207 significant shell pairs computed in 0.000098 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 2.677027 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 6.8975003579 ------------------ Nuclear repulsion energy = 0.1449800577 ------------------ 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 = 0.748 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7848682524 | -0.3895045336 | 1.000000 | | 2 | -0.8683887837 | -0.4166953278 | 0.093750 | | 3 | -0.9687306633 | -0.5384738659 | 0.065363 | | 4 | -0.9960733244 | -0.5948125749 | 0.020983 | | 5 | -0.9994478753 | -0.6134623170 | 0.007247 | | 6 | -0.9998484046 | -0.6204083294 | 0.002948 | | 7 | -0.9999006516 | -0.6231298945 | 0.001185 | | 8 | -0.9999080243 | -0.6242077625 | 0.000474 | | 9 | -0.9999091145 | -0.6246349554 | 0.000188 | | 10 | -0.9999092797 | -0.6248040615 | 0.000075 | | 11 | -0.9999093051 | -0.6248709154 | 0.000030 | | 12 | -0.9999093090 | -0.6248973172 | 0.000012 | | 13 | -0.9999093096 | -0.6249077356 | 0.000005 | | 14 | -0.9999093097 | -0.6249118443 | 0.000002 | | 15 | -0.9999093097 | -0.6249134640 | 0.000001 | | 16 | -0.9999093097 | -0.6249141024 | 0.000000 | | 17 | -0.9999093097 | -0.6249143539 | 0.000000 | | 18 | -0.9999093097 | -0.6249144530 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.2899025894 au One-electron a energy: -0.6449512947 au One-electron b energy: -0.6449512947 au Kinetic energy: 0.9996820047 au Kinetic a energy: 0.4998410023 au Kinetic b energy: 0.4998410023 au Potential energy: -2.2895845941 au Potential a energy: -1.1447922970 au Potential b energy: -1.1447922970 au ------------------------------------------------- Two-electron energy: 0.1450132220 au Two-electron aa energy: 0.0000000000 au Two-electron ab energy: 0.1450132220 au Two-electron bb energy: -0.0000000000 au Hartree energy: 0.7699276750 au Hartree aa energy: 0.3124572265 au Hartree ab energy: 0.1450132220 au Hartree bb energy: 0.3124572265 au Exchange energy: -0.6249144530 au Exchange a energy: -0.3124572265 au Exchange b energy: -0.3124572265 au ------------------------------------------------- Electronic energy: -1.1448893674 au Nuclear repulsion: 0.1449800577 au UHF energy: -0.9999093097 au ------------------------------------------------- UHF HOMO a energy: -13.604008 eV UHF LUMO a energy: 1.248067 eV UHF HOMOa-LUMOa gap: 14.852074 eV ------------------------------------------------- UHF HOMO b energy: -13.604008 eV UHF LUMO b energy: 1.248067 eV UHF HOMOb-LUMOb gap : 14.852074 eV ------------------------------------------------- S (exact) : 1.000000 S : 2.235400 (exact) : 0.000000 : 0.999253 ------------------------------------------------- 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 0.00409037 -0.72211031 0.12103578 0.03668685 -0.00162616 2 -0.00014773 -0.02060505 -0.01488141 -0.35208486 0.09418386 3 -0.00299043 0.77757171 0.09031899 2.89064631 -0.85596403 4 0.00072189 -0.86997802 0.04396723 -1.77157334 0.60514356 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00011328 -0.00065841 -0.06900553 -0.00496522 -0.41838318 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 0.00058926 0.00238035 0.25062760 0.01819104 1.52389831 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 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-0.15394151 3.13340860 -3.41644592 59 0.00000808 0.00004002 0.00000000 0.00000000 0.00000000 60 0.00000000 0.00000000 -0.16309827 3.11848841 -3.43419943 61 -4.95575198 1.00025128 0.00000000 0.00000000 0.00000000 62 -0.44732597 -2.21627966 0.00000000 0.00000000 0.00000000 63 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702 64 -2.21627966 0.44732597 0.00000000 0.00000000 0.00000000 65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66 -2.21628604 0.44732726 0.00000000 0.00000000 0.00000000 67 -1.00025128 -4.95575198 0.00000000 0.00000000 0.00000000 68 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702 69 -0.44732726 -2.21628604 0.00000000 0.00000000 0.00000000 70 0.00000000 0.00000000 4.49660257 0.06248737 0.13856093 --------------------------------------- UHF spin-up orbital energies --------------------------------------- 1 1 -0.49993807 2 0.04586560 3 0.24473316 4 0.35089494 5 0.47726975 6 0.47814289 7 0.47814289 8 0.54486606 9 0.54486606 10 0.57909515 11 1.12836801 12 1.22256943 13 1.80455577 14 1.82507595 15 1.82507595 16 1.89491583 17 1.89491583 18 1.94439791 19 2.06813975 20 2.06813975 21 2.06815217 22 2.06815217 23 2.07260481 24 2.11292280 25 2.11292280 26 2.11292599 27 2.11292599 28 2.11666759 29 3.05825492 30 3.13453333 31 4.40381394 32 4.43009698 33 4.43009698 34 4.47974561 35 4.47974561 36 4.53864979 37 6.05500402 38 6.05500402 39 6.05500513 40 6.05500513 41 6.05500550 42 6.05500550 43 6.05509725 44 6.08670693 45 6.08670693 46 6.08670765 47 6.08670765 48 6.08670779 49 6.08670779 50 6.08679740 51 8.12084177 52 8.12084177 53 8.12084365 54 8.12084365 55 8.12225889 56 8.16498398 57 8.16498398 58 8.16498505 59 8.16498505 60 8.16638911 61 9.64014314 62 9.68944214 63 9.69998253 64 9.69998253 65 9.70388278 66 9.74342942 67 9.74342942 68 9.76974514 69 22.36511822 70 22.51067405 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.49993807 2 0.04586560 3 0.24473316 4 0.35089494 5 0.47726975 6 0.47814289 7 0.47814289 8 0.54486606 9 0.54486606 10 0.57909515 11 1.12836801 12 1.22256943 13 1.80455577 14 1.82507595 15 1.82507595 16 1.89491583 17 1.89491583 18 1.94439791 19 2.06813975 20 2.06813975 21 2.06815217 22 2.06815217 23 2.07260481 24 2.11292280 25 2.11292280 26 2.11292599 27 2.11292599 28 2.11666759 29 3.05825492 30 3.13453333 31 4.40381394 32 4.43009698 33 4.43009698 34 4.47974561 35 4.47974561 36 4.53864979 37 6.05500402 38 6.05500402 39 6.05500513 40 6.05500513 41 6.05500550 42 6.05500550 43 6.05509725 44 6.08670693 45 6.08670693 46 6.08670765 47 6.08670765 48 6.08670779 49 6.08670779 50 6.08679740 51 8.12084177 52 8.12084177 53 8.12084365 54 8.12084365 55 8.12225889 56 8.16498398 57 8.16498398 58 8.16498505 59 8.16498505 60 8.16638911 61 9.64014314 62 9.68944214 63 9.69998253 64 9.69998253 65 9.70388278 66 9.74342942 67 9.74342942 68 9.76974514 69 22.36511822 70 22.51067405 Total CPU time for UHF = 1.427 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.564 seconds ************************************************ | Configuration Interaction Singles | ************************************************ ------------------------------------------------------------- UCIS calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.392870 | 10.690535 | | 2 | 0.393100 | 10.696788 | | 3 | 0.474719 | 12.917766 | | 4 | 0.475735 | 12.945395 | | 5 | 0.586289 | 15.953729 | | 6 | 0.596138 | 16.221732 | | 7 | 0.596566 | 16.233377 | | 8 | 0.596566 | 16.233377 | | 9 | 0.602041 | 16.382375 | | 10 | 0.602041 | 16.382375 | | 11 | 0.736143 | 20.031475 | | 12 | 0.736627 | 20.044654 | | 13 | 0.903082 | 24.574108 | | 14 | 0.903082 | 24.574108 | | 15 | 0.903111 | 24.574906 | | 16 | 0.903111 | 24.574906 | | 17 | 0.904737 | 24.619139 | | 18 | 0.905322 | 24.635060 | | 19 | 1.229123 | 33.446140 | | 20 | 1.229139 | 33.446571 | ------------------------------------------------------------- --------------------------------------------------------------- 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 -0.379616 0.144108 0.037766 3 0.000000 0.000000 0.199297 0.039719 0.012570 4 -0.000000 -0.000000 0.000000 0.000000 0.000000 5 -0.000000 0.000000 1.253273 1.570693 0.613920 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 0.749543 -1.106291 0.000000 1.785693 0.716707 10 1.106291 0.749543 -0.000000 1.785693 0.716707 11 -0.000000 -0.000000 -0.272543 0.074280 0.036454 12 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 0.014849 -0.001095 -0.000000 0.000222 0.000133 14 -0.001095 -0.014849 -0.000000 0.000222 0.000133 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 -0.043270 0.001872 0.001130 19 0.000000 -0.000000 0.000000 0.000000 0.000000 20 -0.000000 0.000000 0.009989 0.000100 0.000082 --------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: 10.690535 eV f = 0.0000 = 0.3033 ------------------------------------------------------------- 1A -> 2A = 0.685248 1A -> 3A = 0.164519 1B -> 2B = -0.685248 1B -> 3B = -0.164519 ------------------------------------------------------------- Excitation n. 2: 10.696788 eV f = 0.0378 = 0.3155 ------------------------------------------------------------- 1A -> 2A = -0.687017 1A -> 3A = -0.152414 1B -> 2B = -0.687017 1B -> 3B = -0.152414 ------------------------------------------------------------- Excitation n. 3: 12.917766 eV f = 0.0126 = 0.9202 ------------------------------------------------------------- 1A -> 2A = 0.146556 1A -> 3A = -0.684052 1B -> 2B = 0.146556 1B -> 3B = -0.684052 ------------------------------------------------------------- Excitation n. 4: 12.945395 eV f = 0.0000 = 0.9191 ------------------------------------------------------------- 1A -> 2A = -0.160572 1A -> 3A = 0.681640 1B -> 2B = 0.160572 1B -> 3B = -0.681640 ------------------------------------------------------------- Excitation n. 5: 15.953729 eV f = 0.6139 = 0.9304 ------------------------------------------------------------- 1A -> 4A = 0.403809 1A -> 5A = 0.532967 1A -> 10A = -0.208940 1B -> 4B = 0.403809 1B -> 5B = -0.532967 1B -> 10B = -0.208940 ------------------------------------------------------------- Excitation n. 6: 16.221732 eV f = 0.0000 = 0.9280 ------------------------------------------------------------- 1A -> 4A = 0.413178 1A -> 5A = 0.527416 1A -> 10A = -0.210504 1B -> 4B = -0.413178 1B -> 5B = 0.527416 1B -> 10B = 0.210504 ------------------------------------------------------------- Excitation n. 7: 16.233377 eV f = 0.0000 = 1.0007 ------------------------------------------------------------- 1A -> 6A = 0.618008 1A -> 7A = -0.340366 1B -> 6B = -0.409192 1B -> 7B = 0.574756 ------------------------------------------------------------- Excitation n. 8: 16.233377 eV f = 0.0000 = 1.0007 ------------------------------------------------------------- 1A -> 6A = -0.340366 1A -> 7A = -0.618008 1B -> 6B = -0.574756 1B -> 7B = -0.409192 ------------------------------------------------------------- Excitation n. 9: 16.382375 eV f = 0.7167 = 0.9995 ------------------------------------------------------------- 1A -> 6A = 0.485927 1A -> 7A = 0.511297 1B -> 6B = -0.452011 1B -> 7B = -0.541513 ------------------------------------------------------------- Excitation n. 10: 16.382375 eV f = 0.7167 = 0.9995 ------------------------------------------------------------- 1A -> 6A = 0.511297 1A -> 7A = -0.485927 1B -> 6B = 0.541513 1B -> 7B = -0.452011 ------------------------------------------------------------- Excitation n. 11: 20.031475 eV f = 0.0365 = 0.8583 ------------------------------------------------------------- 1A -> 4A = 0.577187 1A -> 5A = -0.390026 1A -> 10A = 0.114604 1B -> 4B = 0.577187 1B -> 5B = 0.390026 1B -> 10B = 0.114604 ------------------------------------------------------------- Excitation n. 12: 20.044654 eV f = 0.0000 = 0.8617 ------------------------------------------------------------- 1A -> 4A = -0.570753 1A -> 5A = 0.397573 1A -> 10A = -0.120283 1B -> 4B = 0.570753 1B -> 5B = 0.397573 1B -> 10B = 0.120283 ------------------------------------------------------------- Excitation n. 13: 24.574108 eV f = 0.0001 = 1.0004 ------------------------------------------------------------- 1A -> 8A = 0.700518 1B -> 8B = 0.705393 ------------------------------------------------------------- Excitation n. 14: 24.574108 eV f = 0.0001 = 1.0004 ------------------------------------------------------------- 1A -> 9A = 0.700518 1B -> 9B = -0.705393 ------------------------------------------------------------- Excitation n. 15: 24.574906 eV f = 0.0000 = 0.9993 ------------------------------------------------------------- 1A -> 8A = 0.703918 1B -> 8B = -0.703387 ------------------------------------------------------------- Excitation n. 16: 24.574906 eV f = 0.0000 = 0.9993 ------------------------------------------------------------- 1A -> 9A = -0.703918 1B -> 9B = -0.703387 ------------------------------------------------------------- Excitation n. 17: 24.619139 eV f = 0.0000 = 1.0023 ------------------------------------------------------------- 1A -> 5A = 0.238110 1A -> 10A = 0.661589 1B -> 5B = 0.238110 1B -> 10B = -0.661589 ------------------------------------------------------------- Excitation n. 18: 24.635060 eV f = 0.0011 = 0.9888 ------------------------------------------------------------- 1A -> 5A = 0.233546 1A -> 10A = 0.663159 1B -> 5B = -0.233546 1B -> 10B = 0.663159 ------------------------------------------------------------- Excitation n. 19: 33.446140 eV f = 0.0000 = 1.0003 ------------------------------------------------------------- 1A -> 11A = -0.702145 1B -> 11B = 0.702145 ------------------------------------------------------------- Excitation n. 20: 33.446571 eV f = 0.0001 = 0.9998 ------------------------------------------------------------- 1A -> 11A = 0.702122 1B -> 11B = 0.702122 Thomas-Reiche-Kuhn sum rule = 2.135603 Total CPU time for CIS = 0.006 seconds Total CPU time for QuAcK = 16.747 seconds