11.447912 | | 2 | 0.508834 | 13.846077 | | 3 | 0.523870 | 14.255224 | | 4 | 0.596082 | 16.220222 | | 5 | 0.634832 | 17.274667 | | 6 | 0.634832 | 17.274667 | | 7 | 0.739446 | 20.121342 | | 8 | 0.757207 | 20.604650 | | 9 | 0.757207 | 20.604650 | | 10 | 0.863258 | 23.490441 | | 11 | 1.003049 | 27.294366 | | 12 | 1.021973 | 27.809297 | | 13 | 1.021973 | 27.809297 | | 14 | 1.052033 | 28.627286 | | 15 | 1.053959 | 28.679681 | | 16 | 1.053959 | 28.679681 | | 17 | 1.204134 | 32.766165 | | 18 | 1.318308 | 35.872990 | | 19 | 1.355967 | 36.897731 | | 20 | 1.366444 | 37.182839 | ------------------------------------------------------------- --------------------------------------------------------------- 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 0.000002 0.000000 0.000000 3 0.000000 -0.000000 1.113375 1.239605 0.432928 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 -0.520831 1.024100 -0.000000 1.320046 0.666365 9 1.024100 0.520831 0.000000 1.320046 0.666365 10 -0.000000 0.000000 0.721563 0.520652 0.299638 11 0.000000 0.000000 0.000000 0.000000 0.000000 12 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 -0.000000 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 0.000000 0.000000 0.000000 20 0.000000 -0.000000 0.018365 0.000337 0.000307 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 11.447912 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.638165 1A -> 6A = -0.297226 1B -> 2B = 0.638165 1B -> 6B = 0.297226 ------------------------------------------------------------- Excitation n. 2: 13.846077 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = 0.695203 1A -> 10A = -0.105218 1B -> 3B = -0.695203 1B -> 10B = -0.105218 ------------------------------------------------------------- Excitation n. 3: 14.255224 eV f = 0.4329 = 0.0000 ------------------------------------------------------------- 1A -> 2A = 0.702367 1B -> 2B = 0.702367 ------------------------------------------------------------- Excitation n. 4: 16.220222 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 3A = 0.706689 1B -> 3B = 0.706689 ------------------------------------------------------------- Excitation n. 5: 17.274667 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = -0.438130 1A -> 5A = 0.549727 1B -> 4B = 0.605560 1B -> 5B = 0.357009 ------------------------------------------------------------- Excitation n. 6: 17.274667 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 4A = 0.549727 1A -> 5A = 0.438130 1B -> 4B = -0.357009 1B -> 5B = 0.605560 ------------------------------------------------------------- Excitation n. 7: 20.121342 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 2A = -0.304428 1A -> 6A = 0.626540 1A -> 12A = -0.119621 1B -> 2B = 0.304428 1B -> 6B = -0.626540 1B -> 12B = -0.119621 ------------------------------------------------------------- Excitation n. 8: 20.604650 eV f = 0.6664 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.643330 1A -> 5A = -0.293061 1B -> 4B = -0.496247 1B -> 5B = 0.503485 ------------------------------------------------------------- Excitation n. 9: 20.604650 eV f = 0.6664 = 0.0000 ------------------------------------------------------------- 1A -> 4A = -0.293061 1A -> 5A = 0.643330 1B -> 4B = -0.503485 1B -> 5B = -0.496247 ------------------------------------------------------------- Excitation n. 10: 23.490441 eV f = 0.2996 = 0.0000 ------------------------------------------------------------- 1A -> 6A = 0.701833 1B -> 6B = 0.701833 ------------------------------------------------------------- Excitation n. 11: 27.294366 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 7A = -0.700512 1B -> 7B = 0.700512 ------------------------------------------------------------- Excitation n. 12: 27.809297 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 8A = -0.701809 1B -> 8B = 0.692802 1B -> 9B = 0.133987 ------------------------------------------------------------- Excitation n. 13: 27.809297 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 9A = -0.701809 1B -> 8B = -0.133987 1B -> 9B = 0.692802 ------------------------------------------------------------- Excitation n. 14: 28.627286 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 7A = 0.702324 1B -> 7B = 0.702324 ------------------------------------------------------------- Excitation n. 15: 28.679681 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 8A = 0.704516 1B -> 8B = 0.697214 1B -> 9B = 0.114519 ------------------------------------------------------------- Excitation n. 16: 28.679681 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 9A = 0.704516 1B -> 8B = -0.114519 1B -> 9B = 0.697214 ------------------------------------------------------------- Excitation n. 17: 32.766165 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 3A = -0.104804 1A -> 10A = -0.696569 1B -> 3B = 0.104804 1B -> 10B = -0.696569 ------------------------------------------------------------- Excitation n. 18: 35.872990 eV f = 0.0000 = 0.0000 ------------------------------------------------------------- 1A -> 10A = 0.702411 1B -> 10B = -0.702411 ------------------------------------------------------------- Excitation n. 19: 36.897731 eV f = 0.0000 = 2.0000 ------------------------------------------------------------- 1A -> 11A = -0.706380 1B -> 11B = -0.706380 ------------------------------------------------------------- Excitation n. 20: 37.182839 eV f = 0.0003 = -.0000 ------------------------------------------------------------- 1A -> 11A = -0.706639 1B -> 11B = 0.706639 Thomas-Reiche-Kuhn sum rule = 2.065604 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 20.209 seconds