****************************************** * 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 0.70000000 2 0.30000000 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 0.016984 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 0.943136 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.424 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: RMFL20 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RMFL20 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 14.9203211705 | -0.7595156818 | -0.0791861128 | 0.105947 | 2.000013 | | 2 | -0.8973033366 | -0.4485819691 | -0.0625179377 | 0.045303 | 2.000000 | | 3 | -0.9082222134 | -0.4855090252 | -0.0653870519 | 0.014047 | 2.000000 | | 4 | -0.9093437748 | -0.4999065695 | -0.0665634186 | 0.000450 | 2.000000 | | 5 | -0.9093458336 | -0.5002863794 | -0.0666022375 | 0.000020 | 2.000000 | | 6 | -0.9093458388 | -0.5002842359 | -0.0666024945 | 0.000002 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.0750220021 au Kinetic energy: 1.0588025332 au Potential energy: -3.1338245353 au ------------------------------------------------- Two-electron energy: 0.4513904490 au Coulomb energy: 1.0182771794 au Exchange energy: -0.5002842359 au Correlation energy: -0.0666024945 au ------------------------------------------------- Electronic energy: -1.6236315531 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9093458388 au ------------------------------------------------- KS HOMO energy: -14.507572 eV KS LUMO energy: -1.582747 eV KS HOMO-LUMO gap: 12.924825 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.89118129 0.36863729 -0.18238541 0.26774556 0.00000000 2 0.28948895 0.17713608 -0.04308649 -0.43045425 0.00000000 3 0.09405208 -1.55062566 -0.29155313 -2.95513769 0.00000000 4 -0.00014951 2.00195673 0.61337855 -5.38857191 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111062 6 0.00000000 0.00000000 0.00000000 0.00000000 0.01950737 7 0.01470307 -0.01170415 -0.00608011 -0.01071259 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195138 9 0.00000000 0.00000000 0.00000000 0.00000000 0.03427486 10 0.02164065 -0.07380650 -0.01944849 -0.22695196 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02779918 12 0.00000000 0.00000000 0.00000000 0.00000000 0.48827663 13 0.00308560 -0.61254765 -0.16734164 -1.25302245 0.00000000 14 0.00039503 0.00016176 0.00734667 -0.00685040 0.00000000 15 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017839 17 0.00039504 0.00016176 0.00734667 -0.00685039 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00313334 19 0.00282056 -0.00459055 0.00670506 -0.01853501 0.00000000 20 0.00166464 0.01264074 0.06245925 -0.09044218 0.00000000 21 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00050814 23 0.00166467 0.01264082 0.06245928 -0.09044213 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00892519 25 0.00627729 -0.00746407 0.03811638 -0.19492753 0.00000000 26 0.89118129 -0.36863729 -0.18238541 -0.26774556 0.00000000 27 0.28948895 -0.17713608 -0.04308649 0.43045425 0.00000000 28 0.09405208 1.55062566 -0.29155313 2.95513769 0.00000000 29 -0.00014951 -2.00195673 0.61337855 5.38857191 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111062 31 0.00000000 0.00000000 0.00000000 0.00000000 0.01950737 32 -0.01470307 -0.01170415 0.00608011 -0.01071259 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195138 34 0.00000000 0.00000000 0.00000000 0.00000000 0.03427486 35 -0.02164065 -0.07380650 0.01944849 -0.22695196 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02779918 37 0.00000000 0.00000000 0.00000000 0.00000000 0.48827663 38 -0.00308560 -0.61254765 0.16734164 -1.25302245 0.00000000 39 0.00039503 -0.00016176 0.00734667 0.00685040 0.00000000 40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00017839 42 0.00039504 -0.00016176 0.00734667 0.00685039 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00313334 44 0.00282056 0.00459055 0.00670506 0.01853501 0.00000000 45 0.00166464 -0.01264074 0.06245925 0.09044218 0.00000000 46 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00050814 48 0.00166467 -0.01264082 0.06245928 0.09044213 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00892519 50 0.00627729 0.00746407 0.03811638 0.19492753 0.00000000 6 7 8 9 10 1 0.00000000 0.50698553 0.00000000 0.00000000 0.59568602 2 0.00000000 0.23247829 0.00000000 0.00000000 0.96339086 3 0.00000000 -1.99054866 0.00000000 0.00000000 -1.60006548 4 0.00000000 0.71565004 0.00000000 0.00000000 0.22164879 5 -0.01950738 0.00000000 -0.00067687 0.01176650 0.00000000 6 -0.00111062 0.00000000 0.01176649 0.00067687 0.00000000 7 0.00000000 -0.00206969 0.00000000 0.00000000 0.00628416 8 -0.03427486 0.00000000 0.01873928 -0.32575598 0.00000000 9 -0.00195138 0.00000000 -0.32575595 -0.01873928 0.00000000 10 0.00000000 0.16703840 0.00000000 0.00000000 -0.07039318 11 -0.48827664 0.00000000 0.16826002 -2.92496290 0.00000000 12 -0.02779918 0.00000000 -2.92496276 -0.16826003 0.00000000 13 0.00000000 1.36472553 0.00000000 0.00000000 -1.99510898 14 0.00000000 0.03040682 0.00000000 0.00000000 0.04410984 15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 16 -0.00313334 0.00000000 -0.00002849 0.00049523 0.00000000 17 0.00000000 0.03040682 0.00000000 0.00000000 0.04410986 18 -0.00017839 0.00000000 0.00049522 0.00002849 0.00000000 19 0.00000000 0.03735954 0.00000000 0.00000000 0.05919972 20 0.00000000 0.22648457 0.00000000 0.00000000 0.51884135 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 22 0.00892525 0.00000000 0.01903349 -0.33087042 0.00000000 23 0.00000000 0.22648453 0.00000000 0.00000000 0.51884122 24 0.00050814 0.00000000 -0.33087035 -0.01903349 0.00000000 25 0.00000000 0.54460610 0.00000000 0.00000000 0.21458747 26 0.00000000 0.50698553 0.00000000 0.00000000 0.59568602 27 0.00000000 0.23247829 0.00000000 0.00000000 0.96339086 28 0.00000000 -1.99054866 0.00000000 0.00000000 -1.60006548 29 0.00000000 0.71565004 0.00000000 0.00000000 0.22164879 30 -0.01950738 0.00000000 0.00067687 -0.01176650 0.00000000 31 -0.00111062 0.00000000 -0.01176649 -0.00067687 0.00000000 32 0.00000000 0.00206969 0.00000000 0.00000000 -0.00628416 33 -0.03427486 0.00000000 -0.01873928 0.32575598 0.00000000 34 -0.00195138 0.00000000 0.32575595 0.01873928 0.00000000 35 0.00000000 -0.16703840 0.00000000 0.00000000 0.07039318 36 -0.48827664 0.00000000 -0.16826002 2.92496290 0.00000000 37 -0.02779918 0.00000000 2.92496276 0.16826003 0.00000000 38 0.00000000 -1.36472553 0.00000000 0.00000000 1.99510898 39 0.00000000 0.03040682 0.00000000 0.00000000 0.04410984 40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00313334 0.00000000 -0.00002849 0.00049523 0.00000000 42 0.00000000 0.03040682 0.00000000 0.00000000 0.04410986 43 0.00017839 0.00000000 0.00049522 0.00002849 0.00000000 44 0.00000000 0.03735954 0.00000000 0.00000000 0.05919972 45 0.00000000 0.22648457 0.00000000 0.00000000 0.51884135 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001 47 -0.00892525 0.00000000 0.01903349 -0.33087042 0.00000000 48 0.00000000 0.22648453 0.00000000 0.00000000 0.51884122 49 -0.00050814 0.00000000 -0.33087035 -0.01903349 0.00000000 50 0.00000000 0.54460610 0.00000000 0.00000000 0.21458747 11 12 13 14 15 1 -0.49777040 -0.84613488 -0.00000019 -0.00000002 -0.06761681 2 -3.15434901 -2.48706901 -0.00000032 -0.00000004 0.62485720 3 -62.28931092 83.03418947 0.00000138 0.00000015 2.15281894 4 -3.73364394 -0.61824404 -0.00000015 -0.00000002 -0.38281406 5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7 -0.00415531 0.04156722 0.00000001 0.00000000 0.06894659 8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10 -1.32618778 0.70545939 -0.00000000 -0.00000000 -0.34686417 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13 -14.96788808 17.28216394 0.00000053 0.00000006 -1.76410198 14 0.01139091 -0.08190228 -0.02672782 0.00006966 -0.06631037 15 0.00000000 0.00000000 -0.00008045 -0.03086251 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 0.01139091 -0.08190229 0.02672772 -0.00006968 -0.06631037 18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19 -0.04879343 -0.02633255 -0.00000007 -0.00000001 -0.07988714 20 0.46515349 -2.01050762 0.46856768 -0.00122144 -0.37519491 21 0.00000000 -0.00000000 0.00141033 0.54105597 -0.00000001 22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23 0.46515343 -2.01050756 -0.46856880 0.00122132 -0.37519480 24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25 -0.33813324 -1.54540894 -0.00000034 -0.00000004 -1.88796487 26 0.49777040 0.84613488 -0.00000019 -0.00000002 -0.06761681 27 3.15434901 2.48706901 -0.00000032 -0.00000004 0.62485720 28 62.28931092 -83.03418947 0.00000138 0.00000015 2.15281894 29 3.73364394 0.61824404 -0.00000015 -0.00000002 -0.38281406 30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32 -0.00415531 0.04156722 -0.00000001 -0.00000000 -0.06894659 33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35 -1.32618778 0.70545939 0.00000000 0.00000000 0.34686417 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38 -14.96788808 17.28216394 -0.00000053 -0.00000006 1.76410198 39 -0.01139091 0.08190228 -0.02672782 0.00006966 -0.06631037 40 -0.00000000 -0.00000000 -0.00008045 -0.03086251 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42 -0.01139091 0.08190229 0.02672772 -0.00006968 -0.06631037 43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44 0.04879343 0.02633255 -0.00000007 -0.00000001 -0.07988714 45 -0.46515349 2.01050762 0.46856768 -0.00122144 -0.37519491 46 -0.00000000 0.00000000 0.00141033 0.54105597 -0.00000001 47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48 -0.46515343 2.01050756 -0.46856880 0.00122132 -0.37519480 49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50 0.33813324 1.54540894 -0.00000034 -0.00000004 -1.88796487 16 17 18 19 20 1 0.00000000 0.00000000 0.00000000 0.00000000 0.26778144 2 0.00000000 0.00000000 0.00000000 0.00000000 0.87482607 3 0.00000000 0.00000000 0.00000000 0.00000000 -2.62766384 4 0.00000000 0.00000000 0.00000000 0.00000000 0.22350383 5 0.00136781 0.02415851 -0.00358534 -0.06315300 0.00000000 6 -0.02415851 0.00136781 0.06315300 -0.00358534 0.00000000 7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036753 8 -0.03573113 -0.63109195 0.05181189 0.91262644 0.00000000 9 0.63109194 -0.03573113 -0.91262636 0.05181189 0.00000000 10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14678486 11 0.02364919 0.41769776 0.15971670 2.81328610 0.00000000 12 -0.41769778 0.02364919 -2.81328621 0.15971669 0.00000000 13 0.00000000 0.00000000 0.00000000 0.00000000 -1.62612399 14 0.00000000 0.00000000 0.00000000 0.00000000 0.12901947 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 0.00035911 0.00634268 0.00085239 0.01501423 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00000000 0.12901948 18 -0.00634268 0.00035911 -0.01501422 0.00085239 0.00000000 19 0.00000000 0.00000000 0.00000000 0.00000000 0.13767543 20 0.00000000 0.00000000 0.00000000 0.00000000 1.36330390 21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 22 -0.00950129 -0.16781411 0.07797390 1.37344994 0.00000000 23 0.00000000 0.00000000 0.00000000 0.00000000 1.36330360 24 0.16781412 -0.00950129 -1.37344991 0.07797390 0.00000000 25 0.00000000 0.00000000 0.00000000 0.00000000 0.19063121 26 0.00000000 0.00000000 0.00000000 0.00000000 0.26778144 27 0.00000000 0.00000000 0.00000000 0.00000000 0.87482607 28 0.00000000 0.00000000 0.00000000 0.00000000 -2.62766384 29 0.00000000 0.00000000 0.00000000 0.00000000 0.22350383 30 0.00136781 0.02415851 0.00358534 0.06315300 0.00000000 31 -0.02415851 0.00136781 -0.06315300 0.00358534 0.00000000 32 0.00000000 0.00000000 0.00000000 0.00000000 0.00036753 33 -0.03573113 -0.63109195 -0.05181189 -0.91262644 0.00000000 34 0.63109194 -0.03573113 0.91262636 -0.05181189 0.00000000 35 0.00000000 0.00000000 0.00000000 0.00000000 0.14678486 36 0.02364919 0.41769776 -0.15971670 -2.81328610 0.00000000 37 -0.41769778 0.02364919 2.81328621 -0.15971669 0.00000000 38 0.00000000 0.00000000 0.00000000 0.00000000 1.62612399 39 0.00000000 0.00000000 0.00000000 0.00000000 0.12901947 40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 -0.00035911 -0.00634268 0.00085239 0.01501423 0.00000000 42 0.00000000 0.00000000 0.00000000 0.00000000 0.12901948 43 0.00634268 -0.00035911 -0.01501422 0.00085239 0.00000000 44 0.00000000 0.00000000 0.00000000 0.00000000 0.13767543 45 0.00000000 0.00000000 0.00000000 0.00000000 1.36330390 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 47 0.00950129 0.16781411 0.07797390 1.37344994 0.00000000 48 0.00000000 0.00000000 0.00000000 0.00000000 1.36330360 49 -0.16781412 0.00950129 -1.37344991 0.07797390 0.00000000 50 0.00000000 0.00000000 0.00000000 0.00000000 0.19063121 21 22 23 24 25 1 0.24052767 -0.00000000 -0.00000003 0.00000000 0.00000000 2 -9.93163699 0.00000021 0.00000186 0.00000000 0.00000000 3 -34.47616685 -0.00000141 -0.00001206 0.00000000 0.00000000 4 -2.07165436 0.00000008 0.00000066 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00238262 -0.04183509 6 0.00000000 0.00000000 0.00000000 -0.04183509 -0.00238262 7 -0.05144858 0.00000000 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 -0.03415535 0.59971573 9 0.00000000 0.00000000 0.00000000 0.59971573 0.03415535 10 -3.85886316 0.00000004 0.00000037 0.00000000 0.00000000 11 0.00000000 0.00000000 0.00000000 0.01018459 -0.17882583 12 0.00000000 0.00000000 0.00000000 -0.17882581 -0.01018459 13 -8.83770927 -0.00000023 -0.00000197 0.00000000 0.00000000 14 -0.00149590 0.00006004 0.04103056 0.00000000 0.00000000 15 0.00000000 0.04737796 -0.00006932 0.00000000 0.00000000 16 0.00000000 0.00000000 0.00000000 -0.00177188 0.03111148 17 -0.00149591 -0.00006003 -0.04103047 0.00000000 0.00000000 18 0.00000000 0.00000000 0.00000000 0.03111148 0.00177188 19 -0.19405149 0.00000001 0.00000006 0.00000000 0.00000000 20 0.15365320 -0.00196855 -1.34544523 0.00000000 0.00000000 21 -0.00000005 -1.55358750 0.00227322 0.00000000 0.00000000 22 0.00000000 0.00000000 0.00000000 0.06611964 -1.16095964 23 0.15365400 0.00196878 1.34544726 0.00000000 0.00000000 24 0.00000000 0.00000000 0.00000000 -1.16095964 -0.06611964 25 -2.44757673 0.00000012 0.00000104 0.00000000 0.00000000 26 -0.24052767 0.00000000 0.00000003 0.00000000 0.00000000 27 9.93163699 -0.00000021 -0.00000186 0.00000000 0.00000000 28 34.47616685 0.00000141 0.00001206 0.00000000 0.00000000 29 2.07165436 -0.00000008 -0.00000066 0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00238262 -0.04183509 31 0.00000000 0.00000000 0.00000000 -0.04183509 -0.00238262 32 -0.05144858 0.00000000 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 -0.03415535 0.59971573 34 0.00000000 0.00000000 0.00000000 0.59971573 0.03415535 35 -3.85886316 0.00000004 0.00000037 0.00000000 0.00000000 36 0.00000000 0.00000000 0.00000000 0.01018459 -0.17882583 37 0.00000000 0.00000000 0.00000000 -0.17882581 -0.01018459 38 -8.83770927 -0.00000023 -0.00000197 0.00000000 0.00000000 39 0.00149590 -0.00006004 -0.04103056 0.00000000 0.00000000 40 -0.00000000 -0.04737796 0.00006932 0.00000000 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00177188 -0.03111148 42 0.00149591 0.00006003 0.04103047 0.00000000 0.00000000 43 0.00000000 0.00000000 0.00000000 -0.03111148 -0.00177188 44 0.19405149 -0.00000001 -0.00000006 0.00000000 0.00000000 45 -0.15365320 0.00196855 1.34544523 0.00000000 0.00000000 46 0.00000005 1.55358750 -0.00227322 0.00000000 0.00000000 47 0.00000000 0.00000000 0.00000000 -0.06611964 1.16095964 48 -0.15365400 -0.00196878 -1.34544726 0.00000000 0.00000000 49 0.00000000 0.00000000 0.00000000 1.16095964 0.06611964 50 2.44757673 -0.00000012 -0.00000104 0.00000000 0.00000000 26 27 28 29 30 1 -0.21864836 -0.42426476 0.00000000 0.00000000 -1.33016270 2 5.85113846 2.18112187 0.00000000 0.00000000 -28.82040303 3 74.41051898 1.22583465 0.00000000 0.00000000 -37.08491916 4 -0.18310881 -0.18719014 0.00000000 0.00000000 -1.06899068 5 0.00000000 0.00000000 0.00387565 0.06820761 0.00000000 6 0.00000000 0.00000000 -0.06820761 0.00387565 0.00000000 7 0.07301673 0.07639246 0.00000000 0.00000000 -0.08926702 8 0.00000000 0.00000000 -0.21038237 -3.70252372 0.00000000 9 0.00000000 0.00000000 3.70252375 -0.21038236 0.00000000 10 3.58433608 -2.19669711 0.00000000 0.00000000 -13.33248092 11 0.00000000 0.00000000 -0.11252612 -1.98034949 0.00000000 12 0.00000000 0.00000000 1.98034954 -0.11252611 0.00000000 13 15.23971962 -1.48821890 0.00000000 0.00000000 -8.59467742 14 -0.19202244 -0.05263849 0.00000000 0.00000000 0.04872091 15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 0.00000000 0.00000000 -0.00483899 -0.08516142 0.00000000 17 -0.19202245 -0.05263849 0.00000000 0.00000000 0.04872089 18 0.00000000 0.00000000 0.08516143 -0.00483899 0.00000000 19 0.01396586 -0.12619901 0.00000000 0.00000000 -0.37860856 20 -3.91919956 -0.17795258 0.00000000 0.00000000 1.84986706 21 -0.00000005 -0.00000000 0.00000000 0.00000000 -0.00000000 22 0.00000000 0.00000000 -0.10495956 -1.84718552 0.00000000 23 -3.91919885 -0.17795257 0.00000000 0.00000000 1.84986710 24 0.00000000 0.00000000 1.84718555 -0.10495956 0.00000000 25 -0.98302793 -2.45386399 0.00000000 0.00000000 -2.00989091 26 0.21864836 -0.42426476 0.00000000 0.00000000 1.33016270 27 -5.85113846 2.18112187 0.00000000 0.00000000 28.82040303 28 -74.41051898 1.22583465 0.00000000 0.00000000 37.08491916 29 0.18310881 -0.18719014 0.00000000 0.00000000 1.06899068 30 0.00000000 0.00000000 -0.00387565 -0.06820761 0.00000000 31 0.00000000 0.00000000 0.06820761 -0.00387565 0.00000000 32 0.07301673 -0.07639246 0.00000000 0.00000000 -0.08926702 33 0.00000000 0.00000000 0.21038237 3.70252372 0.00000000 34 0.00000000 0.00000000 -3.70252375 0.21038236 0.00000000 35 3.58433608 2.19669711 0.00000000 0.00000000 -13.33248092 36 0.00000000 0.00000000 0.11252612 1.98034949 0.00000000 37 0.00000000 0.00000000 -1.98034954 0.11252611 0.00000000 38 15.23971962 1.48821890 0.00000000 0.00000000 -8.59467742 39 0.19202244 -0.05263849 0.00000000 0.00000000 -0.04872091 40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 41 0.00000000 0.00000000 -0.00483899 -0.08516142 0.00000000 42 0.19202245 -0.05263849 0.00000000 0.00000000 -0.04872089 43 0.00000000 0.00000000 0.08516143 -0.00483899 0.00000000 44 -0.01396586 -0.12619901 0.00000000 0.00000000 0.37860856 45 3.91919956 -0.17795258 0.00000000 0.00000000 -1.84986706 46 0.00000005 -0.00000000 0.00000000 0.00000000 0.00000000 47 0.00000000 0.00000000 -0.10495956 -1.84718552 0.00000000 48 3.91919885 -0.17795257 0.00000000 0.00000000 -1.84986710 49 0.00000000 0.00000000 1.84718555 -0.10495956 0.00000000 50 0.98302793 -2.45386399 0.00000000 0.00000000 2.00989091 31 32 33 34 35 1 6.62228668 -5.51101385 0.00000000 0.00000000 -0.00000041 2 -2.17414514 20.89171692 0.00000000 0.00000000 0.00000016 3 -2.49939081 47.57306526 0.00000000 0.00000000 0.00000016 4 0.20596190 -0.43849578 0.00000000 0.00000000 -0.00000001 5 0.00000000 0.00000000 -0.03581653 -0.63182540 0.00000000 6 0.00000000 0.00000000 0.63182540 -0.03581653 0.00000000 7 -0.01182341 0.56064407 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.02653442 0.46808333 0.00000000 9 0.00000000 0.00000000 -0.46808334 0.02653442 0.00000000 10 -0.42275145 9.08725151 0.00000000 0.00000000 0.00000003 11 0.00000000 0.00000000 -0.00931129 -0.16425685 0.00000000 12 0.00000000 0.00000000 0.16425685 -0.00931129 0.00000000 13 -0.74600555 9.31540399 0.00000000 0.00000000 0.00000004 14 0.54548804 -0.67132942 0.00000000 0.00000000 0.59155313 15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00116664 16 0.00000000 0.00000000 -0.01878856 -0.33144173 0.00000000 17 0.54548798 -0.67132940 0.00000000 0.00000000 -0.59155322 18 0.00000000 0.00000000 0.33144172 -0.01878856 0.00000000 19 0.89170919 0.25334834 0.00000000 0.00000000 -0.00000006 20 1.57339395 -4.16869628 0.00000000 0.00000000 -0.21588299 21 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00042576 22 0.00000000 0.00000000 0.00919032 0.16212279 0.00000000 23 1.57339397 -4.16869631 0.00000000 0.00000000 0.21588278 24 0.00000000 0.00000000 -0.16212278 0.00919032 0.00000000 25 0.80026589 -1.37644388 0.00000000 0.00000000 -0.00000005 26 6.62228668 5.51101385 0.00000000 0.00000000 -0.00000041 27 -2.17414514 -20.89171692 0.00000000 0.00000000 0.00000016 28 -2.49939081 -47.57306526 0.00000000 0.00000000 0.00000016 29 0.20596190 0.43849578 0.00000000 0.00000000 -0.00000001 30 0.00000000 0.00000000 -0.03581653 -0.63182540 0.00000000 31 0.00000000 0.00000000 0.63182540 -0.03581653 0.00000000 32 0.01182341 0.56064407 0.00000000 0.00000000 -0.00000000 33 0.00000000 0.00000000 0.02653442 0.46808333 0.00000000 34 0.00000000 0.00000000 -0.46808334 0.02653442 0.00000000 35 0.42275145 9.08725151 0.00000000 0.00000000 -0.00000003 36 0.00000000 0.00000000 -0.00931129 -0.16425685 0.00000000 37 0.00000000 0.00000000 0.16425685 -0.00931129 0.00000000 38 0.74600555 9.31540399 0.00000000 0.00000000 -0.00000004 39 0.54548804 0.67132942 0.00000000 0.00000000 0.59155313 40 0.00000000 0.00000000 0.00000000 0.00000000 0.00116664 41 0.00000000 0.00000000 0.01878856 0.33144173 0.00000000 42 0.54548798 0.67132940 0.00000000 0.00000000 -0.59155322 43 0.00000000 0.00000000 -0.33144172 0.01878856 0.00000000 44 0.89170919 -0.25334834 0.00000000 0.00000000 -0.00000006 45 1.57339395 4.16869628 0.00000000 0.00000000 -0.21588299 46 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00042576 47 0.00000000 0.00000000 -0.00919032 -0.16212279 0.00000000 48 1.57339397 4.16869631 0.00000000 0.00000000 0.21588278 49 0.00000000 0.00000000 0.16212278 -0.00919032 0.00000000 50 0.80026589 1.37644388 0.00000000 0.00000000 -0.00000005 36 37 38 39 40 1 0.00000005 -0.02469064 0.00000001 0.00000000 0.00000000 2 -0.00000002 1.86056278 0.00000147 0.00000017 0.00000000 3 -0.00000002 0.62161469 0.00000192 0.00000022 0.00000000 4 0.00000000 -0.08490767 0.00000002 0.00000000 0.00000000 5 0.00000000 0.00000000 0.00000000 0.00000000 0.03836198 6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69154441 7 0.00000000 1.00224431 0.00000000 0.00000000 0.00000000 8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02631170 9 0.00000000 0.00000000 0.00000000 0.00000000 0.47431623 10 -0.00000000 -2.16171081 0.00000066 0.00000008 0.00000000 11 0.00000000 0.00000000 0.00000000 0.00000000 0.00628735 12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11334098 13 -0.00000000 -0.72737622 0.00000041 0.00000005 0.00000000 14 0.00101035 -0.05803378 0.82014048 -0.00092864 0.00000000 15 -0.68306677 0.00000000 0.00107229 0.94701671 0.00000000 16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03400444 17 -0.00101034 -0.05803378 -0.82014057 0.00092863 0.00000000 18 0.00000000 0.00000000 0.00000000 0.00000000 0.61299188 19 0.00000001 -0.52401762 0.00000004 0.00000000 0.00000000 20 -0.00036870 -0.12917394 -0.46157119 0.00052261 0.00000000 21 0.24928013 0.00000000 -0.00060348 -0.53297633 0.00000000 22 0.00000000 0.00000000 0.00000000 0.00000000 0.02057435 23 0.00036873 -0.12917394 0.46157089 -0.00052265 0.00000000 24 0.00000000 0.00000000 0.00000000 0.00000000 -0.37089010 25 0.00000001 -1.56640240 0.00000002 0.00000000 0.00000000 26 0.00000005 -0.02469064 -0.00000001 -0.00000000 0.00000000 27 -0.00000002 1.86056278 -0.00000147 -0.00000017 0.00000000 28 -0.00000002 0.62161469 -0.00000192 -0.00000022 0.00000000 29 0.00000000 -0.08490767 -0.00000002 -0.00000000 0.00000000 30 0.00000000 0.00000000 0.00000000 0.00000000 0.03836198 31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69154441 32 0.00000000 -1.00224431 0.00000000 0.00000000 0.00000000 33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02631170 34 0.00000000 0.00000000 0.00000000 0.00000000 0.47431623 35 0.00000000 2.16171081 0.00000066 0.00000008 0.00000000 36 0.00000000 0.00000000 0.00000000 0.00000000 0.00628735 37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11334098 38 0.00000000 0.72737622 0.00000041 0.00000005 0.00000000 39 0.00101035 -0.05803378 -0.82014048 0.00092864 0.00000000 40 -0.68306677 0.00000000 -0.00107229 -0.94701671 0.00000000 41 0.00000000 0.00000000 0.00000000 0.00000000 0.03400444 42 -0.00101034 -0.05803378 0.82014057 -0.00092863 0.00000000 43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61299188 44 0.00000001 -0.52401762 -0.00000004 -0.00000000 0.00000000 45 -0.00036870 -0.12917394 0.46157119 -0.00052261 0.00000000 46 0.24928013 0.00000000 0.00060348 0.53297633 0.00000000 47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02057435 48 0.00036873 -0.12917394 -0.46157089 0.00052265 0.00000000 49 0.00000000 0.00000000 0.00000000 0.00000000 0.37089010 50 0.00000001 -1.56640240 -0.00000002 -0.00000000 0.00000000 41 42 43 44 45 1 0.00000000 0.00000000 0.00000000 -3.98147769 -4.80118975 2 0.00000000 0.00000000 0.00000000 -20.02667116 3.96571747 3 0.00000000 0.00000000 0.00000000 -10.57355059 1.99401340 4 0.00000000 0.00000000 0.00000000 -0.74336316 -0.16279716 5 0.69154441 -0.03359762 -0.60110451 0.00000000 0.00000000 6 0.03836198 0.60110451 -0.03359762 0.00000000 0.00000000 7 0.00000000 0.00000000 0.00000000 0.26955971 -0.09915759 8 -0.47431624 0.18248989 3.26497857 0.00000000 0.00000000 9 -0.02631170 -3.26497857 0.18248989 0.00000000 0.00000000 10 0.00000000 0.00000000 0.00000000 -9.97793656 0.67454036 11 0.11334098 0.04171833 0.74639450 0.00000000 0.00000000 12 0.00628735 -0.74639450 0.04171833 0.00000000 0.00000000 13 0.00000000 0.00000000 0.00000000 -2.86737683 0.38200581 14 0.00000000 0.00000000 0.00000000 0.00834029 -1.77386823 15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 16 -0.61299187 0.05651132 1.01106002 0.00000000 0.00000000 17 0.00000000 0.00000000 0.00000000 0.00834024 -1.77386822 18 -0.03400444 -1.01106002 0.05651132 0.00000000 0.00000000 19 0.00000000 0.00000000 0.00000000 -1.64401962 -1.25127383 20 0.00000000 0.00000000 0.00000000 0.26144675 -1.39436765 21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 22 0.37089010 0.05694083 1.01874450 0.00000000 0.00000000 23 0.00000000 0.00000000 0.00000000 0.26144678 -1.39436765 24 0.02057435 -1.01874450 0.05694083 0.00000000 0.00000000 25 0.00000000 0.00000000 0.00000000 -1.76534313 -0.89179353 26 0.00000000 0.00000000 0.00000000 3.98147769 -4.80118975 27 0.00000000 0.00000000 0.00000000 20.02667116 3.96571747 28 0.00000000 0.00000000 0.00000000 10.57355059 1.99401340 29 0.00000000 0.00000000 0.00000000 0.74336316 -0.16279716 30 0.69154441 0.03359762 0.60110451 0.00000000 0.00000000 31 0.03836198 -0.60110451 0.03359762 0.00000000 0.00000000 32 0.00000000 0.00000000 0.00000000 0.26955971 0.09915759 33 -0.47431624 -0.18248989 -3.26497857 0.00000000 0.00000000 34 -0.02631170 3.26497857 -0.18248989 0.00000000 0.00000000 35 0.00000000 0.00000000 0.00000000 -9.97793656 -0.67454036 36 0.11334098 -0.04171833 -0.74639450 0.00000000 0.00000000 37 0.00628735 0.74639450 -0.04171833 0.00000000 0.00000000 38 0.00000000 0.00000000 0.00000000 -2.86737683 -0.38200581 39 0.00000000 0.00000000 0.00000000 -0.00834029 -1.77386823 40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 41 0.61299187 0.05651132 1.01106002 0.00000000 0.00000000 42 0.00000000 0.00000000 0.00000000 -0.00834024 -1.77386822 43 0.03400444 -1.01106002 0.05651132 0.00000000 0.00000000 44 0.00000000 0.00000000 0.00000000 1.64401962 -1.25127383 45 0.00000000 0.00000000 0.00000000 -0.26144675 -1.39436765 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.37089010 0.05694083 1.01874450 0.00000000 0.00000000 48 0.00000000 0.00000000 0.00000000 -0.26144678 -1.39436765 49 -0.02057435 -1.01874450 0.05694083 0.00000000 0.00000000 50 0.00000000 0.00000000 0.00000000 1.76534313 -0.89179353 46 47 48 49 50 1 0.00000000 0.00000000 2.60879768 -5.90112808 14.49204730 2 0.00000000 0.00000000 -18.96912607 0.21795178 9.68212052 3 0.00000000 0.00000000 -31.21826818 0.31127068 -4.35217132 4 0.00000000 0.00000000 0.35942445 -0.03704925 0.65129381 5 -0.06305805 -1.12027364 0.00000000 0.00000000 0.00000000 6 1.12027364 -0.06305805 0.00000000 0.00000000 0.00000000 7 0.00000000 0.00000000 -0.40386590 -0.18699122 3.00611008 8 0.00621209 0.11036239 0.00000000 0.00000000 0.00000000 9 -0.11036241 0.00621209 0.00000000 0.00000000 0.00000000 10 0.00000000 0.00000000 -7.24979784 1.10412439 6.06557649 11 0.02692160 0.47828247 0.00000000 0.00000000 0.00000000 12 -0.47828248 0.02692160 0.00000000 0.00000000 0.00000000 13 0.00000000 0.00000000 -5.98913503 0.02365564 -0.24795059 14 0.00000000 0.00000000 1.77620779 -0.48373238 0.84358860 15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 16 -0.07296533 -1.29628403 0.00000000 0.00000000 0.00000000 17 0.00000000 0.00000000 1.77620776 -0.48373238 0.84358860 18 1.29628403 -0.07296533 0.00000000 0.00000000 0.00000000 19 0.00000000 0.00000000 0.62413552 1.23209475 3.61019812 20 0.00000000 0.00000000 3.27325194 -0.19800697 1.01509040 21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 22 0.01765249 0.31360978 0.00000000 0.00000000 0.00000000 23 0.00000000 0.00000000 3.27325196 -0.19800697 1.01509040 24 -0.31360979 0.01765249 0.00000000 0.00000000 0.00000000 25 0.00000000 0.00000000 1.35277447 0.11113068 1.85755701 26 0.00000000 0.00000000 -2.60879768 -5.90112808 -14.49204730 27 0.00000000 0.00000000 18.96912607 0.21795178 -9.68212052 28 0.00000000 0.00000000 31.21826818 0.31127068 4.35217132 29 0.00000000 0.00000000 -0.35942445 -0.03704925 -0.65129381 30 0.06305805 1.12027364 0.00000000 0.00000000 0.00000000 31 -1.12027364 0.06305805 0.00000000 0.00000000 0.00000000 32 0.00000000 0.00000000 -0.40386590 0.18699122 3.00611008 33 -0.00621209 -0.11036239 0.00000000 0.00000000 0.00000000 34 0.11036241 -0.00621209 0.00000000 0.00000000 0.00000000 35 0.00000000 0.00000000 -7.24979784 -1.10412439 6.06557649 36 -0.02692160 -0.47828247 0.00000000 0.00000000 0.00000000 37 0.47828248 -0.02692160 0.00000000 0.00000000 0.00000000 38 0.00000000 0.00000000 -5.98913503 -0.02365564 -0.24795059 39 0.00000000 0.00000000 -1.77620779 -0.48373238 -0.84358860 40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 41 -0.07296533 -1.29628403 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77620776 -0.48373238 -0.84358860 43 1.29628403 -0.07296533 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.62413552 1.23209475 -3.61019812 45 0.00000000 0.00000000 -3.27325194 -0.19800697 -1.01509040 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 0.01765249 0.31360978 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.27325196 -0.19800697 -1.01509040 49 -0.31360979 0.01765249 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35277447 0.11113068 -1.85755701 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.53314345 2 -0.05816489 3 -0.02409228 4 0.03746844 5 0.04686129 6 0.04686138 7 0.14160820 8 0.17790593 9 0.17790595 10 0.20330091 11 0.25055049 12 0.36345668 13 0.56245912 14 0.56245940 15 0.60446431 16 0.61433227 17 0.61433234 18 0.67565193 19 0.67565198 20 0.75189890 21 0.81353511 22 0.84371954 23 0.84371996 24 0.85386136 25 0.85386143 26 1.01086218 27 1.48179041 28 1.61108057 29 1.61108064 30 2.00703512 31 2.48357768 32 2.64581718 33 3.06673976 34 3.06673985 35 3.11590256 36 3.11590385 37 3.74488068 38 3.91932784 39 3.91932997 40 3.92638802 41 3.92638808 42 4.02073660 43 4.02073668 44 4.65636801 45 5.04114315 46 5.21900630 47 5.21900642 48 5.24053013 49 5.46027551 50 9.36718501 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9093458388 au GIC Ensemble energy: -0.7925536868 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.2721194515 au Kinetic energy state 2: 0.5610630572 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.8120543509 au Potential energy state 2: -1.5512882990 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3998803215 au Hartree energy state 2: 0.5175685011 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.6430560679 au Exchange energy state 2: -0.1671499667 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0754986646 au Correlation energy state 2: -0.0462362386 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0434410146 au c ensemble derivative state 1: -0.0021755428 au xc ensemble derivative state 1: 0.0412654718 au x ensemble derivative state 2: -0.1013623674 au c ensemble derivative state 2: 0.0050762665 au xc ensemble derivative state 2: -0.0962861009 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1030581243 au Individual energy state 2: -0.0680433326 au ------------------------------------------------- Excitation energy 1 -> 2: 1.0350147917 au x energy contribution : 0.4759061012 au c energy contribution : 0.0292624260 au xc energy contribution : 0.5051685272 au x ensemble derivative : -0.1448033820 au c ensemble derivative : 0.0072518092 au xc ensemble derivative : -0.1375515728 au ------------------------------------------------- Excitation energy 1 -> 2: 28.1641870327 eV x energy contribution : 12.9500646286 eV c energy contribution : 0.7962711706 eV xc energy contribution : 13.7463357992 eV x ensemble derivative : -3.9403007243 eV c ensemble derivative : 0.1973317802 eV xc ensemble derivative : -3.7429689441 eV ------------------------------------------------- Total CPU time for GOC-RKS = 102.452 seconds