****************************************** * eDFT: density-functional for ensembles * ****************************************** ---------------------- 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 1.4000000000 ------------------ Nuclear repulsion energy = 0.7142857143 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.95000000 2 0.05000000 Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 0.000000 2 1 H 0.000000 0.000000 0.740848 ----------------------------------------------------------------------- Nuclear repulsion : 0.714285662548 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.018080 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.947981 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.428 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RS51 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 16.8514968263 | -0.7873636885 | -0.1051016128 | 0.053106 | 2.000019 | | 2 | -1.0966468041 | -0.5277533255 | -0.0904710145 | 0.030126 | 2.000000 | | 3 | -1.0976927322 | -0.5330393438 | -0.0909947217 | 0.018619 | 2.000000 | | 4 | -1.0980930130 | -0.5357062669 | -0.0913217629 | 0.002034 | 2.000000 | | 5 | -1.0981020465 | -0.5369070661 | -0.0914334584 | 0.000024 | 2.000000 | | 6 | -1.0981020512 | -0.5369142584 | -0.0914347204 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.4183940677 au Kinetic energy: 1.0900784178 au Potential energy: -3.5084724854 au ------------------------------------------------- Two-electron energy: 0.6060063022 au Coulomb energy: 1.2343552809 au Exchange energy: -0.5369142584 au Correlation energy: -0.0914347204 au ------------------------------------------------- Electronic energy: -1.8123877654 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -1.0981020512 au ------------------------------------------------- KS HOMO energy: -11.017974 eV KS LUMO energy: -0.319436 eV KS HOMO-LUMO gap: 10.698538 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.81971570 -0.23809321 -0.13598406 0.24378841 0.00000000 2 0.27916636 -0.22275665 -0.02577511 -0.76106277 0.00000000 3 0.12292114 0.64615482 -0.50180273 -5.74849329 0.00000000 4 0.00416471 -3.43296060 0.68525793 -4.92501293 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857 7 0.01116150 0.00701623 -0.00557352 -0.01114538 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715 10 0.01209123 0.01973401 -0.00113035 -0.34041257 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329 12 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523 13 0.00144460 0.24649668 -0.04926065 -2.06864635 0.00000000 14 0.00001016 -0.00162731 0.01087181 -0.00933630 0.00000000 15 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011564 17 0.00001020 -0.00162732 0.01087180 -0.00933628 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00200189 19 0.00098182 -0.00122001 0.01160422 -0.02367463 0.00000000 20 0.00517119 -0.03896172 0.08475765 -0.10383861 0.00000000 21 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00012728 23 0.00517124 -0.03896176 0.08475768 -0.10383858 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00220352 25 0.00454465 -0.04031371 0.09145858 -0.27060302 0.00000000 26 0.81971570 0.23809321 -0.13598406 -0.24378841 0.00000000 27 0.27916636 0.22275665 -0.02577511 0.76106277 0.00000000 28 0.12292114 -0.64615482 -0.50180274 5.74849329 0.00000000 29 0.00416471 3.43296060 0.68525793 4.92501293 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112804 31 0.00000000 0.00000000 0.00000000 0.00000000 0.01952857 32 -0.01116150 0.00701623 0.00557352 -0.01114538 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020085 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00347715 35 -0.01209123 0.01973401 0.00113035 -0.34041257 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02923329 37 0.00000000 0.00000000 0.00000000 0.00000000 0.50608523 38 -0.00144460 0.24649668 0.04926065 -2.06864635 0.00000000 39 0.00001016 0.00162731 0.01087181 0.00933630 0.00000000 40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00011564 42 0.00001020 0.00162732 0.01087180 0.00933628 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200189 44 0.00098182 0.00122001 0.01160422 0.02367463 0.00000000 45 0.00517119 0.03896172 0.08475765 0.10383861 0.00000000 46 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012728 48 0.00517124 0.03896176 0.08475768 0.10383858 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00220352 50 0.00454465 0.04031371 0.09145858 0.27060302 0.00000000 6 7 8 9 10 1 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878 2 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383 3 0.00000000 2.03979804 0.00000000 0.00000000 1.69752037 4 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730806 5 0.01952855 0.00000000 -0.00080260 -0.01372338 0.00000000 6 0.00112804 0.00000000 0.01372338 -0.00080260 0.00000000 7 0.00000000 0.00544422 0.00000000 0.00000000 -0.00565237 8 0.00347719 0.00000000 0.02001213 0.34217969 0.00000000 9 0.00020085 0.00000000 -0.34217977 0.02001213 0.00000000 10 0.00000000 -0.17704857 0.00000000 0.00000000 0.07303443 11 0.50608522 0.00000000 0.17421332 2.97880654 0.00000000 12 0.02923329 0.00000000 -2.97880667 0.17421331 0.00000000 13 0.00000000 -1.43950880 0.00000000 0.00000000 2.01223711 14 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000 17 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583 18 0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000 19 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152 20 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829 21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001 22 -0.00220364 0.00000000 0.02087790 0.35698308 0.00000000 23 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811 24 -0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000 25 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343 26 0.00000000 -0.53477478 0.00000000 0.00000000 -0.60793878 27 0.00000000 -0.23307424 0.00000000 0.00000000 -1.00337383 28 0.00000000 2.03979805 0.00000000 0.00000000 1.69752036 29 0.00000000 -0.66187183 0.00000000 0.00000000 -0.22730807 30 0.01952855 0.00000000 0.00080260 0.01372338 0.00000000 31 0.00112804 0.00000000 -0.01372338 0.00080260 0.00000000 32 0.00000000 -0.00544422 0.00000000 0.00000000 0.00565237 33 0.00347719 0.00000000 -0.02001213 -0.34217969 0.00000000 34 0.00020085 0.00000000 0.34217977 -0.02001213 0.00000000 35 0.00000000 0.17704857 0.00000000 0.00000000 -0.07303443 36 0.50608522 0.00000000 -0.17421332 -2.97880654 0.00000000 37 0.02923329 0.00000000 2.97880667 -0.17421331 0.00000000 38 0.00000000 1.43950880 0.00000000 0.00000000 -2.01223710 39 0.00000000 -0.03265342 0.00000000 0.00000000 -0.04745580 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.00200190 0.00000000 -0.00000447 -0.00007649 0.00000000 42 0.00000000 -0.03265344 0.00000000 0.00000000 -0.04745583 43 -0.00011564 0.00000000 0.00007649 -0.00000447 0.00000000 44 0.00000000 -0.03913701 0.00000000 0.00000000 -0.06167152 45 0.00000000 -0.24251445 0.00000000 0.00000000 -0.55880829 46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001 47 0.00220364 0.00000000 0.02087790 0.35698308 0.00000000 48 0.00000000 -0.24251443 0.00000000 0.00000000 -0.55880811 49 0.00012729 0.00000000 -0.35698316 0.02087789 0.00000000 50 0.00000000 -0.60490423 0.00000000 0.00000000 -0.23560343 11 12 13 14 15 1 -0.38776572 0.89734606 -0.00000011 0.00000002 0.06010776 2 -3.07905098 3.00171058 -0.00000059 0.00000009 -0.73140700 3 -72.68038669 -75.26432713 0.00000009 -0.00000002 -2.02500380 4 -3.30939393 0.93879988 0.00000007 -0.00000001 0.35741825 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.01080261 -0.04037543 -0.00000002 0.00000000 -0.06705289 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -1.49428771 -0.51909936 0.00000014 -0.00000002 0.38811650 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -17.09812393 -15.39894452 0.00000142 -0.00000021 1.80299294 14 0.02207136 0.08310758 -0.03099888 0.00115107 0.06427120 15 0.00000000 -0.00000000 0.00132914 0.03579437 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.02207134 0.08310761 0.03099884 -0.00115107 0.06427115 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.05176227 0.03785431 -0.00000002 0.00000000 0.07940584 20 0.70601885 2.01507617 0.46980016 -0.01744489 0.33337779 21 0.00000000 0.00000001 -0.02014367 -0.54247881 -0.00000003 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.70601879 2.01507597 -0.46980071 0.01744497 0.33337820 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.20355437 1.65592374 0.00000065 -0.00000010 1.91502007 26 0.38776572 -0.89734606 -0.00000011 0.00000002 0.06010776 27 3.07905098 -3.00171058 -0.00000059 0.00000009 -0.73140700 28 72.68038669 75.26432713 0.00000009 -0.00000002 -2.02500380 29 3.30939393 -0.93879988 0.00000007 -0.00000001 0.35741825 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.01080261 -0.04037543 0.00000002 -0.00000000 0.06705289 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -1.49428771 -0.51909936 -0.00000014 0.00000002 -0.38811650 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -17.09812393 -15.39894452 -0.00000142 0.00000021 -1.80299294 39 -0.02207136 -0.08310758 -0.03099888 0.00115107 0.06427120 40 -0.00000000 0.00000000 0.00132914 0.03579437 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.02207134 -0.08310761 0.03099884 -0.00115107 0.06427115 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.05176227 -0.03785431 -0.00000002 0.00000000 0.07940584 45 -0.70601885 -2.01507617 0.46980016 -0.01744489 0.33337779 46 -0.00000000 -0.00000001 -0.02014367 -0.54247881 -0.00000003 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.70601879 -2.01507597 -0.46980071 0.01744497 0.33337820 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.20355437 -1.65592374 0.00000065 -0.00000010 1.91502007 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364 2 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903 3 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933 4 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090 5 -0.00188302 -0.03317597 0.00463005 -0.06204878 0.00000000 6 0.03317596 -0.00188302 -0.06204879 -0.00463005 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00135540 8 0.03634448 0.64033387 -0.07166022 0.96034207 0.00000000 9 -0.64033386 0.03634448 0.96034197 0.07166022 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14004539 11 -0.02274284 -0.40069388 -0.20765516 2.78285477 0.00000000 12 0.40069390 -0.02274284 2.78285460 0.20765517 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -1.54346615 14 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 -0.00057228 -0.01008279 -0.00109401 0.01466122 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674 18 0.01008277 -0.00057229 0.01466121 0.00109401 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793 20 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 22 0.00945928 0.16665799 -0.10400835 1.39384994 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790 24 -0.16665797 0.00945928 1.39384988 0.10400835 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851 26 0.00000000 0.00000000 0.00000000 0.00000000 0.34373364 27 0.00000000 0.00000000 0.00000000 0.00000000 0.77966903 28 0.00000000 0.00000000 0.00000000 0.00000000 -2.66064933 29 0.00000000 0.00000000 0.00000000 0.00000000 0.22724090 30 -0.00188302 -0.03317597 -0.00463005 0.06204878 0.00000000 31 0.03317596 -0.00188302 0.06204879 0.00463005 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00135540 33 0.03634448 0.64033387 0.07166022 -0.96034207 0.00000000 34 -0.64033386 0.03634448 -0.96034197 -0.07166022 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 0.14004539 36 -0.02274284 -0.40069388 0.20765516 -2.78285477 0.00000000 37 0.40069390 -0.02274284 -2.78285460 -0.20765517 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 1.54346615 39 0.00000000 0.00000000 0.00000000 0.00000000 0.13642673 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00057228 0.01008279 -0.00109401 0.01466122 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 0.13642674 43 -0.01008277 0.00057229 0.01466121 0.00109401 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.15079793 45 0.00000000 0.00000000 0.00000000 0.00000000 1.38112811 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 47 -0.00945928 -0.16665799 -0.10400835 1.39384994 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 1.38112790 49 0.16665797 -0.00945928 1.39384988 0.10400835 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.24988851 21 22 23 24 25 1 0.23186327 0.00000025 -0.00000003 0.00000000 0.00000000 2 -10.40641052 -0.00002070 0.00000223 0.00000000 0.00000000 3 -40.23856245 -0.00006369 0.00000677 0.00000000 0.00000000 4 -1.94960685 -0.00000406 0.00000044 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409 6 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893 7 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975 9 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711 10 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297 12 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414 13 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000 14 0.01164904 -0.04372584 -0.00023495 0.00000000 0.00000000 15 0.00000001 -0.00027130 0.05049015 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00223785 0.03310216 17 0.01164889 0.04372577 0.00023496 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.03310216 0.00223785 19 -0.19389918 -0.00000042 0.00000005 0.00000000 0.00000000 20 0.49211519 1.34693849 0.00723754 0.00000000 0.00000000 21 -0.00000036 0.00835721 -1.55531037 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.07854588 -1.16184475 23 0.49212071 -1.34693816 -0.00723757 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -1.16184475 -0.07854588 25 -2.34808847 -0.00000518 0.00000056 0.00000000 0.00000000 26 -0.23186327 -0.00000025 0.00000003 0.00000000 0.00000000 27 10.40641052 0.00002070 -0.00000223 0.00000000 0.00000000 28 40.23856245 0.00006369 -0.00000677 0.00000000 0.00000000 29 1.94960685 0.00000406 -0.00000044 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00297893 -0.04406409 31 0.00000000 0.00000000 0.00000000 -0.04406408 -0.00297893 32 -0.05633462 -0.00000010 0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 -0.04054711 0.59976975 34 0.00000000 0.00000000 0.00000000 0.59976974 0.04054711 35 -4.20950702 -0.00000808 0.00000087 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.01167413 -0.17268297 37 0.00000000 0.00000000 0.00000000 -0.17268292 -0.01167414 38 -9.96286775 -0.00001658 0.00000177 0.00000000 0.00000000 39 -0.01164904 0.04372584 0.00023495 0.00000000 0.00000000 40 -0.00000001 0.00027130 -0.05049015 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00223785 -0.03310216 42 -0.01164889 -0.04372577 -0.00023496 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.03310216 -0.00223785 44 0.19389918 0.00000042 -0.00000005 0.00000000 0.00000000 45 -0.49211519 -1.34693849 -0.00723754 0.00000000 0.00000000 46 0.00000036 -0.00835721 1.55531037 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 -0.07854588 1.16184475 48 -0.49212071 1.34693816 0.00723757 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 1.16184475 0.07854588 50 2.34808847 0.00000518 -0.00000056 0.00000000 0.00000000 26 27 28 29 30 1 -0.26489925 0.44692651 0.00000000 0.00000000 1.23088325 2 5.28259307 -2.18210946 0.00000000 0.00000000 29.32073199 3 70.67935482 -1.18330142 0.00000000 0.00000000 37.93458493 4 -0.31511105 0.18007820 0.00000000 0.00000000 1.03406733 5 0.00000000 0.00000000 0.00446749 0.07795144 0.00000000 6 0.00000000 0.00000000 -0.07795141 0.00446749 0.00000000 7 0.07328675 -0.08702735 0.00000000 0.00000000 0.09619917 8 0.00000000 0.00000000 -0.21278111 -3.71273148 0.00000000 9 0.00000000 0.00000000 3.71273148 -0.21278111 0.00000000 10 3.31583742 2.21358665 0.00000000 0.00000000 13.56405003 11 0.00000000 0.00000000 -0.11142899 -1.94427926 0.00000000 12 0.00000000 0.00000000 1.94427929 -0.11142899 0.00000000 13 14.34029366 1.46039488 0.00000000 0.00000000 8.73946391 14 -0.19703533 0.05208228 0.00000000 0.00000000 -0.06421033 15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000 17 -0.19703531 0.05208231 0.00000000 0.00000000 -0.06421026 18 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000 19 0.00084340 0.12525529 0.00000000 0.00000000 0.39193223 20 -3.89930671 0.16732615 0.00000000 0.00000000 -1.95566504 21 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000 22 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000 23 -3.89930629 0.16732612 0.00000000 0.00000000 -1.95566511 24 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000 25 -1.16300023 2.42796191 0.00000000 0.00000000 1.95562916 26 0.26489925 0.44692651 0.00000000 0.00000000 -1.23088325 27 -5.28259307 -2.18210946 0.00000000 0.00000000 -29.32073199 28 -70.67935482 -1.18330142 0.00000000 0.00000000 -37.93458493 29 0.31511105 0.18007820 0.00000000 0.00000000 -1.03406733 30 0.00000000 0.00000000 -0.00446749 -0.07795144 0.00000000 31 0.00000000 0.00000000 0.07795141 -0.00446749 0.00000000 32 0.07328675 0.08702735 0.00000000 0.00000000 0.09619917 33 0.00000000 0.00000000 0.21278111 3.71273148 0.00000000 34 0.00000000 0.00000000 -3.71273148 0.21278111 0.00000000 35 3.31583742 -2.21358665 0.00000000 0.00000000 13.56405003 36 0.00000000 0.00000000 0.11142899 1.94427926 0.00000000 37 0.00000000 0.00000000 -1.94427929 0.11142899 0.00000000 38 14.34029366 -1.46039488 0.00000000 0.00000000 8.73946391 39 0.19703533 0.05208228 0.00000000 0.00000000 0.06421033 40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 -0.00491324 -0.08572909 0.00000000 42 0.19703531 0.05208231 0.00000000 0.00000000 0.06421026 43 0.00000000 0.00000000 0.08572912 -0.00491324 0.00000000 44 -0.00084340 0.12525529 0.00000000 0.00000000 -0.39193223 45 3.89930671 0.16732615 0.00000000 0.00000000 1.95566504 46 0.00000003 0.00000000 0.00000000 0.00000000 -0.00000000 47 0.00000000 0.00000000 -0.10507742 -1.83345333 0.00000000 48 3.89930629 0.16732612 0.00000000 0.00000000 1.95566511 49 0.00000000 0.00000000 1.83345335 -0.10507742 0.00000000 50 1.16300023 2.42796191 0.00000000 0.00000000 -1.95562916 31 32 33 34 35 1 6.68641673 5.57890179 0.00000000 0.00000000 -0.00000115 2 -2.25922441 -20.42503338 0.00000000 0.00000000 0.00000051 3 -2.48743333 -46.38490995 0.00000000 0.00000000 0.00000041 4 0.20460570 0.45077333 0.00000000 0.00000000 -0.00000003 5 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000 6 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000 7 -0.02160104 -0.56801180 0.00000000 0.00000000 0.00000002 8 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000 9 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000 10 -0.40384257 -8.83747785 0.00000000 0.00000000 0.00000011 11 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000 12 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000 13 -0.72683455 -9.05607748 0.00000000 0.00000000 0.00000011 14 0.56894088 0.69091177 0.00000000 0.00000000 0.59134395 15 0.00000001 0.00000000 0.00000000 0.00000000 0.00077241 16 0.00000000 0.00000000 -0.01863570 -0.33070375 0.00000000 17 0.56894071 0.69091176 0.00000000 0.00000000 -0.59134427 18 0.00000000 0.00000000 0.33070374 -0.01863570 0.00000000 19 0.91532984 -0.23626574 0.00000000 0.00000000 -0.00000018 20 1.57082907 4.11401824 0.00000000 0.00000000 -0.21247712 21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00027753 22 0.00000000 0.00000000 0.00900400 0.15978245 0.00000000 23 1.57082914 4.11401822 0.00000000 0.00000000 0.21247656 24 0.00000000 0.00000000 -0.15978244 0.00900400 0.00000000 25 0.82072291 1.40910951 0.00000000 0.00000000 -0.00000014 26 6.68641673 -5.57890179 0.00000000 0.00000000 -0.00000115 27 -2.25922441 20.42503338 0.00000000 0.00000000 0.00000051 28 -2.48743333 46.38490995 0.00000000 0.00000000 0.00000041 29 0.20460570 -0.45077333 0.00000000 0.00000000 -0.00000003 30 0.00000000 0.00000000 -0.03562579 -0.63220499 0.00000000 31 0.00000000 0.00000000 0.63220500 -0.03562579 0.00000000 32 0.02160104 -0.56801180 0.00000000 0.00000000 -0.00000002 33 0.00000000 0.00000000 0.02588894 0.45941760 0.00000000 34 0.00000000 0.00000000 -0.45941763 0.02588893 0.00000000 35 0.40384257 -8.83747785 0.00000000 0.00000000 -0.00000011 36 0.00000000 0.00000000 -0.00901524 -0.15998185 0.00000000 37 0.00000000 0.00000000 0.15998186 -0.00901524 0.00000000 38 0.72683455 -9.05607748 0.00000000 0.00000000 -0.00000011 39 0.56894088 -0.69091177 0.00000000 0.00000000 0.59134395 40 0.00000001 -0.00000000 0.00000000 0.00000000 0.00077241 41 0.00000000 0.00000000 0.01863570 0.33070375 0.00000000 42 0.56894071 -0.69091176 0.00000000 0.00000000 -0.59134427 43 0.00000000 0.00000000 -0.33070374 0.01863570 0.00000000 44 0.91532984 0.23626574 0.00000000 0.00000000 -0.00000018 45 1.57082907 -4.11401824 0.00000000 0.00000000 -0.21247712 46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00027753 47 0.00000000 0.00000000 -0.00900400 -0.15978245 0.00000000 48 1.57082914 -4.11401822 0.00000000 0.00000000 0.21247656 49 0.00000000 0.00000000 0.15978244 -0.00900400 0.00000000 50 0.82072291 -1.40910951 0.00000000 0.00000000 -0.00000014 36 37 38 39 40 1 -0.00000013 -0.14751555 -0.00000028 -0.00000003 0.00000000 2 0.00000006 -1.80223896 -0.00000506 -0.00000056 0.00000000 3 0.00000005 -0.58055344 -0.00000540 -0.00000060 0.00000000 4 -0.00000000 0.08053146 -0.00000009 -0.00000001 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182 7 0.00000000 -1.00394153 0.00000001 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218 10 0.00000001 2.15454704 -0.00000230 -0.00000026 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420 13 0.00000001 0.71969169 -0.00000118 -0.00000013 0.00000000 14 -0.00066894 0.04266447 -0.82000108 0.00092834 0.00000000 15 0.68282536 0.00000000 -0.00107193 -0.94685584 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03575399 17 0.00066890 0.04266445 0.82000135 -0.00092831 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61314425 19 -0.00000002 0.52826203 -0.00000016 -0.00000002 0.00000000 20 0.00024032 0.10823401 0.45714598 -0.00051749 0.00000000 21 -0.24534714 0.00000000 0.00059760 0.52786634 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.02141664 23 -0.00024038 0.10823401 -0.45714518 0.00051758 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36727348 25 -0.00000002 1.53300420 -0.00000015 -0.00000002 0.00000000 26 -0.00000013 -0.14751555 0.00000028 0.00000003 0.00000000 27 0.00000006 -1.80223896 0.00000506 0.00000056 0.00000000 28 0.00000005 -0.58055344 0.00000540 0.00000060 0.00000000 29 -0.00000000 0.08053146 0.00000009 0.00000001 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.04026957 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69058182 32 -0.00000000 1.00394153 0.00000001 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746358 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47097218 35 -0.00000001 -2.15454704 -0.00000230 -0.00000026 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00652717 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11193420 38 -0.00000001 -0.71969169 -0.00000118 -0.00000013 0.00000000 39 -0.00066894 0.04266447 0.82000108 -0.00092834 0.00000000 40 0.68282536 0.00000000 0.00107193 0.94685584 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.03575399 42 0.00066890 0.04266445 -0.82000135 0.00092831 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61314425 44 -0.00000002 0.52826203 0.00000016 0.00000002 0.00000000 45 0.00024032 0.10823401 -0.45714598 0.00051749 0.00000000 46 -0.24534714 0.00000000 -0.00059760 -0.52786634 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02141664 48 -0.00024038 0.10823401 0.45714518 -0.00051758 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.36727348 50 -0.00000002 1.53300420 0.00000015 0.00000002 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -4.02209375 -4.87732351 2 0.00000000 0.00000000 0.00000000 -19.99017616 3.94118360 3 0.00000000 0.00000000 0.00000000 -10.52240571 1.97074662 4 0.00000000 0.00000000 0.00000000 -0.73516575 -0.16118200 5 0.69058183 -0.03388477 -0.58326227 0.00000000 0.00000000 6 0.04026957 0.58326231 -0.03388477 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.25050094 -0.10329959 8 -0.47097219 0.18798944 3.23588283 0.00000000 0.00000000 9 -0.02746358 -3.23588285 0.18798944 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.96203390 0.69733687 11 0.11193421 0.04232192 0.72849179 0.00000000 0.00000000 12 0.00652717 -0.72849180 0.04232192 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.85011332 0.37190551 14 0.00000000 0.00000000 0.00000000 0.01197946 -1.77969160 15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000 16 -0.61314424 0.05984843 1.03017769 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.01197926 -1.77969155 18 -0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.65931563 -1.20161425 20 0.00000000 0.00000000 0.00000000 0.26608436 -1.37893435 21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000 22 0.36727347 0.05824449 1.00256875 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26608448 -1.37893436 24 0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.75263036 -0.88008604 26 0.00000000 0.00000000 0.00000000 4.02209375 -4.87732351 27 0.00000000 0.00000000 0.00000000 19.99017616 3.94118360 28 0.00000000 0.00000000 0.00000000 10.52240571 1.97074662 29 0.00000000 0.00000000 0.00000000 0.73516575 -0.16118200 30 0.69058183 0.03388477 0.58326227 0.00000000 0.00000000 31 0.04026957 -0.58326231 0.03388477 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.25050094 0.10329959 33 -0.47097219 -0.18798944 -3.23588283 0.00000000 0.00000000 34 -0.02746358 3.23588285 -0.18798944 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.96203390 -0.69733687 36 0.11193421 -0.04232192 -0.72849179 0.00000000 0.00000000 37 0.00652717 0.72849180 -0.04232192 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.85011332 -0.37190551 39 0.00000000 0.00000000 0.00000000 -0.01197946 -1.77969160 40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000 41 0.61314424 0.05984843 1.03017769 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.01197926 -1.77969155 43 0.03575399 -1.03017765 0.05984844 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.65931563 -1.20161425 45 0.00000000 0.00000000 0.00000000 -0.26608436 -1.37893435 46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000 47 -0.36727347 0.05824449 1.00256875 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26608448 -1.37893436 49 -0.02141664 -1.00256877 0.05824449 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.75263036 -0.88008604 46 47 48 49 50 1 0.00000000 0.00000000 2.63766679 -5.76540787 14.46117575 2 0.00000000 0.00000000 -18.57670340 0.12122834 9.69723496 3 0.00000000 0.00000000 -30.67217569 0.25927642 -4.20519215 4 0.00000000 0.00000000 0.36016535 -0.03287021 0.64480506 5 0.06339928 -1.12904064 0.00000000 0.00000000 0.00000000 6 -1.12904062 -0.06339928 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.37752461 -0.17027324 3.00950186 8 -0.00788510 0.14042117 0.00000000 0.00000000 0.00000000 9 0.14042115 0.00788510 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.06470295 1.06224713 6.06010822 11 -0.02691163 0.47925348 0.00000000 0.00000000 0.00000000 12 0.47925350 0.02691163 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.87609095 0.00849017 -0.22381671 14 0.00000000 0.00000000 1.77254046 -0.43192682 0.83275106 15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000 16 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77254035 -0.43192681 0.83275105 18 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.65686175 1.26044760 3.59697037 20 0.00000000 0.00000000 3.22992400 -0.15978315 0.99624813 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.22992404 -0.15978316 0.99624813 24 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35405299 0.12343272 1.84096653 26 0.00000000 0.00000000 -2.63766679 -5.76540787 -14.46117575 27 0.00000000 0.00000000 18.57670340 0.12122834 -9.69723496 28 0.00000000 0.00000000 30.67217569 0.25927642 4.20519215 29 0.00000000 0.00000000 -0.36016535 -0.03287021 -0.64480506 30 -0.06339928 1.12904064 0.00000000 0.00000000 0.00000000 31 1.12904062 0.06339928 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.37752461 0.17027324 3.00950186 33 0.00788510 -0.14042117 0.00000000 0.00000000 0.00000000 34 -0.14042115 -0.00788510 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.06470295 -1.06224713 6.06010822 36 0.02691163 -0.47925348 0.00000000 0.00000000 0.00000000 37 -0.47925350 -0.02691163 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.87609095 -0.00849017 -0.22381671 39 0.00000000 0.00000000 -1.77254046 -0.43192682 -0.83275106 40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000 41 0.07193320 -1.28101613 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77254035 -0.43192681 -0.83275105 43 -1.28101616 -0.07193319 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.65686175 1.26044760 -3.59697037 45 0.00000000 0.00000000 -3.22992400 -0.15978315 -0.99624813 46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 47 -0.01794964 0.31965457 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.22992404 -0.15978316 -0.99624813 49 0.31965458 0.01794964 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35405299 0.12343272 -1.84096653 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.40490310 2 -0.01173906 3 0.00141344 4 0.07441050 5 0.09021928 6 0.09021942 7 0.18176023 8 0.21535071 9 0.21535078 10 0.23496005 11 0.29693301 12 0.40789780 13 0.61142997 14 0.61142998 15 0.66298058 16 0.69589049 17 0.69589071 18 0.72735240 19 0.72735241 20 0.80618705 21 0.87708910 22 0.89202270 23 0.89202279 24 0.90324833 25 0.90324835 26 1.06792356 27 1.56355019 28 1.68771199 29 1.68771212 30 2.07877885 31 2.57487033 32 2.73896199 33 3.20504679 34 3.20504703 35 3.23037231 36 3.23037347 37 3.86630839 38 4.02641005 39 4.02641213 40 4.03604517 41 4.03604529 42 4.12142980 43 4.12142990 44 4.76252641 45 5.14396202 46 5.34561523 47 5.34561552 48 5.35332417 49 5.58814683 50 9.49355903 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -1.0981020512 au GIC Ensemble energy: -1.0654278380 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1319025442 au Kinetic energy state 2: 0.2954200166 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.6359829347 au Potential energy state 2: -1.0857739499 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3142311864 au Hartree energy state 2: 0.3701973412 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5656111804 au Exchange energy state 2: 0.0083272606 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0945236415 au Correlation energy state 2: -0.0327452181 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1356983118 au Individual energy state 2: 0.2697111646 au ------------------------------------------------- Excitation energy 1 -> 2: 1.4054094764 au x energy contribution : 0.5739384410 au c energy contribution : 0.0617784234 au xc energy contribution : 0.6357168644 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 38.2431397782 eV x energy contribution : 15.6176604702 eV c energy contribution : 1.6810765270 eV xc energy contribution : 17.2987369971 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 40.813 seconds