****************************************** * 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 0.52500000 2 0.47500000 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 0.015981 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.912800 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.465 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 | 13.6329012936 | -0.6561396601 | -0.0996786727 | 0.167132 | 2.000009 | | 2 | -0.6742576423 | -0.3229084405 | -0.0688859437 | 0.057079 | 2.000000 | | 3 | -0.7125715840 | -0.4032752984 | -0.0787748794 | 0.006511 | 2.000000 | | 4 | -0.7128410210 | -0.4067078071 | -0.0792133784 | 0.000941 | 2.000000 | | 5 | -0.7128548083 | -0.4083538646 | -0.0794069733 | 0.000019 | 2.000000 | | 6 | -0.7128548270 | -0.4084344578 | -0.0794178387 | 0.000019 | 2.000000 | | 7 | -0.7128548316 | -0.4084040539 | -0.0794143790 | 0.000001 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8382742170 au Kinetic energy: 1.0170801949 au Potential energy: -2.8553544119 au ------------------------------------------------- Two-electron energy: 0.4111336711 au Coulomb energy: 0.8989521040 au Exchange energy: -0.4084040539 au Correlation energy: -0.0794143790 au ------------------------------------------------- Electronic energy: -1.4271405459 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.7128548316 au ------------------------------------------------- KS HOMO energy: -15.746692 eV KS LUMO energy: -1.981250 eV KS HOMO-LUMO gap: 13.765443 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.91421132 0.42275844 0.20398656 0.00000000 0.00000000 2 0.29105161 0.19511073 0.06370941 0.00000000 0.00000000 3 0.08634859 -0.91050370 0.20944677 0.00000000 0.00000000 4 -0.00106218 1.55071255 -0.58767527 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.01965811 -0.00112057 6 0.00000000 0.00000000 0.00000000 0.00112057 0.01965812 7 0.01674219 -0.01327520 0.00669131 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.04547684 -0.00259232 9 0.00000000 0.00000000 0.00000000 0.00259232 0.04547683 10 0.02478554 -0.07960451 0.02383122 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.48114239 -0.02742658 12 0.00000000 0.00000000 0.00000000 0.02742658 0.48114240 13 0.00493130 -0.49635211 0.16563660 0.00000000 0.00000000 14 0.00065225 -0.00004389 -0.00589138 0.00000000 0.00000000 15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00354017 -0.00020180 17 0.00065225 -0.00004389 -0.00589140 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00020180 0.00354017 19 0.00353988 -0.00643535 -0.00437301 0.00000000 0.00000000 20 0.00020633 0.00282979 -0.04907428 0.00000000 0.00000000 21 0.00000000 0.00000002 -0.00000001 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -0.00904166 0.00051540 23 0.00020628 0.00282953 -0.04907420 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.00051540 -0.00904169 25 0.00557282 -0.01906187 -0.02396625 0.00000000 0.00000000 26 0.91421132 -0.42275844 0.20398656 0.00000000 0.00000000 27 0.29105161 -0.19511073 0.06370941 0.00000000 0.00000000 28 0.08634859 0.91050370 0.20944677 0.00000000 0.00000000 29 -0.00106218 -1.55071255 -0.58767527 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.01965811 -0.00112057 31 0.00000000 0.00000000 0.00000000 0.00112057 0.01965812 32 -0.01674219 -0.01327520 -0.00669131 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.04547684 -0.00259232 34 0.00000000 0.00000000 0.00000000 0.00259232 0.04547683 35 -0.02478554 -0.07960451 -0.02383122 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.48114239 -0.02742658 37 0.00000000 0.00000000 0.00000000 0.02742658 0.48114240 38 -0.00493130 -0.49635211 -0.16563660 0.00000000 0.00000000 39 0.00065225 0.00004389 -0.00589138 0.00000000 0.00000000 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.00354017 0.00020180 42 0.00065225 0.00004389 -0.00589140 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.00020180 -0.00354017 44 0.00353988 0.00643535 -0.00437301 0.00000000 0.00000000 45 0.00020633 -0.00282979 -0.04907428 0.00000000 0.00000000 46 0.00000000 -0.00000002 -0.00000001 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00904166 -0.00051540 48 0.00020628 -0.00282953 -0.04907420 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00051540 0.00904169 50 0.00557282 0.01906187 -0.02396625 0.00000000 0.00000000 6 7 8 9 10 1 0.26702630 -0.51715684 0.00000000 0.00000000 -0.56759982 2 -0.35267150 -0.26591736 0.00000000 0.00000000 -0.93702957 3 -2.44031135 2.02090625 0.00000000 0.00000000 1.48984211 4 -5.44719836 -0.73768147 0.00000000 0.00000000 -0.19939151 5 0.00000000 0.00000000 -0.01092323 0.00062446 0.00000000 6 0.00000000 0.00000000 -0.00062446 -0.01092324 0.00000000 7 -0.01040045 0.00073491 0.00000000 0.00000000 -0.00655294 8 0.00000000 0.00000000 0.31886295 -0.01822877 0.00000000 9 0.00000000 0.00000000 0.01822876 0.31886314 0.00000000 10 -0.20510303 -0.16428350 0.00000000 0.00000000 0.07607924 11 0.00000000 0.00000000 2.89615338 -0.16556735 0.00000000 12 0.00000000 0.00000000 0.16556732 2.89615384 0.00000000 13 -1.06208831 -1.25768700 0.00000000 0.00000000 2.03853215 14 -0.00559142 -0.03066850 0.00000000 0.00000000 -0.04169187 15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00000000 0.00000000 -0.00035055 0.00002004 0.00000000 17 -0.00559142 -0.03066848 0.00000000 0.00000000 -0.04169185 18 0.00000000 0.00000000 -0.00002004 -0.00035056 0.00000000 19 -0.01738757 -0.03879224 0.00000000 0.00000000 -0.05668130 20 -0.07396439 -0.23697664 0.00000000 0.00000000 -0.49579134 21 0.00000001 0.00000001 0.00000000 0.00000000 0.00000002 22 0.00000000 0.00000000 0.31752997 -0.01815257 0.00000000 23 -0.07396451 -0.23697676 0.00000000 0.00000000 -0.49579158 24 0.00000000 0.00000000 0.01815256 0.31753021 0.00000000 25 -0.16954270 -0.53090231 0.00000000 0.00000000 -0.19039968 26 -0.26702630 -0.51715684 0.00000000 0.00000000 -0.56759982 27 0.35267150 -0.26591736 0.00000000 0.00000000 -0.93702957 28 2.44031135 2.02090625 0.00000000 0.00000000 1.48984211 29 5.44719836 -0.73768147 0.00000000 0.00000000 -0.19939151 30 0.00000000 0.00000000 0.01092323 -0.00062446 0.00000000 31 0.00000000 0.00000000 0.00062446 0.01092324 0.00000000 32 -0.01040045 -0.00073491 0.00000000 0.00000000 0.00655294 33 0.00000000 0.00000000 -0.31886295 0.01822877 0.00000000 34 0.00000000 0.00000000 -0.01822876 -0.31886314 0.00000000 35 -0.20510303 0.16428350 0.00000000 0.00000000 -0.07607924 36 0.00000000 0.00000000 -2.89615338 0.16556735 0.00000000 37 0.00000000 0.00000000 -0.16556732 -2.89615384 0.00000000 38 -1.06208831 1.25768700 0.00000000 0.00000000 -2.03853215 39 0.00559142 -0.03066850 0.00000000 0.00000000 -0.04169187 40 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 -0.00035055 0.00002004 0.00000000 42 0.00559142 -0.03066848 0.00000000 0.00000000 -0.04169185 43 0.00000000 0.00000000 -0.00002004 -0.00035056 0.00000000 44 0.01738757 -0.03879224 0.00000000 0.00000000 -0.05668130 45 0.07396439 -0.23697664 0.00000000 0.00000000 -0.49579134 46 -0.00000001 0.00000001 0.00000000 0.00000000 0.00000002 47 0.00000000 0.00000000 0.31752997 -0.01815257 0.00000000 48 0.07396451 -0.23697676 0.00000000 0.00000000 -0.49579158 49 0.00000000 0.00000000 0.01815256 0.31753021 0.00000000 50 0.16954270 -0.53090231 0.00000000 0.00000000 -0.19039968 11 12 13 14 15 1 -0.53238126 -0.81890206 0.00000044 0.00000005 0.00000000 2 -3.18230106 -2.34238713 0.00000043 0.00000005 0.00000000 3 -57.98099500 85.48583804 -0.00000294 -0.00000034 0.00000000 4 -3.85774388 -0.48896582 0.00000038 0.00000004 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.02108737 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00119643 7 -0.00226352 0.04110576 -0.00000003 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.62963940 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03572364 10 -1.26708187 0.74663884 0.00000006 0.00000001 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.42525616 12 0.00000000 0.00000000 0.00000000 0.00000000 0.02412761 13 -14.07028524 17.89620592 -0.00000042 -0.00000005 0.00000000 14 0.00766200 -0.08047664 -0.02521593 0.00000016 0.00000000 15 -0.00000000 -0.00000000 -0.00000018 -0.02911653 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00452764 17 0.00766200 -0.08047662 0.02521616 -0.00000014 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00025688 19 -0.04760830 -0.02271786 0.00000013 0.00000002 0.00000000 20 0.37695139 -1.99250960 0.46801763 -0.00000270 0.00000000 21 -0.00000001 0.00000002 0.00000325 0.54041886 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16356913 23 0.37695147 -1.99250990 -0.46801558 0.00000293 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00928037 25 -0.38336391 -1.50382602 0.00000103 0.00000012 0.00000000 26 0.53238126 0.81890206 0.00000044 0.00000005 0.00000000 27 3.18230106 2.34238713 0.00000043 0.00000005 0.00000000 28 57.98099500 -85.48583804 -0.00000294 -0.00000034 0.00000000 29 3.85774388 0.48896582 0.00000038 0.00000004 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.02108737 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00119643 32 -0.00226352 0.04110576 0.00000003 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.62963940 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03572364 35 -1.26708187 0.74663884 -0.00000006 -0.00000001 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.42525616 37 0.00000000 0.00000000 0.00000000 0.00000000 0.02412761 38 -14.07028524 17.89620592 0.00000042 0.00000005 0.00000000 39 -0.00766200 0.08047664 -0.02521593 0.00000016 0.00000000 40 0.00000000 0.00000000 -0.00000018 -0.02911653 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00452764 42 -0.00766200 0.08047662 0.02521616 -0.00000014 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025688 44 0.04760830 0.02271786 0.00000013 0.00000002 0.00000000 45 -0.37695139 1.99250960 0.46801763 -0.00000270 0.00000000 46 0.00000001 -0.00000002 0.00000325 0.54041886 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 0.16356913 48 -0.37695147 1.99250990 -0.46801558 0.00000293 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00928037 50 0.38336392 1.50382602 0.00000103 0.00000012 0.00000000 16 17 18 19 20 1 0.00000000 0.07323242 0.00000000 0.00000000 -0.24232800 2 0.00000000 -0.57018281 0.00000000 0.00000000 -0.91322169 3 0.00000000 -2.22396660 0.00000000 0.00000000 2.59290153 4 0.00000000 0.39355497 0.00000000 0.00000000 -0.21899868 5 0.00119643 0.00000000 -0.06326063 -0.00360897 0.00000000 6 -0.02108736 0.00000000 -0.00360897 0.06326063 0.00000000 7 0.00000000 -0.06939792 0.00000000 0.00000000 -0.00041417 8 -0.03572364 0.00000000 0.88761180 0.05063755 0.00000000 9 0.62963940 0.00000000 0.05063754 -0.88761186 0.00000000 10 0.00000000 0.32411314 0.00000000 0.00000000 0.15081537 11 0.02412761 0.00000000 2.82889931 0.16138642 0.00000000 12 -0.42525616 0.00000000 0.16138644 -2.82889892 0.00000000 13 0.00000000 1.73181809 0.00000000 0.00000000 1.67508220 14 0.00000000 0.06834348 0.00000000 0.00000000 -0.12572800 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00025688 0.00000000 0.01439356 0.00082114 0.00000000 17 0.00000000 0.06834346 0.00000000 0.00000000 -0.12572798 18 -0.00452764 0.00000000 0.00082114 -0.01439358 0.00000000 19 0.00000000 0.08066591 0.00000000 0.00000000 -0.13236781 20 0.00000000 0.40447709 0.00000000 0.00000000 -1.35252972 21 0.00000000 -0.00000003 0.00000000 0.00000000 0.00000003 22 -0.00928037 0.00000000 1.36250093 0.07772959 0.00000000 23 0.00000000 0.40447751 0.00000000 0.00000000 -1.35253018 24 0.16356911 0.00000000 0.07772959 -1.36250092 0.00000000 25 0.00000000 1.87189004 0.00000000 0.00000000 -0.14944083 26 0.00000000 0.07323242 0.00000000 0.00000000 -0.24232800 27 0.00000000 -0.57018281 0.00000000 0.00000000 -0.91322169 28 0.00000000 -2.22396660 0.00000000 0.00000000 2.59290153 29 0.00000000 0.39355497 0.00000000 0.00000000 -0.21899868 30 0.00119643 0.00000000 0.06326063 0.00360897 0.00000000 31 -0.02108736 0.00000000 0.00360897 -0.06326063 0.00000000 32 0.00000000 0.06939792 0.00000000 0.00000000 0.00041417 33 -0.03572364 0.00000000 -0.88761180 -0.05063755 0.00000000 34 0.62963940 0.00000000 -0.05063754 0.88761186 0.00000000 35 0.00000000 -0.32411314 0.00000000 0.00000000 -0.15081537 36 0.02412761 0.00000000 -2.82889931 -0.16138642 0.00000000 37 -0.42525616 0.00000000 -0.16138644 2.82889892 0.00000000 38 0.00000000 -1.73181809 0.00000000 0.00000000 -1.67508220 39 0.00000000 0.06834348 0.00000000 0.00000000 -0.12572800 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 -0.00025688 0.00000000 0.01439356 0.00082114 0.00000000 42 0.00000000 0.06834346 0.00000000 0.00000000 -0.12572798 43 0.00452764 0.00000000 0.00082114 -0.01439358 0.00000000 44 0.00000000 0.08066591 0.00000000 0.00000000 -0.13236781 45 0.00000000 0.40447709 0.00000000 0.00000000 -1.35252972 46 0.00000000 -0.00000003 0.00000000 0.00000000 0.00000003 47 0.00928037 0.00000000 1.36250093 0.07772959 0.00000000 48 0.00000000 0.40447751 0.00000000 0.00000000 -1.35253018 49 -0.16356911 0.00000000 0.07772959 -1.36250092 0.00000000 50 0.00000000 1.87189004 0.00000000 0.00000000 -0.14944083 21 22 23 24 25 1 -0.24723402 -0.00000002 0.00000015 0.00000000 0.00000000 2 9.69956353 0.00000027 -0.00000237 0.00000000 0.00000000 3 32.37729323 0.00000715 -0.00006232 0.00000000 0.00000000 4 2.10841876 -0.00000005 0.00000045 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 -0.04097257 -0.00233669 6 0.00000000 0.00000000 0.00000000 -0.00233669 0.04097256 7 0.04917492 0.00000001 -0.00000005 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.59713704 0.03405506 9 0.00000000 0.00000000 0.00000000 0.03405506 -0.59713703 10 3.70488620 0.00000024 -0.00000205 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 -0.17850222 -0.01018008 12 0.00000000 0.00000000 0.00000000 -0.01018008 0.17850222 13 8.42454596 0.00000145 -0.00001259 0.00000000 0.00000000 14 0.00586051 0.00000026 -0.04006838 0.00000000 0.00000000 15 0.00000000 0.04626736 0.00000032 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.03032155 0.00172925 17 0.00586050 -0.00000030 0.04006867 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00172926 -0.03032155 19 0.19293516 -0.00000000 0.00000002 0.00000000 0.00000000 20 -0.03002249 -0.00000977 1.34490846 0.00000000 0.00000000 21 -0.00000002 -1.55296305 -0.00001087 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 -1.16095545 -0.06620994 23 -0.03002211 0.00000906 -1.34490224 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -0.06620994 1.16095545 25 2.47393711 -0.00000014 0.00000123 0.00000000 0.00000000 26 0.24723402 0.00000002 -0.00000015 0.00000000 0.00000000 27 -9.69956353 -0.00000027 0.00000237 0.00000000 0.00000000 28 -32.37729323 -0.00000715 0.00006232 0.00000000 0.00000000 29 -2.10841876 0.00000005 -0.00000045 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 -0.04097257 -0.00233669 31 0.00000000 0.00000000 0.00000000 -0.00233669 0.04097256 32 0.04917492 0.00000001 -0.00000005 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.59713704 0.03405506 34 0.00000000 0.00000000 0.00000000 0.03405506 -0.59713703 35 3.70488620 0.00000024 -0.00000205 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 -0.17850222 -0.01018008 37 0.00000000 0.00000000 0.00000000 -0.01018008 0.17850222 38 8.42454596 0.00000145 -0.00001259 0.00000000 0.00000000 39 -0.00586051 -0.00000026 0.04006838 0.00000000 0.00000000 40 0.00000000 -0.04626736 -0.00000032 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 -0.03032155 -0.00172925 42 -0.00586050 0.00000030 -0.04006867 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.00172926 0.03032155 44 -0.19293516 0.00000000 -0.00000002 0.00000000 0.00000000 45 0.03002249 0.00000977 -1.34490846 0.00000000 0.00000000 46 0.00000002 1.55296305 0.00001087 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 1.16095545 0.06620994 48 0.03002211 -0.00000906 1.34490224 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 0.06620994 -1.16095545 50 -2.47393711 0.00000014 -0.00000123 0.00000000 0.00000000 26 27 28 29 30 1 -0.20598016 0.41726964 0.00000000 0.00000000 1.34909342 2 6.00727065 -2.18388413 0.00000000 0.00000000 28.69500108 3 75.78511251 -1.24618499 0.00000000 0.00000000 36.99523617 4 -0.13647759 0.19013193 0.00000000 0.00000000 1.08016557 5 0.00000000 0.00000000 -0.06463223 0.00367229 0.00000000 6 0.00000000 0.00000000 -0.00367229 -0.06463221 0.00000000 7 0.07302424 -0.07249101 0.00000000 0.00000000 0.08852433 8 0.00000000 0.00000000 3.70078660 -0.21027219 0.00000000 9 0.00000000 0.00000000 0.21027220 3.70078653 0.00000000 10 3.65716906 2.19034791 0.00000000 0.00000000 13.27275065 11 0.00000000 0.00000000 1.99782029 -0.11351264 0.00000000 12 0.00000000 0.00000000 0.11351264 1.99782017 0.00000000 13 15.57162892 1.50056074 0.00000000 0.00000000 8.58695982 14 -0.18968715 0.05318287 0.00000000 0.00000000 -0.04518353 15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 0.08556952 -0.00486191 0.00000000 17 -0.18968710 0.05318288 0.00000000 0.00000000 -0.04518356 18 0.00000000 0.00000000 0.00486191 0.08556951 0.00000000 19 0.01785044 0.12812818 0.00000000 0.00000000 0.37371478 20 -3.92012030 0.18361935 0.00000000 0.00000000 -1.82522419 21 0.00000013 0.00000000 0.00000000 0.00000000 -0.00000000 22 0.00000000 0.00000000 1.85458986 -0.10537454 0.00000000 23 -3.92012229 0.18361935 0.00000000 0.00000000 -1.82522414 24 0.00000000 0.00000000 0.10537454 1.85458982 0.00000000 25 -0.91944612 2.46777406 0.00000000 0.00000000 2.02765447 26 0.20598016 0.41726964 0.00000000 0.00000000 -1.34909342 27 -6.00727065 -2.18388413 0.00000000 0.00000000 -28.69500108 28 -75.78511251 -1.24618499 0.00000000 0.00000000 -36.99523617 29 0.13647759 0.19013193 0.00000000 0.00000000 -1.08016557 30 0.00000000 0.00000000 0.06463223 -0.00367229 0.00000000 31 0.00000000 0.00000000 0.00367229 0.06463221 0.00000000 32 0.07302424 0.07249101 0.00000000 0.00000000 0.08852433 33 0.00000000 0.00000000 -3.70078660 0.21027219 0.00000000 34 0.00000000 0.00000000 -0.21027220 -3.70078653 0.00000000 35 3.65716906 -2.19034791 0.00000000 0.00000000 13.27275065 36 0.00000000 0.00000000 -1.99782029 0.11351264 0.00000000 37 0.00000000 0.00000000 -0.11351264 -1.99782017 0.00000000 38 15.57162892 -1.50056074 0.00000000 0.00000000 8.58695982 39 0.18968715 0.05318287 0.00000000 0.00000000 0.04518353 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 0.08556952 -0.00486191 0.00000000 42 0.18968710 0.05318288 0.00000000 0.00000000 0.04518356 43 0.00000000 0.00000000 0.00486191 0.08556951 0.00000000 44 -0.01785044 0.12812818 0.00000000 0.00000000 -0.37371478 45 3.92012030 0.18361935 0.00000000 0.00000000 1.82522419 46 -0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 1.85458986 -0.10537454 0.00000000 48 3.92012229 0.18361935 0.00000000 0.00000000 1.82522414 49 0.00000000 0.00000000 0.10537454 1.85458982 0.00000000 50 0.91944612 2.46777406 0.00000000 0.00000000 -2.02765447 31 32 33 34 35 1 -6.59693528 -5.49138545 0.00000000 0.00000000 0.00000067 2 2.13836886 21.00509065 0.00000000 0.00000000 -0.00000027 3 2.50213804 47.95817013 0.00000000 0.00000000 -0.00000025 4 -0.20631798 -0.43724877 0.00000000 0.00000000 0.00000002 5 0.00000000 0.00000000 0.63111633 -0.03569350 0.00000000 6 0.00000000 0.00000000 0.03569350 0.63111633 0.00000000 7 0.00670886 0.55743829 0.00000000 0.00000000 -0.00000001 8 0.00000000 0.00000000 -0.47099358 0.02663758 0.00000000 9 0.00000000 0.00000000 -0.02663758 -0.47099358 0.00000000 10 0.43491166 9.15241365 0.00000000 0.00000000 -0.00000002 11 0.00000000 0.00000000 0.16589863 -0.00938258 0.00000000 12 0.00000000 0.00000000 0.00938258 0.16589863 0.00000000 13 0.75547240 9.39747790 0.00000000 0.00000000 -0.00000005 14 -0.53705870 -0.66512112 0.00000000 0.00000000 0.59162048 15 0.00000001 0.00000000 0.00000000 0.00000000 0.00001014 16 0.00000000 0.00000000 0.33219321 -0.01878756 0.00000000 17 -0.53705881 -0.66512117 0.00000000 0.00000000 -0.59162034 18 0.00000000 0.00000000 0.01878756 0.33219322 0.00000000 19 -0.88290475 0.25819961 0.00000000 0.00000000 0.00000009 20 -1.57394150 -4.18641322 0.00000000 0.00000000 -0.21707977 21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000372 22 0.00000000 0.00000000 -0.16353487 0.00924890 0.00000000 23 -1.57394147 -4.18641319 0.00000000 0.00000000 0.21708009 24 0.00000000 0.00000000 -0.00924890 -0.16353488 0.00000000 25 -0.78817898 -1.36987425 0.00000000 0.00000000 0.00000010 26 -6.59693528 5.49138545 0.00000000 0.00000000 0.00000067 27 2.13836886 -21.00509065 0.00000000 0.00000000 -0.00000027 28 2.50213804 -47.95817013 0.00000000 0.00000000 -0.00000025 29 -0.20631798 0.43724877 0.00000000 0.00000000 0.00000002 30 0.00000000 0.00000000 0.63111633 -0.03569350 0.00000000 31 0.00000000 0.00000000 0.03569350 0.63111633 0.00000000 32 -0.00670886 0.55743829 0.00000000 0.00000000 0.00000001 33 0.00000000 0.00000000 -0.47099358 0.02663758 0.00000000 34 0.00000000 0.00000000 -0.02663758 -0.47099358 0.00000000 35 -0.43491166 9.15241365 0.00000000 0.00000000 0.00000002 36 0.00000000 0.00000000 0.16589863 -0.00938258 0.00000000 37 0.00000000 0.00000000 0.00938258 0.16589863 0.00000000 38 -0.75547240 9.39747790 0.00000000 0.00000000 0.00000005 39 -0.53705870 0.66512112 0.00000000 0.00000000 0.59162048 40 0.00000001 -0.00000000 0.00000000 0.00000000 0.00001014 41 0.00000000 0.00000000 -0.33219321 0.01878756 0.00000000 42 -0.53705881 0.66512117 0.00000000 0.00000000 -0.59162034 43 0.00000000 0.00000000 -0.01878756 -0.33219322 0.00000000 44 -0.88290475 -0.25819961 0.00000000 0.00000000 0.00000009 45 -1.57394150 4.18641322 0.00000000 0.00000000 -0.21707977 46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000372 47 0.00000000 0.00000000 0.16353487 -0.00924890 0.00000000 48 -1.57394147 4.18641319 0.00000000 0.00000000 0.21708009 49 0.00000000 0.00000000 0.00924890 0.16353488 0.00000000 50 -0.78817898 1.36987425 0.00000000 0.00000000 0.00000010 36 37 38 39 40 1 0.00000008 0.10774628 0.00000014 0.00000002 0.00000000 2 -0.00000003 -1.88951342 -0.00000202 -0.00000023 0.00000000 3 -0.00000003 -0.64217419 -0.00000317 -0.00000036 0.00000000 4 0.00000000 0.08692866 -0.00000000 -0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.69230610 6 0.00000000 0.00000000 0.00000000 0.00000000 0.03907683 7 -0.00000000 -1.00127572 -0.00000002 -0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47564446 9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02684749 10 -0.00000000 2.16282025 -0.00000089 -0.00000010 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.11383839 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00642554 13 -0.00000001 0.72920100 -0.00000065 -0.00000007 0.00000000 14 -0.00000878 0.06642795 0.82018868 -0.00001283 0.00000000 15 0.68314442 -0.00000000 0.00001482 0.94707222 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61260653 17 0.00000879 0.06642795 -0.82018855 0.00001284 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03457823 19 0.00000001 0.52383832 -0.00000003 -0.00000000 0.00000000 20 0.00000324 0.14034691 -0.46314893 0.00000728 0.00000000 21 -0.25066267 0.00000000 -0.00000837 -0.53479829 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.37213863 23 -0.00000320 0.14034690 0.46314947 -0.00000722 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 0.02100516 25 0.00000001 1.58138621 0.00000002 0.00000000 0.00000000 26 0.00000008 0.10774628 -0.00000014 -0.00000002 0.00000000 27 -0.00000003 -1.88951342 0.00000202 0.00000023 0.00000000 28 -0.00000003 -0.64217419 0.00000317 0.00000036 0.00000000 29 0.00000000 0.08692866 0.00000000 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.69230610 31 0.00000000 0.00000000 0.00000000 0.00000000 0.03907683 32 0.00000000 1.00127572 -0.00000002 -0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47564446 34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02684749 35 0.00000000 -2.16282025 -0.00000089 -0.00000010 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.11383839 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00642554 38 0.00000001 -0.72920100 -0.00000065 -0.00000007 0.00000000 39 -0.00000878 0.06642795 -0.82018868 0.00001283 0.00000000 40 0.68314442 -0.00000000 -0.00001482 -0.94707222 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.61260653 42 0.00000879 0.06642795 0.82018855 -0.00001284 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 0.03457823 44 0.00000001 0.52383832 0.00000003 0.00000000 0.00000000 45 0.00000324 0.14034691 0.46314893 -0.00000728 0.00000000 46 -0.25066267 0.00000000 0.00000837 0.53479829 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37213863 48 -0.00000320 0.14034690 -0.46314947 0.00000722 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02100516 50 0.00000001 1.58138621 -0.00000002 -0.00000000 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -3.96759072 -4.78044158 2 0.00000000 0.00000000 0.00000000 -20.04030573 3.97168408 3 0.00000000 0.00000000 0.00000000 -10.60725253 2.00177367 4 0.00000000 0.00000000 0.00000000 -0.74633590 -0.16333066 5 -0.03907683 -0.60812024 -0.03449208 0.00000000 0.00000000 6 0.69230610 -0.03449208 0.60812026 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.27734772 -0.09871532 8 0.02684749 3.27474128 0.18574065 0.00000000 0.00000000 9 -0.47564447 0.18574065 -3.27474133 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.98444590 0.66977470 11 -0.00642554 0.75338437 0.04273135 0.00000000 0.00000000 12 0.11383839 0.04273135 -0.75338437 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.87709909 0.38632038 14 0.00000000 0.00000000 0.00000000 0.00644522 -1.77195579 15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 16 0.03457823 1.00321864 0.05690174 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00644526 -1.77195580 18 -0.61260652 0.05690174 -1.00321863 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.63799299 -1.26622358 20 0.00000000 0.00000000 0.00000000 0.25995709 -1.39965749 21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 22 -0.02100516 1.02489681 0.05813131 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.25995706 -1.39965749 24 0.37213863 0.05813131 -1.02489683 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.77096594 -0.89407630 26 0.00000000 0.00000000 0.00000000 3.96759072 -4.78044158 27 0.00000000 0.00000000 0.00000000 20.04030573 3.97168408 28 0.00000000 0.00000000 0.00000000 10.60725253 2.00177367 29 0.00000000 0.00000000 0.00000000 0.74633590 -0.16333066 30 -0.03907683 0.60812024 0.03449208 0.00000000 0.00000000 31 0.69230610 0.03449208 -0.60812026 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.27734772 0.09871532 33 0.02684749 -3.27474128 -0.18574065 0.00000000 0.00000000 34 -0.47564447 -0.18574065 3.27474133 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.98444590 -0.66977470 36 -0.00642554 -0.75338437 -0.04273135 0.00000000 0.00000000 37 0.11383839 -0.04273135 0.75338437 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.87709909 -0.38632038 39 0.00000000 0.00000000 0.00000000 -0.00644522 -1.77195579 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 -0.03457823 1.00321864 0.05690174 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.00644526 -1.77195580 43 0.61260652 0.05690174 -1.00321863 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.63799299 -1.26622358 45 0.00000000 0.00000000 0.00000000 -0.25995709 -1.39965749 46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 47 0.02100516 1.02489681 0.05813131 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.25995706 -1.39965749 49 -0.37213863 0.05813131 -1.02489683 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.77096594 -0.89407630 46 47 48 49 50 1 0.00000000 0.00000000 2.59315668 -5.94446387 14.50330228 2 0.00000000 0.00000000 -19.10562292 0.24660061 9.68208970 3 0.00000000 0.00000000 -31.40872100 0.32750444 -4.40193282 4 0.00000000 0.00000000 0.35894097 -0.03835815 0.65368850 5 1.11667363 -0.06298223 0.00000000 0.00000000 0.00000000 6 0.06298223 1.11667362 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.41310122 -0.19374047 3.00480536 8 -0.09832057 0.00554544 0.00000000 0.00000000 0.00000000 9 -0.00554544 -0.09832055 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.31531270 1.11889875 6.07016482 11 -0.47794594 0.02695694 0.00000000 0.00000000 0.00000000 12 -0.02695694 -0.47794593 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -6.02883598 0.02871780 -0.25584834 14 0.00000000 0.00000000 1.77709460 -0.49957590 0.84754072 15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 16 1.30229798 -0.07345175 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77709464 -0.49957590 0.84754072 18 0.07345175 1.30229799 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.61164514 1.22362392 3.61532380 20 0.00000000 0.00000000 3.28765877 -0.20998199 1.02169619 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 -0.31116680 0.01755032 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.28765874 -0.20998199 1.02169619 24 -0.01755032 -0.31116679 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35154015 0.10823261 1.86403582 26 0.00000000 0.00000000 -2.59315668 -5.94446387 -14.50330228 27 0.00000000 0.00000000 19.10562292 0.24660061 -9.68208970 28 0.00000000 0.00000000 31.40872100 0.32750444 4.40193282 29 0.00000000 0.00000000 -0.35894097 -0.03835815 -0.65368850 30 -1.11667363 0.06298223 0.00000000 0.00000000 0.00000000 31 -0.06298223 -1.11667362 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.41310122 0.19374047 3.00480536 33 0.09832057 -0.00554544 0.00000000 0.00000000 0.00000000 34 0.00554544 0.09832055 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.31531270 -1.11889875 6.07016482 36 0.47794594 -0.02695694 0.00000000 0.00000000 0.00000000 37 0.02695694 0.47794593 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -6.02883598 -0.02871780 -0.25584834 39 0.00000000 0.00000000 -1.77709460 -0.49957590 -0.84754072 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 1.30229798 -0.07345175 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77709464 -0.49957590 -0.84754072 43 0.07345175 1.30229799 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.61164514 1.22362392 -3.61532380 45 0.00000000 0.00000000 -3.28765877 -0.20998199 -1.02169619 46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 -0.31116680 0.01755032 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.28765874 -0.20998199 -1.02169619 49 -0.01755032 -0.31116679 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35154015 0.10823261 -1.86403582 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.57868027 2 -0.07280958 3 -0.02897160 4 0.03187623 5 0.03187641 6 0.03220375 7 0.13399200 8 0.16934272 9 0.16934281 10 0.19562518 11 0.24306018 12 0.35308074 13 0.54514308 14 0.54514650 15 0.58701995 16 0.58702007 17 0.59051304 18 0.66047273 19 0.66047287 20 0.73485732 21 0.79924741 22 0.82682432 23 0.82682673 24 0.84021904 25 0.84021920 26 0.99351817 27 1.45883613 28 1.58688687 29 1.58688699 30 1.98754241 31 2.45322116 32 2.61619200 33 3.01722793 34 3.01722800 35 3.07584654 36 3.07584846 37 3.70551363 38 3.88271671 39 3.88271854 40 3.89130124 41 3.89130132 42 3.98843925 43 3.98843936 44 4.62422540 45 5.00680148 46 5.17599249 47 5.17599255 48 5.20239407 49 5.41903950 50 9.32827488 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.7128548316 au GIC Ensemble energy: -0.5854943961 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.3198250888 au Kinetic energy state 2: 0.6824674174 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8685822858 au Potential energy state 2: -1.7354709723 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.4285917440 au Hartree energy state 2: 0.5816881555 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5774883615 au Exchange energy state 2: -0.2215213980 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0948319847 au Correlation energy state 2: -0.0623738675 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: -1.0782000849 au Individual energy state 2: -0.0409249507 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0372751342 au x energy contribution : 0.3559669635 au c energy contribution : 0.0324581172 au xc energy contribution : 0.3884250806 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 28.2256940867 eV x energy contribution : 9.6863544541 eV c energy contribution : 0.8832303553 eV xc energy contribution : 10.5695848094 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 = 44.728 seconds