Fe RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0026/26 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6900000E+02 1S 1.000 -1.6900000E+02 2S 1.000 -4.2250000E+01 2S 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 3S 1.000 -1.8777778E+01 3S 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3D* 2.000 -1.8777778E+01 N 3D* 2.000 -1.8777778E+01 N 3D 2.500 -1.8777778E+01 N 3D 0.000 -1.8777778E+01 N 4S 1.000 -1.0562500E+01 N 4S 0.500 -1.0562500E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 5 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 929 RADIAL MESH POINTS REACH UP TO 16.1871665797290 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.27E+00 1.994395E+00 -1.141105E+00 -5.027307E-01 9.50E-01 -1.00E+00 0.000000E+00 1.003633E+00 1S -505.22563 -505.22563 2S -60.12763 -60.12763 2P* -52.01018 -52.01018 2P -51.12983 -51.12983 3S -8.29702 -8.29702 3P* -5.91639 -5.91639 3P -5.80636 -5.80636 3D* -1.95785 -1.95785 3D -1.94576 -1.94576 4S -1.05997 -1.05997 2 350 2 7.16E-01 2.183256E+00 -7.946019E-01 -4.629975E-01 4.19E-01 8.34E-02 6.028293E-01 5.194764E-01 1S -507.26697 -507.26562 2S -59.60477 -59.57616 2P* -51.47337 -51.45134 2P -50.58153 -50.55896 3S -7.47048 -7.41183 3P* -5.09869 -5.04122 3P -4.99004 -4.93288 3D* -1.19389 -1.14105 3D -1.18293 -1.13020 4S -0.75165 -0.73040 3 350 3 8.55E-02 1.893904E+00 -7.817195E-01 -7.201319E-01 5.86E-01 9.60E-02 6.082799E-01 5.122809E-01 1S -512.60756 -512.60472 2S -59.78242 -59.73137 2P* -51.45193 -51.41269 2P -50.54356 -50.50330 3S -6.90711 -6.76818 3P* -4.50182 -4.36469 3P -4.38910 -4.25223 3D* -0.60551 -0.47858 3D -0.59458 -0.46784 4S -0.41932 -0.35993 4 350 4 5.34E-02 2.516815E+00 -3.911514E-01 -4.132383E-01 4.27E-01 -3.87E-02 1.621661E-01 2.008583E-01 1S -512.73150 -512.72977 2S -59.72884 -59.65796 2P* -51.50253 -51.44865 2P -50.58924 -50.53392 3S -6.69300 -6.51710 3P* -4.30455 -4.13186 3P -4.19154 -4.01950 3D* -0.43072 -0.27824 3D -0.42022 -0.26824 4S -0.36925 -0.30842 5 350 5 6.09E-03 8.834286E-01 -4.679892E+00 -4.651581E+00 2.32E-01 -1.50E-02 8.319087E-01 8.468872E-01 1S -513.04683 -513.04472 2S -59.89502 -59.81888 2P* -51.70742 -51.64948 2P -50.79194 -50.73247 3S -6.77531 -6.59752 3P* -4.38875 -4.21412 3P -4.27483 -4.10093 3D* -0.49703 -0.34097 3D -0.48615 -0.33056 4S -0.38655 -0.32465 6 350 6 1.04E-02 2.516815E+00 -3.999445E-01 -4.041278E-01 5.16E-02 6.16E-03 8.509930E-01 8.448283E-01 1S -512.95100 -512.94896 2S -59.86731 -59.78694 2P* -51.66745 -51.60629 2P -50.75267 -50.68991 3S -6.75177 -6.57200 3P* -4.36498 -4.18849 3P -4.25141 -4.07574 3D* -0.48073 -0.32377 3D -0.46997 -0.31351 4S -0.38539 -0.32401 7 350 7 2.61E-03 2.516815E+00 -4.015132E-01 -4.025621E-01 2.55E-02 -1.65E-03 8.161487E-01 8.178024E-01 1S -512.95832 -512.95625 2S -59.89443 -59.81161 2P* -51.69143 -51.62839 2P -50.77681 -50.71212 3S -6.76233 -6.58147 3P* -4.37488 -4.19734 3P -4.26125 -4.08457 3D* -0.48988 -0.33182 3D -0.47907 -0.32152 4S -0.38809 -0.32672 8 350 8 2.25E-03 2.484494E+00 -4.130099E-01 -4.139404E-01 4.63E-03 8.14E-04 8.573674E-01 8.565538E-01 1S -512.94989 -512.94780 2S -59.89741 -59.81289 2P* -51.69279 -51.62843 2P -50.77825 -50.71222 3S -6.76046 -6.57878 3P* -4.37295 -4.19463 3P -4.25936 -4.08194 3D* -0.48893 -0.33031 3D -0.47813 -0.32003 4S -0.38829 -0.32708 9 350 9 7.36E-04 1.968783E+00 -6.900137E-01 -6.905219E-01 3.01E-03 -5.69E-04 5.783417E-01 5.789112E-01 1S -512.94763 -512.94550 2S -59.90379 -59.81819 2P* -51.69793 -51.63274 2P -50.78346 -50.71657 3S -6.76176 -6.57955 3P* -4.37406 -4.19524 3P -4.26047 -4.08257 3D* -0.49021 -0.33127 3D -0.47940 -0.32099 4S -0.38883 -0.32806 10 350 10 3.69E-04 2.755145E+00 -3.635061E-01 -3.633721E-01 6.18E-04 -1.32E-04 6.849651E-01 6.850969E-01 1S -512.94417 -512.94202 2S -59.90770 -59.82080 2P* -51.70060 -51.63440 2P -50.78619 -50.71828 3S -6.76195 -6.57932 3P* -4.37411 -4.19490 3P -4.26052 -4.08224 3D* -0.49051 -0.33118 3D -0.47969 -0.32090 4S -0.38878 -0.32794 11 350 11 1.87E-04 1.968783E+00 -6.903974E-01 -6.905268E-01 1.88E-03 2.49E-04 8.529104E-01 8.526611E-01 1S -512.94451 -512.94236 2S -59.90905 -59.82154 2P* -51.70189 -51.63523 2P -50.78749 -50.71910 3S -6.76181 -6.57830 3P* -4.37397 -4.19396 3P -4.26038 -4.08133 3D* -0.49046 -0.33057 3D -0.47964 -0.32029 4S -0.38866 -0.32779 12 350 12 1.16E-04 1.968783E+00 -6.905268E-01 -6.904466E-01 8.53E-04 -6.96E-05 8.366810E-01 8.367506E-01 1S -512.94533 -512.94317 2S -59.91022 -59.82243 2P* -51.70312 -51.63624 2P -50.78871 -50.72010 3S -6.76204 -6.57868 3P* -4.37421 -4.19432 3P -4.26062 -4.08169 3D* -0.49066 -0.33085 3D -0.47985 -0.32057 4S -0.38869 -0.32786 13 350 13 6.10E-05 1.685924E+00 -9.923666E-01 -9.924271E-01 4.12E-04 3.97E-05 8.490405E-01 8.490008E-01 1S -512.94506 -512.94291 2S -59.90991 -59.82220 2P* -51.70276 -51.63594 2P -50.78835 -50.71980 3S -6.76185 -6.57848 3P* -4.37402 -4.19413 3P -4.26043 -4.08149 3D* -0.49054 -0.33071 3D -0.47972 -0.32044 4S -0.38866 -0.32784 14 350 14 3.06E-05 2.755145E+00 -3.633672E-01 -3.633561E-01 1.36E-04 -1.29E-05 7.860457E-01 7.860585E-01 1S -512.94524 -512.94309 2S -59.91006 -59.82236 2P* -51.70288 -51.63608 2P -50.78848 -50.71994 3S -6.76190 -6.57853 3P* -4.37407 -4.19417 3P -4.26048 -4.08154 3D* -0.49059 -0.33076 3D -0.47977 -0.32048 4S -0.38867 -0.32784 15 350 15 1.52E-05 2.755145E+00 -3.633630E-01 -3.633575E-01 4.74E-05 5.49E-06 8.594513E-01 8.594458E-01 1S -512.94526 -512.94311 2S -59.91006 -59.82237 2P* -51.70287 -51.63608 2P -50.78847 -50.71994 3S -6.76187 -6.57850 3P* -4.37405 -4.19414 3P -4.26046 -4.08151 3D* -0.49058 -0.33074 3D -0.47976 -0.32046 4S -0.38866 -0.32784 16 350 16 1.02E-05 2.484494E+00 -4.499883E-01 -4.499837E-01 2.48E-05 -5.75E-06 7.580502E-01 7.580559E-01 1S -512.94531 -512.94315 2S -59.91010 -59.82240 2P* -51.70290 -51.63610 2P -50.78849 -50.71996 3S -6.76188 -6.57849 3P* -4.37406 -4.19414 3P -4.26047 -4.08151 3D* -0.49059 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 17 350 17 7.75E-06 1.685924E+00 -9.924029E-01 -9.924106E-01 3.53E-05 4.04E-06 8.490045E-01 8.490004E-01 1S -512.94532 -512.94316 2S -59.91009 -59.82240 2P* -51.70288 -51.63609 2P -50.78848 -50.71995 3S -6.76187 -6.57848 3P* -4.37405 -4.19412 3P -4.26046 -4.08149 3D* -0.49058 -0.33073 3D -0.47976 -0.32045 4S -0.38866 -0.32784 18 350 18 3.11E-06 1.968783E+00 -6.904770E-01 -6.904749E-01 2.32E-05 -1.95E-06 8.226661E-01 8.226680E-01 1S -512.94535 -512.94320 2S -59.91011 -59.82242 2P* -51.70290 -51.63611 2P -50.78850 -50.71997 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 19 350 19 2.09E-06 1.664273E+00 -1.023432E+00 -1.023434E+00 4.21E-06 4.81E-07 8.594430E-01 8.594425E-01 1S -512.94536 -512.94320 2S -59.91011 -59.82242 2P* -51.70290 -51.63611 2P -50.78850 -50.71997 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 20 350 20 1.01E-06 1.968783E+00 -6.904758E-01 -6.904751E-01 2.72E-06 -3.38E-07 7.404366E-01 7.404369E-01 1S -512.94537 -512.94322 2S -59.91012 -59.82243 2P* -51.70290 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 21 350 21 6.49E-07 1.642901E+00 -1.055496E+00 -1.055496E+00 1.36E-06 1.68E-07 8.991884E-01 8.991882E-01 1S -512.94537 -512.94322 2S -59.91012 -59.82243 2P* -51.70290 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 22 350 22 4.34E-07 2.516815E+00 -4.025799E-01 -4.025797E-01 2.69E-06 2.09E-07 1.811040E-01 1.811038E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63613 2P -50.78850 -50.71999 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 23 350 23 2.12E-07 1.173991E+00 -2.374581E+00 -2.374582E+00 1.07E-06 7.99E-08 8.911503E-01 8.911502E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 24 350 24 1.40E-07 2.516815E+00 -4.025798E-01 -4.025797E-01 5.08E-07 -4.82E-08 8.561731E-01 8.561732E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 25 350 25 7.18E-08 2.516815E+00 -4.025798E-01 -4.025797E-01 9.95E-08 1.28E-08 9.034143E-01 9.034143E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 Fe RHFS FOR SPIN 1 R-MT= 2.39000 R*V= -2.33320 V= -0.97623 FOR SPIN 2 R-MT= 2.39000 R*V= -2.14754 V= -0.89855 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1294538E+02 5.4641680E-05 4.6103640E-03 5.8552152E-02 2.5933099E+01 1S 1.000 -5.1294323E+02 5.4638706E-05 4.6102914E-03 5.8551820E-02 2.5933163E+01 2S 1.000 -5.9910118E+01 1.2488337E-02 8.4538532E-02 2.6746594E-01 5.5649712E+00 2S 1.000 -5.9822437E+01 1.2440565E-02 8.4390990E-02 2.6724420E-01 5.5699250E+00 2P* 1.000 -5.1702905E+01 9.2556628E-03 6.7322713E-02 2.3382474E-01 5.5193043E+00 2P* 1.000 -5.1636124E+01 9.2086479E-03 6.7169509E-02 2.3358090E-01 5.5238120E+00 2P 2.000 -5.0788502E+01 9.6667884E-03 6.8955446E-02 2.3687648E-01 5.4208252E+00 4.6809089E+02 2P 2.000 -5.0719985E+01 9.6170505E-03 6.8795939E-02 2.3662497E-01 5.4253400E+00 4.6893426E+02 3S 1.000 -6.7618680E+00 9.5952323E-01 7.6577837E-01 8.1368513E-01 1.7482419E+00 3S 1.000 -6.5784823E+00 9.7010798E-01 7.6916576E-01 8.1534373E-01 1.7438644E+00 3P* 1.000 -4.3740484E+00 1.3336873E+00 8.6508070E-01 8.5511050E-01 1.6196032E+00 3P* 1.000 -4.1941287E+00 1.3603190E+00 8.7174319E-01 8.5805606E-01 1.6138842E+00 3P 2.000 -4.2604581E+00 1.3970623E+00 8.8500260E-01 8.6488624E-01 1.5963755E+00 5.8503113E+01 3P 2.000 -4.0814960E+00 1.4259068E+00 8.9204995E-01 8.6796715E-01 1.5905624E+00 5.8006066E+01 3D* 2.000 -4.9058256E-01 1.1331502E+01 1.8925816E+00 1.1738615E+00 1.1878319E+00 4.8141445E+00 3D* 2.000 -3.3073761E-01 1.7054933E+01 2.1849556E+00 1.2409120E+00 1.1526618E+00 4.5815643E+00 3D 2.500 -4.7976695E-01 1.1729735E+01 1.9214919E+00 1.1820105E+00 1.1808623E+00 4.7175280E+00 3D 0.000 -3.2046023E-01 1.7876674E+01 2.2286663E+00 1.2517741E+00 1.1448401E+00 4.4828186E+00 4S 1.000 -3.8865878E-01 1.9339020E+02 1.0537906E+01 3.0070910E+00 4.3387242E-01 4S 0.500 -3.2783550E-01 2.4458619E+02 1.1716058E+01 3.1613529E+00 4.1252255E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002684 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5309697811480 TOTAL CHARGE FOR SPIN 2 : 11.5000000002681 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9735804498789 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 12.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 11.999113 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000887 TOTAL ENERGY (RYD): -2540.606905 SUM OF EI:-1.4939642E+03 NUC:-6.0896860E+03 COUL:-3.9271774E+03 V-XC SPIN 1:-7.4500232E+01 E-XC SPIN 1:-5.6381099E+01 V-XC SPIN 2:-6.7011477E+01 E-XC SPIN 2:-5.0518994E+01 Fe RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 Fe RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0026/26 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6900000E+02 1S 1.000 -1.6900000E+02 2S 1.000 -4.2250000E+01 2S 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 3S 1.000 -1.8777778E+01 3S 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3D* 2.000 -1.8777778E+01 N 3D* 2.000 -1.8777778E+01 N 3D 2.500 -1.8777778E+01 N 3D 0.000 -1.8777778E+01 N 4S 1.000 -1.0562500E+01 N 4S 0.500 -1.0562500E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 5 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 929 RADIAL MESH POINTS REACH UP TO 16.1871665797290 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.27E+00 1.994395E+00 -1.141105E+00 -5.027307E-01 9.50E-01 -1.00E+00 0.000000E+00 1.003633E+00 1S -505.22563 -505.22563 2S -60.12763 -60.12763 2P* -52.01018 -52.01018 2P -51.12983 -51.12983 3S -8.29702 -8.29702 3P* -5.91639 -5.91639 3P -5.80636 -5.80636 3D* -1.95785 -1.95785 3D -1.94576 -1.94576 4S -1.05997 -1.05997 2 350 2 7.16E-01 2.183256E+00 -7.946019E-01 -4.629975E-01 4.19E-01 8.34E-02 6.028293E-01 5.194764E-01 1S -507.26697 -507.26562 2S -59.60477 -59.57616 2P* -51.47337 -51.45134 2P -50.58153 -50.55896 3S -7.47048 -7.41183 3P* -5.09869 -5.04122 3P -4.99004 -4.93288 3D* -1.19389 -1.14105 3D -1.18293 -1.13020 4S -0.75165 -0.73040 3 350 3 8.55E-02 1.893904E+00 -7.817195E-01 -7.201319E-01 5.86E-01 9.60E-02 6.082799E-01 5.122809E-01 1S -512.60756 -512.60472 2S -59.78242 -59.73137 2P* -51.45193 -51.41269 2P -50.54356 -50.50330 3S -6.90711 -6.76818 3P* -4.50182 -4.36469 3P -4.38910 -4.25223 3D* -0.60551 -0.47858 3D -0.59458 -0.46784 4S -0.41932 -0.35993 4 350 4 5.34E-02 2.516815E+00 -3.911514E-01 -4.132383E-01 4.27E-01 -3.87E-02 1.621661E-01 2.008583E-01 1S -512.73150 -512.72977 2S -59.72884 -59.65796 2P* -51.50253 -51.44865 2P -50.58924 -50.53392 3S -6.69300 -6.51710 3P* -4.30455 -4.13186 3P -4.19154 -4.01950 3D* -0.43072 -0.27824 3D -0.42022 -0.26824 4S -0.36925 -0.30842 5 350 5 6.09E-03 8.834286E-01 -4.679892E+00 -4.651581E+00 2.32E-01 -1.50E-02 8.319087E-01 8.468872E-01 1S -513.04683 -513.04472 2S -59.89502 -59.81888 2P* -51.70742 -51.64948 2P -50.79194 -50.73247 3S -6.77531 -6.59752 3P* -4.38875 -4.21412 3P -4.27483 -4.10093 3D* -0.49703 -0.34097 3D -0.48615 -0.33056 4S -0.38655 -0.32465 6 350 6 1.04E-02 2.516815E+00 -3.999445E-01 -4.041278E-01 5.16E-02 6.16E-03 8.509930E-01 8.448283E-01 1S -512.95100 -512.94896 2S -59.86731 -59.78694 2P* -51.66745 -51.60629 2P -50.75267 -50.68991 3S -6.75177 -6.57200 3P* -4.36498 -4.18849 3P -4.25141 -4.07574 3D* -0.48073 -0.32377 3D -0.46997 -0.31351 4S -0.38539 -0.32401 7 350 7 2.61E-03 2.516815E+00 -4.015132E-01 -4.025621E-01 2.55E-02 -1.65E-03 8.161487E-01 8.178024E-01 1S -512.95832 -512.95625 2S -59.89443 -59.81161 2P* -51.69143 -51.62839 2P -50.77681 -50.71212 3S -6.76233 -6.58147 3P* -4.37488 -4.19734 3P -4.26125 -4.08457 3D* -0.48988 -0.33182 3D -0.47907 -0.32152 4S -0.38809 -0.32672 8 350 8 2.25E-03 2.484494E+00 -4.130099E-01 -4.139404E-01 4.63E-03 8.14E-04 8.573674E-01 8.565538E-01 1S -512.94989 -512.94780 2S -59.89741 -59.81289 2P* -51.69279 -51.62843 2P -50.77825 -50.71222 3S -6.76046 -6.57878 3P* -4.37295 -4.19463 3P -4.25936 -4.08194 3D* -0.48893 -0.33031 3D -0.47813 -0.32003 4S -0.38829 -0.32708 9 350 9 7.36E-04 1.968783E+00 -6.900137E-01 -6.905219E-01 3.01E-03 -5.69E-04 5.783417E-01 5.789112E-01 1S -512.94763 -512.94550 2S -59.90379 -59.81819 2P* -51.69793 -51.63274 2P -50.78346 -50.71657 3S -6.76176 -6.57955 3P* -4.37406 -4.19524 3P -4.26047 -4.08257 3D* -0.49021 -0.33127 3D -0.47940 -0.32099 4S -0.38883 -0.32806 10 350 10 3.69E-04 2.755145E+00 -3.635061E-01 -3.633721E-01 6.18E-04 -1.32E-04 6.849651E-01 6.850969E-01 1S -512.94417 -512.94202 2S -59.90770 -59.82080 2P* -51.70060 -51.63440 2P -50.78619 -50.71828 3S -6.76195 -6.57932 3P* -4.37411 -4.19490 3P -4.26052 -4.08224 3D* -0.49051 -0.33118 3D -0.47969 -0.32090 4S -0.38878 -0.32794 11 350 11 1.87E-04 1.968783E+00 -6.903974E-01 -6.905268E-01 1.88E-03 2.49E-04 8.529104E-01 8.526611E-01 1S -512.94451 -512.94236 2S -59.90905 -59.82154 2P* -51.70189 -51.63523 2P -50.78749 -50.71910 3S -6.76181 -6.57830 3P* -4.37397 -4.19396 3P -4.26038 -4.08133 3D* -0.49046 -0.33057 3D -0.47964 -0.32029 4S -0.38866 -0.32779 12 350 12 1.16E-04 1.968783E+00 -6.905268E-01 -6.904466E-01 8.53E-04 -6.96E-05 8.366810E-01 8.367506E-01 1S -512.94533 -512.94317 2S -59.91022 -59.82243 2P* -51.70312 -51.63624 2P -50.78871 -50.72010 3S -6.76204 -6.57868 3P* -4.37421 -4.19432 3P -4.26062 -4.08169 3D* -0.49066 -0.33085 3D -0.47985 -0.32057 4S -0.38869 -0.32786 13 350 13 6.10E-05 1.685924E+00 -9.923666E-01 -9.924271E-01 4.12E-04 3.97E-05 8.490405E-01 8.490008E-01 1S -512.94506 -512.94291 2S -59.90991 -59.82220 2P* -51.70276 -51.63594 2P -50.78835 -50.71980 3S -6.76185 -6.57848 3P* -4.37402 -4.19413 3P -4.26043 -4.08149 3D* -0.49054 -0.33071 3D -0.47972 -0.32044 4S -0.38866 -0.32784 14 350 14 3.06E-05 2.755145E+00 -3.633672E-01 -3.633561E-01 1.36E-04 -1.29E-05 7.860457E-01 7.860585E-01 1S -512.94524 -512.94309 2S -59.91006 -59.82236 2P* -51.70288 -51.63608 2P -50.78848 -50.71994 3S -6.76190 -6.57853 3P* -4.37407 -4.19417 3P -4.26048 -4.08154 3D* -0.49059 -0.33076 3D -0.47977 -0.32048 4S -0.38867 -0.32784 15 350 15 1.52E-05 2.755145E+00 -3.633630E-01 -3.633575E-01 4.74E-05 5.49E-06 8.594513E-01 8.594458E-01 1S -512.94526 -512.94311 2S -59.91006 -59.82237 2P* -51.70287 -51.63608 2P -50.78847 -50.71994 3S -6.76187 -6.57850 3P* -4.37405 -4.19414 3P -4.26046 -4.08151 3D* -0.49058 -0.33074 3D -0.47976 -0.32046 4S -0.38866 -0.32784 16 350 16 1.02E-05 2.484494E+00 -4.499883E-01 -4.499837E-01 2.48E-05 -5.75E-06 7.580502E-01 7.580559E-01 1S -512.94531 -512.94315 2S -59.91010 -59.82240 2P* -51.70290 -51.63610 2P -50.78849 -50.71996 3S -6.76188 -6.57849 3P* -4.37406 -4.19414 3P -4.26047 -4.08151 3D* -0.49059 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 17 350 17 7.75E-06 1.685924E+00 -9.924029E-01 -9.924106E-01 3.53E-05 4.04E-06 8.490045E-01 8.490004E-01 1S -512.94532 -512.94316 2S -59.91009 -59.82240 2P* -51.70288 -51.63609 2P -50.78848 -50.71995 3S -6.76187 -6.57848 3P* -4.37405 -4.19412 3P -4.26046 -4.08149 3D* -0.49058 -0.33073 3D -0.47976 -0.32045 4S -0.38866 -0.32784 18 350 18 3.11E-06 1.968783E+00 -6.904770E-01 -6.904749E-01 2.32E-05 -1.95E-06 8.226661E-01 8.226680E-01 1S -512.94535 -512.94320 2S -59.91011 -59.82242 2P* -51.70290 -51.63611 2P -50.78850 -50.71997 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 19 350 19 2.09E-06 1.664273E+00 -1.023432E+00 -1.023434E+00 4.21E-06 4.81E-07 8.594430E-01 8.594425E-01 1S -512.94536 -512.94320 2S -59.91011 -59.82242 2P* -51.70290 -51.63611 2P -50.78850 -50.71997 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 20 350 20 1.01E-06 1.968783E+00 -6.904758E-01 -6.904751E-01 2.72E-06 -3.38E-07 7.404366E-01 7.404369E-01 1S -512.94537 -512.94322 2S -59.91012 -59.82243 2P* -51.70290 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 21 350 21 6.49E-07 1.642901E+00 -1.055496E+00 -1.055496E+00 1.36E-06 1.68E-07 8.991884E-01 8.991882E-01 1S -512.94537 -512.94322 2S -59.91012 -59.82243 2P* -51.70290 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 22 350 22 4.34E-07 2.516815E+00 -4.025799E-01 -4.025797E-01 2.69E-06 2.09E-07 1.811040E-01 1.811038E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63613 2P -50.78850 -50.71999 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 23 350 23 2.12E-07 1.173991E+00 -2.374581E+00 -2.374582E+00 1.07E-06 7.99E-08 8.911503E-01 8.911502E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 24 350 24 1.40E-07 2.516815E+00 -4.025798E-01 -4.025797E-01 5.08E-07 -4.82E-08 8.561731E-01 8.561732E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 25 350 25 7.18E-08 2.516815E+00 -4.025798E-01 -4.025797E-01 9.95E-08 1.28E-08 9.034143E-01 9.034143E-01 1S -512.94538 -512.94323 2S -59.91012 -59.82244 2P* -51.70291 -51.63612 2P -50.78850 -50.71998 3S -6.76187 -6.57848 3P* -4.37405 -4.19413 3P -4.26046 -4.08150 3D* -0.49058 -0.33074 3D -0.47977 -0.32046 4S -0.38866 -0.32784 Fe RHFS FOR SPIN 1 R-MT= 2.39000 R*V= -2.33320 V= -0.97623 FOR SPIN 2 R-MT= 2.39000 R*V= -2.14754 V= -0.89855 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1294538E+02 5.4641680E-05 4.6103640E-03 5.8552152E-02 2.5933099E+01 1S 1.000 -5.1294323E+02 5.4638706E-05 4.6102914E-03 5.8551820E-02 2.5933163E+01 2S 1.000 -5.9910118E+01 1.2488337E-02 8.4538532E-02 2.6746594E-01 5.5649712E+00 2S 1.000 -5.9822437E+01 1.2440565E-02 8.4390990E-02 2.6724420E-01 5.5699250E+00 2P* 1.000 -5.1702905E+01 9.2556628E-03 6.7322713E-02 2.3382474E-01 5.5193043E+00 2P* 1.000 -5.1636124E+01 9.2086479E-03 6.7169509E-02 2.3358090E-01 5.5238120E+00 2P 2.000 -5.0788502E+01 9.6667884E-03 6.8955446E-02 2.3687648E-01 5.4208252E+00 4.6809089E+02 2P 2.000 -5.0719985E+01 9.6170505E-03 6.8795939E-02 2.3662497E-01 5.4253400E+00 4.6893426E+02 3S 1.000 -6.7618680E+00 9.5952323E-01 7.6577837E-01 8.1368513E-01 1.7482419E+00 3S 1.000 -6.5784823E+00 9.7010798E-01 7.6916576E-01 8.1534373E-01 1.7438644E+00 3P* 1.000 -4.3740484E+00 1.3336873E+00 8.6508070E-01 8.5511050E-01 1.6196032E+00 3P* 1.000 -4.1941287E+00 1.3603190E+00 8.7174319E-01 8.5805606E-01 1.6138842E+00 3P 2.000 -4.2604581E+00 1.3970623E+00 8.8500260E-01 8.6488624E-01 1.5963755E+00 5.8503113E+01 3P 2.000 -4.0814960E+00 1.4259068E+00 8.9204995E-01 8.6796715E-01 1.5905624E+00 5.8006066E+01 3D* 2.000 -4.9058256E-01 1.1331502E+01 1.8925816E+00 1.1738615E+00 1.1878319E+00 4.8141445E+00 3D* 2.000 -3.3073761E-01 1.7054933E+01 2.1849556E+00 1.2409120E+00 1.1526618E+00 4.5815643E+00 3D 2.500 -4.7976695E-01 1.1729735E+01 1.9214919E+00 1.1820105E+00 1.1808623E+00 4.7175280E+00 3D 0.000 -3.2046023E-01 1.7876674E+01 2.2286663E+00 1.2517741E+00 1.1448401E+00 4.4828186E+00 4S 1.000 -3.8865878E-01 1.9339020E+02 1.0537906E+01 3.0070910E+00 4.3387242E-01 4S 0.500 -3.2783550E-01 2.4458619E+02 1.1716058E+01 3.1613529E+00 4.1252255E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002684 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5309697811480 TOTAL CHARGE FOR SPIN 2 : 11.5000000002681 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9735804498789 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 12.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 11.999113 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000887 TOTAL ENERGY (RYD): -2540.606905 SUM OF EI:-1.4939642E+03 NUC:-6.0896860E+03 COUL:-3.9271774E+03 V-XC SPIN 1:-7.4500232E+01 E-XC SPIN 1:-5.6381099E+01 V-XC SPIN 2:-6.7011477E+01 E-XC SPIN 2:-5.0518994E+01 Fe RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 As RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0033/33 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.7225000E+02 1S 1.000 -2.7225000E+02 2S 1.000 -6.8062500E+01 2S 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 3S 1.000 -3.0250000E+01 3S 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3D* 2.000 -3.0250000E+01 N 3D* 2.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 4S 1.000 -1.7015625E+01 N 4S 1.000 -1.7015625E+01 N 4P* 1.000 -1.7015625E+01 N 4P* 0.000 -1.7015625E+01 N 4P 2.000 -1.7015625E+01 N 4P 0.000 -1.7015625E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 5 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 939 RADIAL MESH POINTS REACH UP TO 15.9476318698759 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.39E+00 1.988854E+00 -1.221246E+00 -5.120206E-01 9.59E-01 -1.00E+00 0.000000E+00 1.001414E+00 1S -850.95496 -850.95496 2S -111.34497 -111.34497 2P* -99.78033 -99.78033 2P -97.19066 -97.19066 3S -17.60431 -17.60431 3P* -13.72131 -13.72131 3P -13.33634 -13.33634 3D* -6.68142 -6.68142 3D -6.62083 -6.62083 4S -2.35475 -2.35475 4P* -1.43111 -1.43111 4P -1.38758 -1.38758 2 350 2 7.40E-01 2.259794E+00 -7.747931E-01 -4.452248E-01 4.08E-01 1.28E-01 6.635187E-01 5.359998E-01 1S -852.30977 -852.30359 2S -109.35011 -109.34542 2P* -97.79125 -97.78501 2P -95.17476 -95.16860 3S -15.63850 -15.62984 3P* -11.76284 -11.75313 3P -11.39230 -11.38242 3D* -4.72657 -4.71394 3D -4.67114 -4.65839 4S -1.71016 -1.65109 4P* -0.90702 -0.85283 4P -0.87566 -0.82208 3 350 3 7.96E-02 2.567643E+00 -4.211367E-01 -3.900812E-01 5.79E-01 1.17E-01 6.439747E-01 5.271815E-01 1S -856.83149 -856.82197 2S -108.78033 -108.77342 2P* -97.05145 -97.04212 2P -94.40315 -94.39395 3S -14.22173 -14.20920 3P* -10.32885 -10.31474 3P -9.95984 -9.94552 3D* -3.33580 -3.31513 3D -3.28199 -3.26103 4S -1.19056 -1.05435 4P* -0.49884 -0.36727 4P -0.47690 -0.34629 4 350 4 5.33E-03 3.070342E+00 -3.286842E-01 -3.269411E-01 1.56E-01 1.85E-02 5.359958E-01 5.175116E-01 1S -858.94704 -858.93743 2S -108.83845 -108.83192 2P* -97.15682 -97.14763 2P -94.48887 -94.47983 3S -13.94773 -13.93571 3P* -10.06188 -10.04813 3P -9.69222 -9.67821 3D* -3.06862 -3.04715 3D -3.01522 -2.99341 4S -1.12768 -0.98109 4P* -0.45291 -0.31196 4P -0.43200 -0.29217 5 350 5 3.52E-03 3.070342E+00 -3.277514E-01 -3.266010E-01 1.07E-02 -3.81E-03 3.989040E-01 4.027152E-01 1S -859.65629 -859.64684 2S -108.94133 -108.93528 2P* -97.42457 -97.41575 2P -94.74208 -94.73342 3S -13.91855 -13.90680 3P* -10.05194 -10.03843 3P -9.68117 -9.66736 3D* -3.03669 -3.01519 3D -2.98324 -2.96140 4S -1.12645 -0.97979 4P* -0.45292 -0.31221 4P -0.43190 -0.29234 6 350 6 1.10E-03 2.667930E+00 -4.466242E-01 -4.461335E-01 6.00E-03 -1.28E-03 3.644669E-01 3.657460E-01 1S -859.58734 -859.57787 2S -108.99232 -108.98705 2P* -97.47084 -97.46263 2P -94.78889 -94.78086 3S -13.89926 -13.88765 3P* -10.03019 -10.01677 3P -9.66020 -9.64645 3D* -3.01892 -2.99741 3D -2.96549 -2.94362 4S -1.12573 -0.97888 4P* -0.45188 -0.31146 4P -0.43085 -0.29161 7 350 7 1.03E-03 2.535059E+00 -4.136307E-01 -4.132071E-01 2.22E-03 -6.92E-04 8.810886E-01 8.817808E-01 1S -859.58506 -859.57558 2S -109.04222 -109.03699 2P* -97.52519 -97.51702 2P -94.84307 -94.83508 3S -13.90787 -13.89620 3P* -10.03778 -10.02429 3P -9.66779 -9.65397 3D* -3.02561 -3.00405 3D -2.97208 -2.95016 4S -1.12692 -0.98003 4P* -0.45249 -0.31204 4P -0.43144 -0.29217 8 350 8 3.19E-04 2.667930E+00 -4.457823E-01 -4.459247E-01 1.73E-03 3.06E-04 5.182565E-01 5.179505E-01 1S -859.56542 -859.55594 2S -109.02679 -109.02157 2P* -97.50893 -97.50077 2P -94.82696 -94.81898 3S -13.90375 -13.89206 3P* -10.03397 -10.02046 3P -9.66403 -9.65019 3D* -3.02227 -3.00066 3D -2.96878 -2.94680 4S -1.12622 -0.97923 4P* -0.45199 -0.31151 4P -0.43094 -0.29166 9 350 9 1.64E-04 2.535059E+00 -4.134364E-01 -4.133684E-01 1.31E-04 -2.75E-05 6.757103E-01 6.757378E-01 1S -859.55834 -859.54886 2S -109.02679 -109.02159 2P* -97.50908 -97.50093 2P -94.82715 -94.81918 3S -13.90396 -13.89227 3P* -10.03422 -10.02071 3P -9.66429 -9.65044 3D* -3.02260 -3.00098 3D -2.96911 -2.94712 4S -1.12623 -0.97919 4P* -0.45197 -0.31148 4P -0.43093 -0.29163 10 350 10 3.16E-05 1.520984E+00 -1.522828E+00 -1.522876E+00 3.77E-04 4.45E-05 6.374504E-01 6.374059E-01 1S -859.55027 -859.54080 2S -109.02633 -109.02116 2P* -97.50856 -97.50043 2P -94.82668 -94.81873 3S -13.90394 -13.89224 3P* -10.03423 -10.02071 3P -9.66430 -9.65045 3D* -3.02274 -3.00111 3D -2.96925 -2.94725 4S -1.12616 -0.97906 4P* -0.45189 -0.31136 4P -0.43084 -0.29152 11 350 11 7.34E-06 6.716504E-01 -9.084923E+00 -9.084990E+00 3.78E-05 1.01E-05 1.152393E+00 1.152381E+00 1S -859.55065 -859.54117 2S -109.02632 -109.02116 2P* -97.50858 -97.50045 2P -94.82669 -94.81875 3S -13.90387 -13.89218 3P* -10.03417 -10.02065 3P -9.66425 -9.65039 3D* -3.02270 -3.00106 3D -2.96921 -2.94720 4S -1.12618 -0.97906 4P* -0.45191 -0.31137 4P -0.43086 -0.29152 12 350 12 7.64E-06 1.023718E+00 -3.592829E+00 -3.592802E+00 2.60E-05 -6.59E-06 9.950832E-01 9.950898E-01 1S -859.55090 -859.54143 2S -109.02650 -109.02134 2P* -97.50874 -97.50062 2P -94.82686 -94.81892 3S -13.90394 -13.89225 3P* -10.03425 -10.02073 3P -9.66433 -9.65046 3D* -3.02278 -3.00114 3D -2.96929 -2.94727 4S -1.12619 -0.97906 4P* -0.45191 -0.31137 4P -0.43086 -0.29152 13 350 13 3.04E-06 2.667930E+00 -4.459191E-01 -4.459205E-01 1.18E-05 2.81E-06 5.264913E-01 5.264884E-01 1S -859.55082 -859.54135 2S -109.02644 -109.02129 2P* -97.50869 -97.50057 2P -94.82681 -94.81887 3S -13.90391 -13.89222 3P* -10.03422 -10.02070 3P -9.66430 -9.65044 3D* -3.02275 -3.00111 3D -2.96925 -2.94724 4S -1.12618 -0.97906 4P* -0.45191 -0.31137 4P -0.43086 -0.29152 14 350 14 1.77E-06 2.667930E+00 -4.459198E-01 -4.459206E-01 4.01E-07 2.76E-07 5.847094E-01 5.847092E-01 1S -859.55082 -859.54135 2S -109.02645 -109.02129 2P* -97.50870 -97.50058 2P -94.82682 -94.81888 3S -13.90391 -13.89222 3P* -10.03422 -10.02070 3P -9.66430 -9.65044 3D* -3.02275 -3.00111 3D -2.96926 -2.94724 4S -1.12618 -0.97906 4P* -0.45191 -0.31137 4P -0.43086 -0.29152 As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.14085 V= -1.48153 FOR SPIN 2 R-MT= 2.12000 R*V= -2.72858 V= -1.28707 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.5955082E+02 2.0083689E-05 2.7933850E-03 4.5556196E-02 3.3423232E+01 1S 1.000 -8.5954135E+02 2.0083384E-05 2.7933573E-03 4.5555958E-02 3.3423398E+01 2S 1.000 -1.0902645E+02 4.0925531E-03 4.8583680E-02 2.0284158E-01 7.4035302E+00 2S 1.000 -1.0902129E+02 4.0922525E-03 4.8582590E-02 2.0284020E-01 7.4034723E+00 2P* 1.000 -9.7508702E+01 2.8463306E-03 3.7525613E-02 1.7479770E-01 7.3750594E+00 2P* 1.000 -9.7500579E+01 2.8463386E-03 3.7526374E-02 1.7480036E-01 7.3748950E+00 2P 2.000 -9.4826820E+01 3.0515307E-03 3.9002244E-02 1.7850190E-01 7.1606360E+00 1.0627312E+03 2P 2.000 -9.4818880E+01 3.0515132E-03 3.9002871E-02 1.7850427E-01 7.1604863E+00 1.0626649E+03 3S 1.000 -1.3903915E+01 2.7689931E-01 4.1465529E-01 5.9951747E-01 2.3918645E+00 3S 1.000 -1.3892221E+01 2.7580717E-01 4.1417277E-01 5.9925650E-01 2.3924201E+00 3P* 1.000 -1.0034218E+01 3.3415900E-01 4.3940207E-01 6.1100662E-01 2.2701710E+00 3P* 1.000 -1.0020697E+01 3.3163616E-01 4.3837929E-01 6.1046118E-01 2.2713962E+00 3P 2.000 -9.6642975E+00 3.5836721E-01 4.5497924E-01 6.2182181E-01 2.2179420E+00 1.4774301E+02 3P 2.000 -9.6504367E+00 3.5538652E-01 4.5379144E-01 6.2119295E-01 2.2193260E+00 1.4788932E+02 3D* 2.000 -3.0227496E+00 8.0832893E-01 5.8364032E-01 6.7830778E-01 1.9128168E+00 1.7257015E+01 3D* 2.000 -3.0011054E+00 7.7021068E-01 5.7386908E-01 6.7384019E-01 1.9199567E+00 1.7368487E+01 3D 3.000 -2.9692554E+00 8.3322831E-01 5.9221407E-01 6.8319643E-01 1.8987365E+00 1.6734345E+01 3D 3.000 -2.9472443E+00 7.9299751E-01 5.8201200E-01 6.7855586E-01 1.9060686E+00 1.6846272E+01 4S 1.000 -1.1261839E+00 3.0688562E+01 4.3038017E+00 1.9328761E+00 6.8362388E-01 4S 1.000 -9.7905613E-01 3.1962620E+01 4.3360487E+00 1.9346977E+00 6.8734213E-01 4P* 1.000 -4.5190644E-01 9.5509647E+01 7.2195331E+00 2.4729513E+00 5.3133890E-01 4P* 0.000 -3.1136800E-01 1.3173336E+02 8.1311954E+00 2.5973719E+00 5.1436574E-01 4P 2.000 -4.3085796E-01 1.0365196E+02 7.5177262E+00 2.5232918E+00 5.1982427E-01 8.4271064E+00 4P 0.000 -2.9152029E-01 1.4695741E+02 8.5691486E+00 2.6648020E+00 5.0076022E-01 7.8991854E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009459 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8572699044987 TOTAL CHARGE FOR SPIN 2 : 15.0000000009459 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6392935330297 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 18.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999216 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000784 TOTAL ENERGY (RYD): -4515.852345 SUM OF EI:-2.6311372E+03 NUC:-1.0907695E+04 COUL:-7.0334991E+03 V-XC SPIN 1:-1.0835386E+02 E-XC SPIN 1:-8.1853400E+01 V-XC SPIN 2:-1.0534071E+02 E-XC SPIN 2:-7.9458263E+01 As RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 Ba RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0056/56 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -7.8400000E+02 1S 1.000 -7.8400000E+02 2S 1.000 -1.9600000E+02 2S 1.000 -1.9600000E+02 2P* 1.000 -1.9600000E+02 2P* 1.000 -1.9600000E+02 2P 2.000 -1.9600000E+02 2P 2.000 -1.9600000E+02 3S 1.000 -8.7111111E+01 3S 1.000 -8.7111111E+01 3P* 1.000 -8.7111111E+01 3P* 1.000 -8.7111111E+01 3P 2.000 -8.7111111E+01 3P 2.000 -8.7111111E+01 3D* 2.000 -8.7111111E+01 3D* 2.000 -8.7111111E+01 3D 3.000 -8.7111111E+01 3D 3.000 -8.7111111E+01 4S 1.000 -4.9000000E+01 4S 1.000 -4.9000000E+01 4P* 1.000 -4.9000000E+01 4P* 1.000 -4.9000000E+01 4P 2.000 -4.9000000E+01 4P 2.000 -4.9000000E+01 4D* 2.000 -4.9000000E+01 4D* 2.000 -4.9000000E+01 4D 3.000 -4.9000000E+01 4D 3.000 -4.9000000E+01 5S 1.000 -3.1360000E+01 5S 1.000 -3.1360000E+01 5P* 1.000 -3.1360000E+01 5P* 1.000 -3.1360000E+01 5P 2.000 -3.1360000E+01 5P 2.000 -3.1360000E+01 6S 1.000 -2.1777778E+01 N 6S 1.000 -2.1777778E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 5 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Ba RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 3.76E-01 4.312729E+00 -3.193700E-01 -2.320918E-01 9.91E-01 -1.00E+00 0.000000E+00 1.012978E+00 1S -2718.49489 -2718.49489 2S -430.29645 -430.29645 2P* -405.69571 -405.69571 2P -377.97228 -377.97228 3S -90.05276 -90.05276 3P* -79.74534 -79.74534 3P -74.32055 -74.32055 3D* -56.26179 -56.26179 3D -55.09362 -55.09362 4S -17.18903 -17.18903 4P* -13.45134 -13.45134 4P -12.37772 -12.37772 4D* -6.27669 -6.27669 4D -6.09977 -6.09977 5S -2.51065 -2.51065 5P* -1.55932 -1.55932 5P -1.41672 -1.41672 6S -0.40575 -0.40575 2 350 2 2.73E-01 4.202187E+00 -3.064274E-01 -2.406806E-01 1.02E-01 -2.71E-02 5.105294E-01 5.375822E-01 1S -2723.57612 -2723.57612 2S -431.23492 -431.23492 2P* -406.56597 -406.56597 2P -378.74637 -378.74637 3S -90.74823 -90.74823 3P* -80.39758 -80.39758 3P -74.97219 -74.97219 3D* -56.80736 -56.80736 3D -55.64185 -55.64185 4S -17.61535 -17.61535 4P* -13.85075 -13.85075 4P -12.74907 -12.74907 4D* -6.59185 -6.59185 4D -6.40730 -6.40730 5S -2.56486 -2.56486 5P* -1.58818 -1.58818 5P -1.43743 -1.43743 6S -0.36437 -0.36437 3 350 3 7.03E-02 2.404500E+00 -8.905542E-01 -8.320268E-01 3.26E-01 -2.25E-02 6.111421E-01 6.336043E-01 1S -2732.19561 -2732.19561 2S -432.15385 -432.15385 2P* -407.14435 -407.14435 2P -379.18089 -379.18089 3S -91.18836 -91.18836 3P* -80.74217 -80.74217 3P -75.30954 -75.30954 3D* -57.01838 -57.01838 3D -55.85675 -55.85675 4S -17.85684 -17.85684 4P* -14.06042 -14.06042 4P -12.93497 -12.93497 4D* -6.73706 -6.73706 4D -6.54710 -6.54710 5S -2.55805 -2.55805 5P* -1.55767 -1.55767 5P -1.39884 -1.39884 6S -0.24573 -0.24573 4 350 4 2.20E-02 2.004876E+00 -1.323074E+00 -1.294612E+00 3.68E-02 1.06E-02 3.739553E-01 3.633453E-01 1S -2733.22636 -2733.22636 2S -432.10486 -432.10486 2P* -407.13238 -407.13238 2P -379.13575 -379.13575 3S -91.18278 -91.18278 3P* -80.72738 -80.72738 3P -75.30097 -75.30097 3D* -56.95027 -56.95027 3D -55.79141 -55.79141 4S -17.85776 -17.85776 4P* -14.05725 -14.05725 4P -12.92558 -12.92558 4D* -6.71584 -6.71584 4D -6.52435 -6.52435 5S -2.50695 -2.50695 5P* -1.50613 -1.50613 5P -1.34736 -1.34736 6S -0.24126 -0.24126 5 350 5 1.41E-02 3.241214E+00 -4.119583E-01 -4.178508E-01 1.52E-02 6.04E-03 7.374830E-01 7.314439E-01 1S -2733.36734 -2733.36734 2S -431.88723 -431.88723 2P* -406.99896 -406.99896 2P -378.97935 -378.97935 3S -91.10880 -91.10880 3P* -80.64449 -80.64449 3P -75.23185 -75.23185 3D* -56.80479 -56.80479 3D -55.64997 -55.64997 4S -17.83248 -17.83248 4P* -14.02941 -14.02941 4P -12.89319 -12.89319 4D* -6.67364 -6.67364 4D -6.48094 -6.48094 5S -2.47551 -2.47551 5P* -1.48324 -1.48324 5P -1.32752 -1.32752 6S -0.24181 -0.24181 6 350 6 6.49E-03 3.241214E+00 -4.141680E-01 -4.168745E-01 1.76E-02 2.10E-03 1.881928E-01 1.860898E-01 1S -2733.47823 -2733.47823 2S -431.96133 -431.96133 2P* -407.08197 -407.08197 2P -379.06014 -379.06014 3S -91.15801 -91.15801 3P* -80.69705 -80.69705 3P -75.28346 -75.28346 3D* -56.86005 -56.86005 3D -55.70488 -55.70488 4S -17.86289 -17.86289 4P* -14.05933 -14.05933 4P -12.92067 -12.92067 4D* -6.69897 -6.69897 4D -6.50565 -6.50565 5S -2.48302 -2.48302 5P* -1.49004 -1.49004 5P -1.33400 -1.33400 6S -0.24607 -0.24607 7 350 7 2.24E-03 3.037496E+00 -4.824544E-01 -4.835383E-01 1.04E-03 -1.13E-03 4.467465E-01 4.478815E-01 1S -2733.44799 -2733.44799 2S -431.95173 -431.95173 2P* -407.06906 -407.06906 2P -379.04811 -379.04811 3S -91.14545 -91.14545 3P* -80.68358 -80.68358 3P -75.27006 -75.27006 3D* -56.84725 -56.84725 3D -55.69204 -55.69204 4S -17.85622 -17.85622 4P* -14.05280 -14.05280 4P -12.91497 -12.91497 4D* -6.69391 -6.69391 4D -6.50077 -6.50077 5S -2.48174 -2.48174 5P* -1.48961 -1.48961 5P -1.33391 -1.33391 6S -0.24633 -0.24633 8 350 8 9.09E-04 4.257099E+00 -2.373972E-01 -2.371817E-01 5.35E-04 -9.44E-04 4.314584E-01 4.324021E-01 1S -2733.44416 -2733.44416 2S -431.95433 -431.95433 2P* -407.07119 -407.07119 2P -379.05039 -379.05039 3S -91.14513 -91.14513 3P* -80.68297 -80.68297 3P -75.26948 -75.26948 3D* -56.84679 -56.84679 3D -55.69154 -55.69154 4S -17.85681 -17.85681 4P* -14.05335 -14.05335 4P -12.91568 -12.91568 4D* -6.69459 -6.69459 4D -6.50147 -6.50147 5S -2.48204 -2.48204 5P* -1.49020 -1.49020 5P -1.33463 -1.33463 6S -0.24633 -0.24633 9 350 9 2.33E-04 3.887273E+00 -2.833480E-01 -2.832820E-01 1.24E-03 -1.31E-04 6.827581E-01 6.828890E-01 1S -2733.44680 -2733.44680 2S -431.96026 -431.96026 2P* -407.07782 -407.07782 2P -379.05685 -379.05685 3S -91.14709 -91.14709 3P* -80.68457 -80.68457 3P -75.27119 -75.27119 3D* -56.84802 -56.84802 3D -55.69275 -55.69275 4S -17.85922 -17.85922 4P* -14.05566 -14.05566 4P -12.91809 -12.91809 4D* -6.69672 -6.69672 4D -6.50359 -6.50359 5S -2.48179 -2.48179 5P* -1.48982 -1.48982 5P -1.33423 -1.33423 6S -0.24602 -0.24602 10 350 10 8.46E-05 3.117400E+00 -4.550942E-01 -4.551328E-01 2.79E-04 7.70E-05 3.953130E-01 3.952360E-01 1S -2733.44355 -2733.44355 2S -431.95914 -431.95914 2P* -407.07623 -407.07623 2P -379.05539 -379.05539 3S -91.14611 -91.14611 3P* -80.68359 -80.68359 3P -75.27020 -75.27020 3D* -56.84724 -56.84724 3D -55.69197 -55.69197 4S -17.85840 -17.85840 4P* -14.05486 -14.05486 4P -12.91730 -12.91730 4D* -6.69602 -6.69602 4D -6.50290 -6.50290 5S -2.48149 -2.48149 5P* -1.48954 -1.48954 5P -1.33396 -1.33396 6S -0.24595 -0.24595 11 350 11 4.38E-05 2.404500E+00 -8.436303E-01 -8.436673E-01 7.53E-05 -9.84E-06 4.564590E-01 4.564688E-01 1S -2733.44423 -2733.44423 2S -431.95941 -431.95941 2P* -407.07658 -407.07658 2P -379.05572 -379.05572 3S -91.14612 -91.14612 3P* -80.68360 -80.68360 3P -75.27021 -75.27021 3D* -56.84726 -56.84726 3D -55.69198 -55.69198 4S -17.85838 -17.85838 4P* -14.05484 -14.05484 4P -12.91730 -12.91730 4D* -6.69602 -6.69602 4D -6.50289 -6.50289 5S -2.48151 -2.48151 5P* -1.48958 -1.48958 5P -1.33400 -1.33400 6S -0.24597 -0.24597 12 350 12 6.07E-06 4.257099E+00 -2.371848E-01 -2.371863E-01 5.28E-05 6.45E-06 7.622689E-01 7.622624E-01 1S -2733.44464 -2733.44464 2S -431.95981 -431.95981 2P* -407.07697 -407.07697 2P -379.05611 -379.05611 3S -91.14620 -91.14620 3P* -80.68369 -80.68369 3P -75.27028 -75.27028 3D* -56.84738 -56.84738 3D -55.69210 -55.69210 4S -17.85840 -17.85840 4P* -14.05487 -14.05487 4P -12.91733 -12.91733 4D* -6.69605 -6.69605 4D -6.50293 -6.50293 5S -2.48154 -2.48154 5P* -1.48962 -1.48962 5P -1.33404 -1.33404 6S -0.24598 -0.24598 13 350 13 2.87E-06 4.257099E+00 -2.371859E-01 -2.371866E-01 2.87E-06 1.39E-06 4.050628E-01 4.050614E-01 1S -2733.44460 -2733.44460 2S -431.95979 -431.95979 2P* -407.07694 -407.07694 2P -379.05608 -379.05608 3S -91.14619 -91.14619 3P* -80.68367 -80.68367 3P -75.27027 -75.27027 3D* -56.84737 -56.84737 3D -55.69208 -55.69208 4S -17.85840 -17.85840 4P* -14.05487 -14.05487 4P -12.91734 -12.91734 4D* -6.69605 -6.69605 4D -6.50294 -6.50294 5S -2.48154 -2.48154 5P* -1.48961 -1.48961 5P -1.33404 -1.33404 6S -0.24598 -0.24598 14 350 14 4.35E-07 3.887273E+00 -2.833011E-01 -2.833009E-01 4.35E-06 -5.22E-07 5.109642E-01 5.109647E-01 1S -2733.44460 -2733.44460 2S -431.95981 -431.95981 2P* -407.07696 -407.07696 2P -379.05610 -379.05610 3S -91.14620 -91.14620 3P* -80.68369 -80.68369 3P -75.27028 -75.27028 3D* -56.84738 -56.84738 3D -55.69210 -55.69210 4S -17.85841 -17.85841 4P* -14.05488 -14.05488 4P -12.91735 -12.91735 4D* -6.69606 -6.69606 4D -6.50295 -6.50295 5S -2.48154 -2.48154 5P* -1.48961 -1.48961 5P -1.33404 -1.33404 6S -0.24599 -0.24599 15 350 15 3.39E-07 2.404500E+00 -8.436650E-01 -8.436653E-01 3.58E-07 1.34E-07 5.932324E-01 5.932322E-01 1S -2733.44460 -2733.44460 2S -431.95981 -431.95981 2P* -407.07696 -407.07696 2P -379.05610 -379.05610 3S -91.14620 -91.14620 3P* -80.68369 -80.68369 3P -75.27028 -75.27028 3D* -56.84738 -56.84738 3D -55.69210 -55.69210 4S -17.85841 -17.85841 4P* -14.05488 -14.05488 4P -12.91734 -12.91734 4D* -6.69606 -6.69606 4D -6.50294 -6.50294 5S -2.48154 -2.48154 5P* -1.48961 -1.48961 5P -1.33404 -1.33404 6S -0.24599 -0.24599 Ba RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -3.84174 V= -1.53670 FOR SPIN 2 R-MT= 2.50000 R*V= -3.84174 V= -1.53670 Ba RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.7334446E+03 2.0797764E-06 8.8970868E-04 2.5598649E-02 6.0654610E+01 1S 1.000 -2.7334446E+03 2.0797764E-06 8.8970868E-04 2.5598649E-02 6.0654610E+01 2S 1.000 -4.3195981E+02 3.4668488E-04 1.4169317E-02 1.0937494E-01 1.4240353E+01 2S 1.000 -4.3195981E+02 3.4668488E-04 1.4169317E-02 1.0937494E-01 1.4240353E+01 2P* 1.000 -4.0707696E+02 2.1914937E-04 1.0417516E-02 9.1966822E-02 1.4229245E+01 2P* 1.000 -4.0707696E+02 2.1914937E-04 1.0417516E-02 9.1966822E-02 1.4229245E+01 2P 2.000 -3.7905610E+02 2.6891602E-04 1.1688773E-02 9.7961095E-02 1.2985345E+01 6.2893130E+03 2P 2.000 -3.7905610E+02 2.6891602E-04 1.1688773E-02 9.7961095E-02 1.2985345E+01 6.2893130E+03 3S 1.000 -9.1146203E+01 1.4463671E-02 9.7595990E-02 2.9204728E-01 5.1129928E+00 3S 1.000 -9.1146203E+01 1.4463671E-02 9.7595990E-02 2.9204728E-01 5.1129928E+00 3P* 1.000 -8.0683687E+01 1.3568724E-02 9.2311322E-02 2.8181538E-01 5.0287108E+00 3P* 1.000 -8.0683687E+01 1.3568724E-02 9.2311322E-02 2.8181538E-01 5.0287108E+00 3P 2.000 -7.5270281E+01 1.5861218E-02 1.0007893E-01 2.9376442E-01 4.7192613E+00 1.2448861E+03 3P 2.000 -7.5270281E+01 1.5861218E-02 1.0007893E-01 2.9376442E-01 4.7192613E+00 1.2448861E+03 3D* 2.000 -5.6847384E+01 1.2412504E-02 8.2719049E-02 2.6453586E-01 4.5830828E+00 2.0244212E+02 3D* 2.000 -5.6847384E+01 1.2412504E-02 8.2719049E-02 2.6453586E-01 4.5830828E+00 2.0244212E+02 3D 3.000 -5.5692100E+01 1.3032101E-02 8.4937886E-02 2.6828819E-01 4.5041850E+00 1.8538402E+02 3D 3.000 -5.5692100E+01 1.3032101E-02 8.4937886E-02 2.6828819E-01 4.5041850E+00 1.8538402E+02 4S 1.000 -1.7858411E+01 3.8530035E-01 5.1344930E-01 6.7423246E-01 2.1053169E+00 4S 1.000 -1.7858411E+01 3.8530035E-01 5.1344930E-01 6.7423246E-01 2.1053169E+00 4P* 1.000 -1.4054877E+01 4.6070568E-01 5.5327725E-01 6.9708036E-01 2.0004721E+00 4P* 1.000 -1.4054877E+01 4.6070568E-01 5.5327725E-01 6.9708036E-01 2.0004721E+00 4P 2.000 -1.2917343E+01 5.3783993E-01 5.9780362E-01 7.2474840E-01 1.8982169E+00 2.6212060E+02 4P 2.000 -1.2917343E+01 5.3783993E-01 5.9780362E-01 7.2474840E-01 1.8982169E+00 2.6212060E+02 4D* 2.000 -6.6960626E+00 8.9162870E-01 7.3540152E-01 7.9528755E-01 1.6713143E+00 3.4524762E+01 4D* 2.000 -6.6960626E+00 8.9162870E-01 7.3540152E-01 7.9528755E-01 1.6713143E+00 3.4524762E+01 4D 3.000 -6.5029430E+00 9.3788999E-01 7.5409991E-01 8.0539788E-01 1.6460498E+00 3.1317707E+01 4D 3.000 -6.5029430E+00 9.3788999E-01 7.5409991E-01 8.0539788E-01 1.6460498E+00 3.1317707E+01 5S 1.000 -2.4815421E+00 1.3496665E+01 3.0128938E+00 1.6360446E+00 8.1149209E-01 5S 1.000 -2.4815421E+00 1.3496665E+01 3.0128938E+00 1.6360446E+00 8.1149209E-01 5P* 1.000 -1.4896136E+00 2.4231003E+01 3.9404917E+00 1.8619431E+00 7.0669253E-01 5P* 1.000 -1.4896136E+00 2.4231003E+01 3.9404917E+00 1.8619431E+00 7.0669253E-01 5P 2.000 -1.3340377E+00 2.9365906E+01 4.3276258E+00 1.9505264E+00 6.7025626E-01 3.5494096E+01 5P 2.000 -1.3340377E+00 2.9365906E+01 4.3276258E+00 1.9505264E+00 6.7025626E-01 3.5494096E+01 6S 1.000 -2.4598556E-01 9.8362879E+02 2.5234297E+01 4.7224103E+00 2.6655331E-01 6S 1.000 -2.4598556E-01 9.8362879E+02 2.5234297E+01 4.7224103E+00 2.6655331E-01 TOTAL CHARGE FOR SPIN 1 : 28.0000000212338 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 26.4447007933725 TOTAL CHARGE FOR SPIN 2 : 28.0000000212338 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 26.4447007933725 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 46.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 45.997724 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002276 TOTAL ENERGY (RYD): -16266.133696 SUM OF EI:-1.0062538E+04 NUC:-3.9572223E+04 COUL:-2.6914400E+04 V-XC SPIN 1:-2.5452924E+02 E-XC SPIN 1:-1.9187108E+02 V-XC SPIN 2:-2.5452924E+02 E-XC SPIN 2:-1.9187108E+02 Ba RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000