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 1.500 -1.8777778E+01 N 3D 1.500 -1.8777778E+01 N 4S 0.500 -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= 13 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 1.44E+00 1.845573E+00 -1.326521E+00 -5.444274E-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 7.68E-01 2.073248E+00 -8.651932E-01 -4.894561E-01 4.70E-01 9.50E-02 6.028293E-01 5.078783E-01 1S -507.40996 -507.40996 2S -59.41258 -59.41258 2P* -51.25419 -51.25419 2P -50.36145 -50.36145 3S -7.30545 -7.30545 3P* -4.93095 -4.93095 3P -4.82388 -4.82388 3D* -1.04200 -1.04200 3D -1.03158 -1.03158 4S -0.70424 -0.70424 3 350 3 1.14E-01 1.994395E+00 -6.800708E-01 -6.106740E-01 6.11E-01 9.30E-02 6.052053E-01 5.122376E-01 1S -513.32008 -513.32008 2S -59.62422 -59.62422 2P* -51.20085 -51.20085 2P -50.29103 -50.29103 3S -6.72174 -6.72174 3P* -4.29855 -4.29855 3P -4.18779 -4.18779 3D* -0.41161 -0.41161 3D -0.40137 -0.40137 4S -0.33747 -0.33747 4 350 4 9.70E-02 2.650358E+00 -3.407711E-01 -3.773964E-01 5.06E-01 -4.31E-02 1.396892E-01 1.827655E-01 1S -513.71397 -513.71397 2S -59.58536 -59.58536 2P* -51.26742 -51.26742 2P -50.35126 -50.35126 3S -6.47841 -6.47841 3P* -4.06888 -4.06888 3P -3.95766 -3.95766 3D* -0.20781 -0.20781 3D -0.19829 -0.19829 4S -0.28136 -0.28136 5 350 5 2.33E-02 1.388795E+00 -1.554135E+00 -1.518750E+00 5.22E-01 -2.68E-02 8.241080E-01 8.509042E-01 1S -514.17195 -514.17195 2S -59.85349 -59.85349 2P* -51.56735 -51.56735 2P -50.64886 -50.64886 3S -6.61401 -6.61401 3P* -4.20286 -4.20286 3P -4.09045 -4.09045 3D* -0.31208 -0.31208 3D -0.30186 -0.30186 4S -0.31055 -0.31055 6 350 6 3.09E-02 2.549556E+00 -3.814876E-01 -3.936313E-01 1.74E-01 1.67E-02 8.584329E-01 8.417166E-01 1S -513.98391 -513.98391 2S -59.76079 -59.76079 2P* -51.46957 -51.46957 2P -50.55158 -50.55158 3S -6.54085 -6.54085 3P* -4.13174 -4.13174 3P -4.02018 -4.02018 3D* -0.25917 -0.25917 3D -0.24936 -0.24936 4S -0.30365 -0.30365 7 350 7 8.38E-03 1.560120E+00 -1.168812E+00 -1.159097E+00 1.42E-01 -9.37E-03 8.301324E-01 8.395070E-01 1S -514.04041 -514.04041 2S -59.85316 -59.85316 2P* -51.56200 -51.56200 2P -50.64401 -50.64401 3S -6.58746 -6.58746 3P* -4.17630 -4.17630 3P -4.06440 -4.06440 3D* -0.29485 -0.29485 3D -0.28479 -0.28479 4S -0.31283 -0.31283 8 350 8 9.59E-03 2.516815E+00 -3.953979E-01 -3.992258E-01 6.29E-02 5.56E-03 8.510771E-01 8.455150E-01 1S -513.97995 -513.97995 2S -59.82348 -59.82348 2P* -51.53075 -51.53075 2P -50.61291 -50.61291 3S -6.56270 -6.56270 3P* -4.15220 -4.15220 3P -4.04058 -4.04058 3D* -0.27679 -0.27679 3D -0.26688 -0.26688 4S -0.31008 -0.31008 9 350 9 2.94E-03 1.730074E+00 -9.116866E-01 -9.090138E-01 4.33E-02 -3.11E-03 8.339554E-01 8.370689E-01 1S -513.99638 -513.99638 2S -59.85471 -59.85471 2P* -51.56182 -51.56182 2P -50.64399 -50.64399 3S -6.57800 -6.57800 3P* -4.16677 -4.16677 3P -4.05503 -4.05503 3D* -0.28843 -0.28843 3D -0.27843 -0.27843 4S -0.31291 -0.31291 10 350 10 2.97E-03 2.484494E+00 -4.071565E-01 -4.083698E-01 2.16E-02 1.83E-03 8.486221E-01 8.467937E-01 1S -513.97486 -513.97486 2S -59.84522 -59.84522 2P* -51.55169 -51.55169 2P -50.63393 -50.63393 3S -6.56975 -6.56975 3P* -4.15871 -4.15871 3P -4.04707 -4.04707 3D* -0.28238 -0.28238 3D -0.27243 -0.27243 4S -0.31189 -0.31189 11 350 11 1.04E-03 1.845573E+00 -7.830602E-01 -7.822481E-01 1.37E-02 -1.02E-03 8.352445E-01 8.362690E-01 1S -513.97924 -513.97924 2S -59.85566 -59.85566 2P* -51.56200 -51.56200 2P -50.64424 -50.64424 3S -6.57472 -6.57472 3P* -4.16343 -4.16343 3P -4.05175 -4.05175 3D* -0.28614 -0.28614 3D -0.27616 -0.27616 4S -0.31276 -0.31276 12 350 12 9.12E-04 2.421092E+00 -4.299345E-01 -4.303271E-01 7.27E-03 5.99E-04 8.478157E-01 8.472163E-01 1S -513.97154 -513.97154 2S -59.85263 -59.85263 2P* -51.55872 -51.55872 2P -50.64098 -50.64098 3S -6.57198 -6.57198 3P* -4.16074 -4.16074 3P -4.04909 -4.04909 3D* -0.28412 -0.28412 3D -0.27415 -0.27415 4S -0.31239 -0.31239 13 350 13 3.72E-04 1.943500E+00 -6.949209E-01 -6.946625E-01 4.38E-03 -3.36E-04 8.314183E-01 8.317545E-01 1S -513.97258 -513.97258 2S -59.85611 -59.85611 2P* -51.56212 -51.56212 2P -50.64439 -50.64439 3S -6.57359 -6.57359 3P* -4.16226 -4.16226 3P -4.05060 -4.05060 3D* -0.28533 -0.28533 3D -0.27535 -0.27535 4S -0.31265 -0.31265 14 350 14 2.76E-04 2.390000E+00 -4.418018E-01 -4.419237E-01 2.45E-03 1.97E-04 8.509834E-01 8.507868E-01 1S -513.96981 -513.96981 2S -59.85515 -59.85515 2P* -51.56106 -51.56106 2P -50.64334 -50.64334 3S -6.57268 -6.57268 3P* -4.16136 -4.16136 3P -4.04971 -4.04971 3D* -0.28465 -0.28465 3D -0.27468 -0.27468 4S -0.31252 -0.31252 15 350 15 1.36E-04 2.020341E+00 -6.363589E-01 -6.362723E-01 1.40E-03 -1.10E-04 8.315588E-01 8.316692E-01 1S -513.96999 -513.96999 2S -59.85631 -59.85631 2P* -51.56218 -51.56218 2P -50.64446 -50.64446 3S -6.57319 -6.57319 3P* -4.16184 -4.16184 3P -4.05019 -4.05019 3D* -0.28504 -0.28504 3D -0.27506 -0.27506 4S -0.31259 -0.31259 16 350 16 8.17E-05 2.359308E+00 -4.539853E-01 -4.540224E-01 8.27E-04 6.46E-05 8.508967E-01 8.508320E-01 1S -513.96899 -513.96899 2S -59.85600 -59.85600 2P* -51.56183 -51.56183 2P -50.64412 -50.64412 3S -6.57289 -6.57289 3P* -4.16154 -4.16154 3P -4.04989 -4.04989 3D* -0.28481 -0.28481 3D -0.27484 -0.27484 4S -0.31254 -0.31254 17 350 17 5.05E-05 2.484494E+00 -4.075791E-01 -4.075585E-01 4.47E-04 -3.64E-05 8.316049E-01 8.316413E-01 1S -513.96898 -513.96898 2S -59.85639 -59.85639 2P* -51.56220 -51.56220 2P -50.64450 -50.64450 3S -6.57306 -6.57306 3P* -4.16170 -4.16170 3P -4.05005 -4.05005 3D* -0.28493 -0.28493 3D -0.27496 -0.27496 4S -0.31256 -0.31256 18 350 18 2.05E-05 2.329009E+00 -4.665489E-01 -4.665584E-01 2.81E-04 2.11E-05 8.508682E-01 8.508471E-01 1S -513.96863 -513.96863 2S -59.85630 -59.85630 2P* -51.56209 -51.56209 2P -50.64439 -50.64439 3S -6.57295 -6.57295 3P* -4.16159 -4.16159 3P -4.04995 -4.04995 3D* -0.28485 -0.28485 3D -0.27488 -0.27488 4S -0.31254 -0.31254 19 350 19 1.77E-05 2.484494E+00 -4.075744E-01 -4.075672E-01 1.35E-04 -1.15E-05 8.316203E-01 8.316318E-01 1S -513.96860 -513.96860 2S -59.85642 -59.85642 2P* -51.56221 -51.56221 2P -50.64451 -50.64451 3S -6.57301 -6.57301 3P* -4.16164 -4.16164 3P -4.04999 -4.04999 3D* -0.28489 -0.28489 3D -0.27492 -0.27492 4S -0.31255 -0.31255 20 350 20 6.22E-06 1.425163E+00 -1.456454E+00 -1.456463E+00 8.97E-05 6.53E-06 8.540765E-01 8.540700E-01 1S -513.96845 -513.96845 2S -59.85640 -59.85640 2P* -51.56217 -51.56217 2P -50.64447 -50.64447 3S -6.57297 -6.57297 3P* -4.16161 -4.16161 3P -4.04996 -4.04996 3D* -0.28487 -0.28487 3D -0.27489 -0.27489 4S -0.31254 -0.31254 21 350 21 5.77E-06 2.073248E+00 -6.005480E-01 -6.005446E-01 4.20E-05 -3.63E-06 8.271771E-01 8.271808E-01 1S -513.96845 -513.96845 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64451 -50.64451 3S -6.57299 -6.57299 3P* -4.16162 -4.16162 3P -4.04998 -4.04998 3D* -0.28488 -0.28488 3D -0.27491 -0.27491 4S -0.31254 -0.31254 22 350 22 2.09E-06 1.406861E+00 -1.503367E+00 -1.503371E+00 2.86E-05 2.08E-06 8.540736E-01 8.540715E-01 1S -513.96839 -513.96839 2S -59.85643 -59.85643 2P* -51.56221 -51.56221 2P -50.64450 -50.64450 3S -6.57298 -6.57298 3P* -4.16161 -4.16161 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 23 350 23 1.88E-06 2.046623E+00 -6.181321E-01 -6.181310E-01 1.36E-05 -1.17E-06 8.271787E-01 8.271799E-01 1S -513.96840 -513.96840 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 24 350 24 7.39E-07 1.388795E+00 -1.551843E+00 -1.551844E+00 9.26E-06 6.88E-07 8.540727E-01 8.540720E-01 1S -513.96839 -513.96839 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64451 -50.64451 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 25 350 25 6.08E-07 2.020341E+00 -6.363336E-01 -6.363332E-01 4.54E-06 -3.81E-07 8.271792E-01 8.271796E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 26 350 26 2.60E-07 1.370960E+00 -1.601927E+00 -1.601927E+00 2.97E-06 2.25E-07 8.540724E-01 8.540721E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 27 350 27 2.03E-07 1.994395E+00 -6.551742E-01 -6.551741E-01 1.51E-06 -1.25E-07 8.316275E-01 8.316277E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 28 350 28 8.96E-08 1.353354E+00 -1.653667E+00 -1.653667E+00 9.71E-07 7.41E-08 8.540723E-01 8.540722E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 29 350 29 7.00E-08 1.994395E+00 -6.551742E-01 -6.551742E-01 5.00E-07 -4.14E-08 8.316276E-01 8.316276E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 30 350 30 3.07E-08 1.318817E+00 -1.762315E+00 -1.762315E+00 3.27E-07 2.47E-08 8.540722E-01 8.540722E-01 1S -513.96839 -513.96839 2S -59.85645 -59.85645 2P* -51.56223 -51.56223 2P -50.64452 -50.64452 3S -6.57298 -6.57298 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28487 -0.28487 3D -0.27490 -0.27490 4S -0.31254 -0.31254 Fe RHFS FOR SPIN 1 R-MT= 2.39000 R*V= -2.11195 V= -0.88366 FOR SPIN 2 R-MT= 2.39000 R*V= -2.11195 V= -0.88366 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1396839E+02 5.4314123E-05 4.5952334E-03 5.8452318E-02 2.5979117E+01 1S 1.000 -5.1396839E+02 5.4314123E-05 4.5952334E-03 5.8452318E-02 2.5979117E+01 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056970E-02 2.6670724E-01 5.5807902E+00 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056970E-02 2.6670724E-01 5.5807902E+00 2P* 1.000 -5.1562226E+01 9.1801652E-03 6.7056841E-02 2.3340070E-01 5.5264838E+00 2P* 1.000 -5.1562226E+01 9.1801652E-03 6.7056841E-02 2.3340070E-01 5.5264838E+00 2P 2.000 -5.0644521E+01 9.5876704E-03 6.8679880E-02 2.3643988E-01 5.4280059E+00 4.6936750E+02 2P 2.000 -5.0644521E+01 9.5876704E-03 6.8679880E-02 2.3643988E-01 5.4280059E+00 4.6936750E+02 3S 1.000 -6.5729826E+00 9.6268375E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3S 1.000 -6.5729826E+00 9.6268375E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3P* 1.000 -4.1616159E+00 1.3593377E+00 8.7181290E-01 8.5837224E-01 1.6101151E+00 3P* 1.000 -4.1616159E+00 1.3593377E+00 8.7181290E-01 8.5837224E-01 1.6101151E+00 3P 2.000 -4.0499691E+00 1.4241896E+00 8.9185764E-01 8.6814643E-01 1.5872004E+00 5.7483575E+01 3P 2.000 -4.0499691E+00 1.4241896E+00 8.9185764E-01 8.6814643E-01 1.5872004E+00 5.7483575E+01 3D* 2.000 -2.8487298E-01 2.0120170E+01 2.3139478E+00 1.2688129E+00 1.1374491E+00 4.4584156E+00 3D* 2.000 -2.8487298E-01 2.0120170E+01 2.3139478E+00 1.2688129E+00 1.1374491E+00 4.4584156E+00 3D 1.500 -2.7490015E-01 2.1217992E+01 2.3650107E+00 1.2808532E+00 1.1293781E+00 4.3603450E+00 3D 1.500 -2.7490015E-01 2.1217992E+01 2.3650107E+00 1.2808532E+00 1.1293781E+00 4.3603450E+00 4S 0.500 -3.1254169E-01 2.6376473E+02 1.2083839E+01 3.2060650E+00 4.0626282E-01 4S 0.500 -3.1254169E-01 2.6376473E+02 1.2083839E+01 3.2060650E+00 4.0626282E-01 TOTAL CHARGE FOR SPIN 1 : 13.0000000002716 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 12.3093254862756 TOTAL CHARGE FOR SPIN 2 : 13.0000000002716 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 12.3093254862756 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: 11.999106 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000894 TOTAL ENERGY (RYD): -2545.021238 SUM OF EI:-1.4932980E+03 NUC:-6.0987552E+03 COUL:-3.9289048E+03 V-XC SPIN 1:-7.2379707E+01 E-XC SPIN 1:-5.5778716E+01 V-XC SPIN 2:-7.2379707E+01 E-XC SPIN 2:-5.5778716E+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* 1.000 -1.7015625E+01 N 4P 0.500 -1.7015625E+01 N 4P 0.500 -1.7015625E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 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 1.22E+00 2.174849E+00 -1.022734E+00 -4.604109E-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 6.16E-01 2.439767E+00 -6.740748E-01 -4.171158E-01 3.90E-01 1.26E-01 6.635187E-01 5.372758E-01 1S -852.78270 -852.78270 2S -109.39853 -109.39853 2P* -97.80322 -97.80322 2P -95.18491 -95.18491 3S -15.64859 -15.64859 3P* -11.76038 -11.76038 3P -11.38985 -11.38985 3D* -4.71127 -4.71127 3D -4.65580 -4.65580 4S -1.67753 -1.67753 4P* -0.87768 -0.87768 4P -0.84693 -0.84693 3 350 3 6.40E-02 2.736954E+00 -4.060349E-01 -3.815976E-01 5.12E-01 1.14E-01 6.275491E-01 5.139572E-01 1S -858.57552 -858.57552 2S -108.94299 -108.94299 2P* -97.08162 -97.08162 2P -94.42734 -94.42734 3S -14.27066 -14.27066 3P* -10.34207 -10.34207 3P -9.97308 -9.97308 3D* -3.31691 -3.31691 3D -3.26304 -3.26304 4S -1.12200 -1.12200 4P* -0.43436 -0.43436 4P -0.41331 -0.41331 4 350 4 5.85E-03 3.444340E+00 -2.180302E-01 -2.238813E-01 1.10E-01 1.79E-02 5.330706E-01 5.152160E-01 1S -860.57508 -860.57508 2S -108.99693 -108.99693 2P* -97.20037 -97.20037 2P -94.52604 -94.52604 3S -14.00411 -14.00411 3P* -10.08216 -10.08216 3P -9.71275 -9.71275 3D* -3.05071 -3.05071 3D -2.99726 -2.99726 4S -1.05642 -1.05642 4P* -0.38774 -0.38774 4P -0.36789 -0.36789 5 350 5 3.33E-03 3.400631E+00 -2.274083E-01 -2.307362E-01 9.82E-03 -3.54E-03 3.414496E-01 3.449877E-01 1S -861.18529 -861.18529 2S -109.10934 -109.10934 2P* -97.46344 -97.46344 2P -94.77593 -94.77593 3S -13.98087 -13.98087 3P* -10.07454 -10.07454 3P -9.70437 -9.70437 3D* -3.02133 -3.02133 3D -2.96783 -2.96783 4S -1.05707 -1.05707 4P* -0.38944 -0.38944 4P -0.36951 -0.36951 6 350 6 1.75E-03 1.255816E+00 -2.242407E+00 -2.246335E+00 5.53E-03 -1.32E-03 3.703627E-01 3.716803E-01 1S -861.12424 -861.12424 2S -109.18473 -109.18473 2P* -97.53870 -97.53870 2P -94.85128 -94.85128 3S -13.96727 -13.96727 3P* -10.05698 -10.05698 3P -9.68772 -9.68772 3D* -3.00489 -3.00489 3D -2.95141 -2.95141 4S -1.05839 -1.05839 4P* -0.39049 -0.39049 4P -0.37058 -0.37058 7 350 7 1.14E-03 2.736954E+00 -3.927027E-01 -3.922545E-01 2.74E-03 -6.08E-04 5.157959E-01 5.164040E-01 1S -861.11582 -861.11582 2S -109.23050 -109.23050 2P* -97.58828 -97.58828 2P -94.90073 -94.90073 3S -13.97502 -13.97502 3P* -10.06369 -10.06369 3P -9.69447 -9.69447 3D* -3.01087 -3.01087 3D -2.95731 -2.95731 4S -1.06006 -1.06006 4P* -0.39153 -0.39153 4P -0.37159 -0.37159 8 350 8 5.40E-04 1.255816E+00 -2.244204E+00 -2.245417E+00 1.41E-03 2.29E-04 9.993317E-01 9.991024E-01 1S -861.09912 -861.09912 2S -109.21724 -109.21724 2P* -97.57421 -97.57421 2P -94.88680 -94.88680 3S -13.97177 -13.97177 3P* -10.06067 -10.06067 3P -9.69150 -9.69150 3D* -3.00819 -3.00819 3D -2.95466 -2.95466 4S -1.05934 -1.05934 4P* -0.39100 -0.39100 4P -0.37107 -0.37107 9 350 9 3.32E-04 1.255816E+00 -2.244659E+00 -2.245404E+00 1.31E-04 -2.82E-05 5.978128E-01 5.978409E-01 1S -861.09331 -861.09331 2S -109.21760 -109.21760 2P* -97.57460 -97.57460 2P -94.88723 -94.88723 3S -13.97214 -13.97214 3P* -10.06104 -10.06104 3P -9.69187 -9.69187 3D* -3.00858 -3.00858 3D -2.95505 -2.95505 4S -1.05930 -1.05930 4P* -0.39095 -0.39095 4P -0.37102 -0.37102 10 350 10 4.03E-05 2.843854E+00 -3.578749E-01 -3.578894E-01 2.33E-04 4.04E-05 6.561175E-01 6.560771E-01 1S -861.08630 -861.08630 2S -109.21754 -109.21754 2P* -97.57433 -97.57433 2P -94.88702 -94.88702 3S -13.97232 -13.97232 3P* -10.06120 -10.06120 3P -9.69204 -9.69204 3D* -3.00884 -3.00884 3D -2.95531 -2.95531 4S -1.05921 -1.05921 4P* -0.39086 -0.39086 4P -0.37094 -0.37094 11 350 11 1.35E-05 3.109807E+00 -2.877958E-01 -2.878093E-01 8.63E-05 -1.32E-05 5.343215E-01 5.343347E-01 1S -861.08686 -861.08686 2S -109.21776 -109.21776 2P* -97.57459 -97.57459 2P -94.88728 -94.88728 3S -13.97246 -13.97246 3P* -10.06134 -10.06134 3P -9.69218 -9.69218 3D* -3.00896 -3.00896 3D -2.95542 -2.95542 4S -1.05926 -1.05926 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 12 350 12 9.36E-06 3.109807E+00 -2.878029E-01 -2.878123E-01 1.39E-05 4.41E-06 5.777848E-01 5.777804E-01 1S -861.08694 -861.08694 2S -109.21778 -109.21778 2P* -97.57463 -97.57463 2P -94.88731 -94.88731 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39089 -0.39089 4P -0.37096 -0.37096 13 350 13 7.72E-06 2.843854E+00 -3.578817E-01 -3.578845E-01 4.23E-06 2.13E-06 5.926658E-01 5.926637E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06131 -10.06131 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95540 -2.95540 4S -1.05925 -1.05925 4P* -0.39089 -0.39089 4P -0.37096 -0.37096 14 350 14 5.23E-06 2.843854E+00 -3.578828E-01 -3.578847E-01 4.91E-06 -2.86E-07 4.693077E-01 4.693079E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69216 -9.69216 3D* -3.00894 -3.00894 3D -2.95540 -2.95540 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 15 350 15 1.06E-06 2.736954E+00 -3.924264E-01 -3.924260E-01 4.51E-06 6.28E-07 2.211101E-01 2.211095E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57461 -97.57461 2P -94.88729 -94.88729 3S -13.97245 -13.97245 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 16 350 16 2.32E-07 1.642117E+00 -1.250539E+00 -1.250539E+00 1.58E-06 1.89E-07 5.896327E-01 5.896325E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57460 -97.57460 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 17 350 17 1.19E-07 1.642117E+00 -1.250539E+00 -1.250539E+00 2.02E-07 1.77E-08 5.853651E-01 5.853650E-01 1S -861.08691 -861.08691 2S -109.21777 -109.21777 2P* -97.57460 -97.57460 2P -94.88729 -94.88729 3S -13.97244 -13.97244 3P* -10.06132 -10.06132 3P -9.69217 -9.69217 3D* -3.00894 -3.00894 3D -2.95541 -2.95541 4S -1.05925 -1.05925 4P* -0.39090 -0.39090 4P -0.37097 -0.37097 As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.02025 V= -1.42465 FOR SPIN 2 R-MT= 2.12000 R*V= -3.02025 V= -1.42465 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6108691E+02 1.9990064E-05 2.7862239E-03 4.5495241E-02 3.3470530E+01 1S 1.000 -8.6108691E+02 1.9990064E-05 2.7862239E-03 4.5495241E-02 3.3470530E+01 2S 1.000 -1.0921777E+02 4.0676738E-03 4.8424106E-02 2.0250204E-01 7.4162726E+00 2S 1.000 -1.0921777E+02 4.0676738E-03 4.8424106E-02 2.0250204E-01 7.4162726E+00 2P* 1.000 -9.7574605E+01 2.8365059E-03 3.7459074E-02 1.7465266E-01 7.3795516E+00 2P* 1.000 -9.7574605E+01 2.8365059E-03 3.7459074E-02 1.7465266E-01 7.3795516E+00 2P 2.000 -9.4887293E+01 3.0411291E-03 3.8932788E-02 1.7835203E-01 7.1650231E+00 1.0641557E+03 2P 2.000 -9.4887293E+01 3.0411291E-03 3.8932788E-02 1.7835203E-01 7.1650231E+00 1.0641557E+03 3S 1.000 -1.3972445E+01 2.7332734E-01 4.1247493E-01 5.9814106E-01 2.3944273E+00 3S 1.000 -1.3972445E+01 2.7332734E-01 4.1247493E-01 5.9814106E-01 2.3944273E+00 3P* 1.000 -1.0061322E+01 3.3015833E-01 4.3749749E-01 6.0998488E-01 2.2702669E+00 3P* 1.000 -1.0061322E+01 3.3015833E-01 4.3749749E-01 6.0998488E-01 2.2702669E+00 3P 2.000 -9.6921658E+00 3.5366753E-01 4.5274591E-01 6.2060293E-01 2.2187621E+00 1.4741042E+02 3P 2.000 -9.6921658E+00 3.5366753E-01 4.5274591E-01 6.2060293E-01 2.2187621E+00 1.4741042E+02 3D* 2.000 -3.0089433E+00 7.8715673E-01 5.7770168E-01 6.7562117E-01 1.9158835E+00 1.7272819E+01 3D* 2.000 -3.0089433E+00 7.8715673E-01 5.7770168E-01 6.7562117E-01 1.9158835E+00 1.7272819E+01 3D 3.000 -2.9554059E+00 8.1091055E-01 5.8599924E-01 6.8038508E-01 1.9020022E+00 1.6752970E+01 3D 3.000 -2.9554059E+00 8.1091055E-01 5.8599924E-01 6.8038508E-01 1.9020022E+00 1.6752970E+01 4S 1.000 -1.0592534E+00 3.1542535E+01 4.3471697E+00 1.9414107E+00 6.7991165E-01 4S 1.000 -1.0592534E+00 3.1542535E+01 4.3471697E+00 1.9414107E+00 6.7991165E-01 4P* 1.000 -3.9089680E-01 1.0908381E+02 7.5804510E+00 2.5246727E+00 5.2169514E-01 4P* 1.000 -3.9089680E-01 1.0908381E+02 7.5804510E+00 2.5246727E+00 5.2169514E-01 4P 0.500 -3.7096670E-01 1.1935471E+02 7.9180228E+00 2.5793816E+00 5.0990402E-01 7.9668817E+00 4P 0.500 -3.7096670E-01 1.1935471E+02 7.9180228E+00 2.5793816E+00 5.0990402E-01 7.9668817E+00 TOTAL CHARGE FOR SPIN 1 : 16.5000000009541 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.2339382658349 TOTAL CHARGE FOR SPIN 2 : 16.5000000009541 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 15.2339382658349 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: 17.999234 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000766 TOTAL ENERGY (RYD): -4521.876039 SUM OF EI:-2.6351834E+03 NUC:-1.0915468E+04 COUL:-7.0413387E+03 V-XC SPIN 1:-1.0888531E+02 E-XC SPIN 1:-8.3699323E+01 V-XC SPIN 2:-1.0888531E+02 E-XC SPIN 2:-8.3699323E+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 Sr 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 0.0038/38 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -3.6100000E+02 1S 1.000 -3.6100000E+02 2S 1.000 -9.0250000E+01 2S 1.000 -9.0250000E+01 2P* 1.000 -9.0250000E+01 2P* 1.000 -9.0250000E+01 2P 2.000 -9.0250000E+01 2P 2.000 -9.0250000E+01 3S 1.000 -4.0111111E+01 3S 1.000 -4.0111111E+01 3P* 1.000 -4.0111111E+01 3P* 1.000 -4.0111111E+01 3P 2.000 -4.0111111E+01 3P 2.000 -4.0111111E+01 3D* 2.000 -4.0111111E+01 3D* 2.000 -4.0111111E+01 3D 3.000 -4.0111111E+01 3D 3.000 -4.0111111E+01 4S 1.000 -2.2562500E+01 4S 1.000 -2.2562500E+01 4P* 1.000 -2.2562500E+01 4P* 1.000 -2.2562500E+01 4P 2.000 -2.2562500E+01 4P 2.000 -2.2562500E+01 5S 1.000 -1.4440000E+01 N 5S 1.000 -1.4440000E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 931 RADIAL MESH POINTS REACH UP TO 16.0326349836385 A.U. Sr RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.40E-01 2.814749E+00 -6.415211E-01 -3.912640E-01 9.80E-01 -1.00E+00 0.000000E+00 1.003837E+00 1S -1158.37533 -1158.37533 2S -159.86227 -159.86227 2P* -145.67984 -145.67984 2P -140.80319 -140.80319 3S -27.38079 -27.38079 3P* -22.27974 -22.27974 3P -21.48926 -21.48926 3D* -12.60166 -12.60166 3D -12.46005 -12.46005 4S -3.95821 -3.95821 4P* -2.57565 -2.57565 4P -2.46918 -2.46918 5S -0.56931 -0.56931 2 350 2 3.61E-01 3.041028E+00 -4.923052E-01 -3.618048E-01 2.47E-01 7.41E-02 4.199211E-01 3.457754E-01 1S -1161.38717 -1161.38717 2S -158.59627 -158.59627 2P* -144.38836 -144.38836 2P -139.46610 -139.46610 3S -25.93161 -25.93161 3P* -20.80282 -20.80282 3P -20.02603 -20.02603 3D* -11.04722 -11.04722 3D -10.91022 -10.91022 4S -3.44121 -3.44121 4P* -2.11831 -2.11831 4P -2.02363 -2.02363 5S -0.42872 -0.42872 3 350 3 6.63E-02 3.737393E+00 -2.866085E-01 -2.687766E-01 3.31E-01 5.71E-02 4.367666E-01 3.796172E-01 1S -1169.51889 -1169.51889 2S -158.43436 -158.43436 2P* -143.89147 -143.89147 2P -138.90161 -138.90161 3S -24.80821 -24.80821 3P* -19.60504 -19.60504 3P -18.83343 -18.83343 3D* -9.80055 -9.80055 3D -9.66591 -9.66591 4S -3.07529 -3.07529 4P* -1.79134 -1.79134 4P -1.70448 -1.70448 5S -0.28684 -0.28684 4 350 4 5.59E-03 2.380573E+00 -6.805902E-01 -6.768074E-01 9.44E-02 1.28E-02 4.182585E-01 4.055064E-01 1S -1170.64775 -1170.64775 2S -158.41117 -158.41117 2P* -144.00779 -144.00779 2P -138.99392 -138.99392 3S -24.56056 -24.56056 3P* -19.37231 -19.37231 3P -18.60102 -18.60102 3D* -9.54336 -9.54336 3D -9.40896 -9.40896 4S -3.01142 -3.01142 4P* -1.73845 -1.73845 4P -1.65284 -1.65284 5S -0.25978 -0.25978 5 350 5 2.40E-03 2.888240E+00 -4.273113E-01 -4.283391E-01 5.28E-03 -2.64E-03 3.271265E-01 3.297677E-01 1S -1170.97469 -1170.97469 2S -158.49860 -158.49860 2P* -144.23893 -144.23893 2P -139.21052 -139.21052 3S -24.52927 -24.52927 3P* -19.35432 -19.35432 3P -18.58265 -18.58265 3D* -9.49825 -9.49825 3D -9.36372 -9.36372 4S -3.00480 -3.00480 4P* -1.73462 -1.73462 4P -1.64919 -1.64919 5S -0.25841 -0.25841 6 350 6 2.48E-03 2.888240E+00 -4.276967E-01 -4.287595E-01 2.21E-03 7.97E-04 5.500123E-01 5.492153E-01 1S -1170.92987 -1170.92987 2S -158.49763 -158.49763 2P* -144.23501 -144.23501 2P -139.20679 -139.20679 3S -24.51358 -24.51358 3P* -19.33540 -19.33540 3P -18.56463 -18.56463 3D* -9.47742 -9.47742 3D -9.34300 -9.34300 4S -3.00260 -3.00260 4P* -1.73272 -1.73272 4P -1.64746 -1.64746 5S -0.25859 -0.25859 7 350 7 1.33E-03 2.888240E+00 -4.280953E-01 -4.286673E-01 1.76E-03 -3.14E-04 1.000505E+00 1.000819E+00 1S -1170.92856 -1170.92856 2S -158.52572 -158.52572 2P* -144.26386 -144.26386 2P -139.23570 -139.23570 3S -24.52029 -24.52029 3P* -19.34152 -19.34152 3P -18.57071 -18.57071 3D* -9.48400 -9.48400 3D -9.34949 -9.34949 4S -3.00441 -3.00441 4P* -1.73425 -1.73425 4P -1.64897 -1.64897 5S -0.25904 -0.25904 8 350 8 2.31E-04 2.888240E+00 -4.285330E-01 -4.286321E-01 5.53E-04 -1.33E-04 4.737994E-01 4.739327E-01 1S -1170.91855 -1170.91855 2S -158.52213 -158.52213 2P* -144.26010 -144.26010 2P -139.23205 -139.23205 3S -24.51988 -24.51988 3P* -19.34120 -19.34120 3P -18.57040 -18.57040 3D* -9.48381 -9.48381 3D -9.34931 -9.34931 4S -3.00480 -3.00480 4P* -1.73469 -1.73469 4P -1.64941 -1.64941 5S -0.25919 -0.25919 9 350 9 1.00E-04 2.119876E+00 -8.954031E-01 -8.953135E-01 1.13E-04 -3.57E-05 4.802650E-01 4.803006E-01 1S -1170.90745 -1170.90745 2S -158.52217 -158.52217 2P* -144.26004 -144.26004 2P -139.23211 -139.23211 3S -24.52004 -24.52004 3P* -19.34133 -19.34133 3P -18.57055 -18.57055 3D* -9.48409 -9.48409 3D -9.34959 -9.34959 4S -3.00496 -3.00496 4P* -1.73487 -1.73487 4P -1.64960 -1.64960 5S -0.25920 -0.25920 10 350 10 6.61E-05 2.119876E+00 -8.953695E-01 -8.953103E-01 1.32E-04 -9.45E-06 5.024854E-01 5.024949E-01 1S -1170.90520 -1170.90520 2S -158.52202 -158.52202 2P* -144.25993 -144.25993 2P -139.23201 -139.23201 3S -24.52000 -24.52000 3P* -19.34129 -19.34129 3P -18.57051 -18.57051 3D* -9.48404 -9.48404 3D -9.34954 -9.34954 4S -3.00493 -3.00493 4P* -1.73484 -1.73484 4P -1.64957 -1.64957 5S -0.25916 -0.25916 11 350 11 1.13E-05 3.371278E+00 -3.197390E-01 -3.197426E-01 3.35E-05 -7.23E-06 -2.432706E-01 -2.432633E-01 1S -1170.90518 -1170.90518 2S -158.52208 -158.52208 2P* -144.25997 -144.25997 2P -139.23205 -139.23205 3S -24.52004 -24.52004 3P* -19.34132 -19.34132 3P -18.57054 -18.57054 3D* -9.48407 -9.48407 3D -9.34957 -9.34957 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64956 -1.64956 5S -0.25915 -0.25915 12 350 12 8.19E-06 3.371278E+00 -3.197403E-01 -3.197429E-01 4.25E-06 1.78E-06 6.399678E-01 6.399661E-01 1S -1170.90513 -1170.90513 2S -158.52204 -158.52204 2P* -144.25993 -144.25993 2P -139.23201 -139.23201 3S -24.52001 -24.52001 3P* -19.34129 -19.34129 3P -18.57051 -18.57051 3D* -9.48404 -9.48404 3D -9.34954 -9.34954 4S -3.00491 -3.00491 4P* -1.73482 -1.73482 4P -1.64955 -1.64955 5S -0.25915 -0.25915 13 350 13 1.99E-06 3.002089E+00 -3.934056E-01 -3.934063E-01 7.72E-06 4.88E-07 1.597811E-01 1.597806E-01 1S -1170.90514 -1170.90514 2S -158.52205 -158.52205 2P* -144.25994 -144.25994 2P -139.23202 -139.23202 3S -24.52002 -24.52002 3P* -19.34129 -19.34129 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34954 -9.34954 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64955 -1.64955 5S -0.25916 -0.25916 14 350 14 5.49E-07 3.002089E+00 -3.934061E-01 -3.934063E-01 4.66E-07 -2.10E-07 4.377343E-01 4.377346E-01 1S -1170.90514 -1170.90514 2S -158.52205 -158.52205 2P* -144.25994 -144.25994 2P -139.23203 -139.23203 3S -24.52002 -24.52002 3P* -19.34129 -19.34129 3P -18.57052 -18.57052 3D* -9.48405 -9.48405 3D -9.34954 -9.34954 4S -3.00492 -3.00492 4P* -1.73482 -1.73482 4P -1.64955 -1.64955 5S -0.25916 -0.25916 Sr RHFS FOR SPIN 1 R-MT= 2.32000 R*V= -3.34614 V= -1.44230 FOR SPIN 2 R-MT= 2.32000 R*V= -3.34614 V= -1.44230 Sr RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.1709051E+03 1.1026424E-05 2.0667293E-03 3.9159968E-02 3.8998531E+01 1S 1.000 -1.1709051E+03 1.1026424E-05 2.0667293E-03 3.9159968E-02 3.8998531E+01 2S 1.000 -1.5852205E+02 2.1198011E-03 3.5011970E-02 1.7218400E-01 8.7800054E+00 2S 1.000 -1.5852205E+02 2.1198011E-03 3.5011970E-02 1.7218400E-01 8.7800054E+00 2P* 1.000 -1.4425994E+02 1.4352928E-03 2.6693653E-02 1.4747129E-01 8.7510671E+00 2P* 1.000 -1.4425994E+02 1.4352928E-03 2.6693653E-02 1.4747129E-01 8.7510671E+00 2P 2.000 -1.3923203E+02 1.5741499E-03 2.8100546E-02 1.5165406E-01 8.4108317E+00 1.7124688E+03 2P 2.000 -1.3923203E+02 1.5741499E-03 2.8100546E-02 1.5165406E-01 8.4108317E+00 1.7124688E+03 3S 1.000 -2.4520017E+01 1.2125354E-01 2.7787602E-01 4.9187572E-01 2.9344437E+00 3S 1.000 -2.4520017E+01 1.2125354E-01 2.7787602E-01 4.9187572E-01 2.9344437E+00 3P* 1.000 -1.9341294E+01 1.3252728E-01 2.8210417E-01 4.9134921E-01 2.8245656E+00 3P* 1.000 -1.9341294E+01 1.3252728E-01 2.8210417E-01 4.9134921E-01 2.8245656E+00 3P 2.000 -1.8570516E+01 1.4380293E-01 2.9402312E-01 5.0179110E-01 2.7431124E+00 2.6538189E+02 3P 2.000 -1.8570516E+01 1.4380293E-01 2.9402312E-01 5.0179110E-01 2.7431124E+00 2.6538189E+02 3D* 2.000 -9.4840452E+00 1.8434857E-01 3.0026988E-01 4.9616244E-01 2.5202885E+00 3.6232628E+01 3D* 2.000 -9.4840452E+00 1.8434857E-01 3.0026988E-01 4.9616244E-01 2.5202885E+00 3.6232628E+01 3D 3.000 -9.3495424E+00 1.8958188E-01 3.0461601E-01 4.9984200E-01 2.4991574E+00 3.4842896E+01 3D 3.000 -9.3495424E+00 1.8958188E-01 3.0461601E-01 4.9984200E-01 2.4991574E+00 3.4842896E+01 4S 1.000 -3.0049165E+00 6.7999347E+00 2.0943241E+00 1.3571453E+00 9.9218772E-01 4S 1.000 -3.0049165E+00 6.7999347E+00 2.0943241E+00 1.3571453E+00 9.9218772E-01 4P* 1.000 -1.7348199E+00 1.2537929E+01 2.7525420E+00 1.5447873E+00 8.6274137E-01 4P* 1.000 -1.7348199E+00 1.2537929E+01 2.7525420E+00 1.5447873E+00 8.6274137E-01 4P 2.000 -1.6495546E+00 1.3717985E+01 2.8759206E+00 1.5787432E+00 8.4137727E-01 2.9419403E+01 4P 2.000 -1.6495546E+00 1.3717985E+01 2.8759206E+00 1.5787432E+00 8.4137727E-01 2.9419403E+01 5S 1.000 -2.5915535E-01 7.3149411E+02 2.1407489E+01 4.3333279E+00 2.9259154E-01 5S 1.000 -2.5915535E-01 7.3149411E+02 2.1407489E+01 4.3333279E+00 2.9259154E-01 TOTAL CHARGE FOR SPIN 1 : 19.0000000020736 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 17.7021024405879 TOTAL CHARGE FOR SPIN 2 : 19.0000000020736 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 17.7021024405879 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: 28.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 27.999843 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000157 TOTAL ENERGY (RYD): -6359.595318 SUM OF EI:-3.7769365E+03 NUC:-1.5346649E+04 COUL:-1.0054251E+04 V-XC SPIN 1:-1.3684528E+02 E-XC SPIN 1:-1.0507518E+02 V-XC SPIN 2:-1.3684528E+02 E-XC SPIN 2:-1.0507518E+02 Sr 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 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 F 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 0.0009/ 9 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.0250000E+01 1S 1.000 -2.0250000E+01 2S 1.000 -5.0625000E+00 N 2S 1.000 -5.0625000E+00 N 2P* 1.000 -5.0625000E+00 N 2P* 1.000 -5.0625000E+00 N 2P 1.500 -5.0625000E+00 N 2P 1.500 -5.0625000E+00 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 931 RADIAL MESH POINTS REACH UP TO 16.0326349836385 A.U. F RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.25E+00 1.315921E+00 -1.722550E+00 -7.652842E-01 7.46E-01 -1.00E+00 0.000000E+00 1.004520E+00 1S -48.70776 -48.70776 2S -3.90817 -3.90817 2P* -2.58161 -2.58161 2P -2.57608 -2.57608 2 350 2 7.87E-01 1.403504E+00 -1.277671E+00 -7.149866E-01 2.87E-01 -4.64E-02 2.702643E-01 3.166460E-01 1S -48.32824 -48.32824 2S -3.19660 -3.19660 2P* -1.84067 -1.84067 2P -1.83566 -1.83566 3 350 3 1.07E-01 1.477749E+00 -7.569968E-01 -6.839653E-01 4.85E-01 -4.31E-02 1.579239E-01 2.009780E-01 1S -48.44597 -48.44597 2S -2.31853 -2.31853 2P* -0.95066 -0.95066 2P -0.94585 -0.94585 4 350 4 3.70E-02 1.535999E+00 -6.324768E-01 -6.567573E-01 1.87E-01 -2.27E-02 2.489269E-01 2.716383E-01 1S -48.54952 -48.54952 2S -2.14410 -2.14410 2P* -0.77381 -0.77381 2P -0.76921 -0.76921 5 350 5 5.75E-03 2.092733E+00 -3.039103E-01 -3.096623E-01 5.01E-02 5.11E-03 2.365338E-01 2.314228E-01 1S -48.68967 -48.68967 2S -2.18762 -2.18762 2P* -0.81239 -0.81239 2P -0.80773 -0.80773 6 350 6 2.51E-03 2.092733E+00 -3.066510E-01 -3.091623E-01 6.54E-03 -6.18E-04 7.200691E-01 7.206866E-01 1S -48.73327 -48.73327 2S -2.19436 -2.19436 2P* -0.81768 -0.81768 2P -0.81301 -0.81301 7 350 7 4.49E-04 2.092733E+00 -3.086779E-01 -3.091272E-01 1.60E-03 2.63E-04 8.906451E-01 8.903822E-01 1S -48.75256 -48.75256 2S -2.19634 -2.19634 2P* -0.81899 -0.81899 2P -0.81431 -0.81431 8 350 8 1.39E-04 3.357152E-01 -1.378391E+01 -1.378199E+01 7.58E-04 -7.55E-05 9.663379E-01 9.664134E-01 1S -48.75533 -48.75533 2S -2.19722 -2.19722 2P* -0.81960 -0.81960 2P -0.81493 -0.81493 9 350 9 6.22E-05 7.960774E-01 -2.956811E+00 -2.956995E+00 2.33E-04 6.77E-05 6.606864E-01 6.606188E-01 1S -48.75430 -48.75430 2S -2.19716 -2.19716 2P* -0.81941 -0.81941 2P -0.81474 -0.81474 10 350 10 3.61E-05 1.496916E+00 -6.889149E-01 -6.888901E-01 1.20E-04 -2.27E-05 8.419144E-01 8.419370E-01 1S -48.75466 -48.75466 2S -2.19726 -2.19726 2P* -0.81951 -0.81951 2P -0.81483 -0.81483 11 350 11 1.89E-05 1.477749E+00 -7.106293E-01 -7.106158E-01 1.82E-05 4.25E-06 7.020208E-01 7.020166E-01 1S -48.75459 -48.75459 2S -2.19725 -2.19725 2P* -0.81950 -0.81950 2P -0.81482 -0.81482 12 350 12 1.07E-05 1.516332E+00 -6.678234E-01 -6.678163E-01 3.92E-06 -3.09E-06 9.794974E-01 9.795005E-01 1S -48.75458 -48.75458 2S -2.19726 -2.19726 2P* -0.81950 -0.81950 2P -0.81482 -0.81482 13 350 13 3.44E-06 1.516332E+00 -6.678163E-01 -6.678186E-01 1.47E-05 1.84E-06 7.399715E-01 7.399697E-01 1S -48.75456 -48.75456 2S -2.19725 -2.19725 2P* -0.81949 -0.81949 2P -0.81481 -0.81481 14 350 14 2.46E-06 1.171814E+00 -1.235843E+00 -1.235840E+00 3.88E-06 -6.14E-07 8.171110E-01 8.171117E-01 1S -48.75456 -48.75456 2S -2.19725 -2.19725 2P* -0.81949 -0.81949 2P -0.81481 -0.81481 15 350 15 1.60E-06 1.171814E+00 -1.235842E+00 -1.235840E+00 3.60E-07 -6.12E-08 1.000910E+00 1.000910E+00 1S -48.75456 -48.75456 2S -2.19725 -2.19725 2P* -0.81949 -0.81949 2P -0.81481 -0.81481 F RHFS FOR SPIN 1 R-MT= 2.32000 R*V= -1.13895 V= -0.49093 FOR SPIN 2 R-MT= 2.32000 R*V= -1.13895 V= -0.49093 F RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -4.8754562E+01 4.6105590E-03 4.1977451E-02 1.7631312E-01 8.6314242E+00 1S 1.000 -4.8754562E+01 4.6105590E-03 4.1977451E-02 1.7631312E-01 8.6314242E+00 2S 1.000 -2.1972498E+00 3.0634164E+00 1.2282395E+00 1.0034369E+00 1.4605970E+00 2S 1.000 -2.1972498E+00 3.0634164E+00 1.2282395E+00 1.0034369E+00 1.4605970E+00 2P* 1.000 -8.1948932E-01 7.4364301E+00 1.6333786E+00 1.1033375E+00 1.2736903E+00 2P* 1.000 -8.1948932E-01 7.4364301E+00 1.6333786E+00 1.1033375E+00 1.2736903E+00 2P 1.500 -8.1481368E-01 7.5122170E+00 1.6413684E+00 1.1059905E+00 1.2703907E+00 7.7741928E+00 2P 1.500 -8.1481368E-01 7.5122170E+00 1.6413684E+00 1.1059905E+00 1.2703907E+00 7.7741928E+00 TOTAL CHARGE FOR SPIN 1 : 4.50000000000162 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.35267909816583 TOTAL CHARGE FOR SPIN 2 : 4.50000000000162 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 4.35267909816583 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: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -199.490349 SUM OF EI:-1.0598704E+02 NUC:-4.7776671E+02 COUL:-2.7907135E+02 V-XC SPIN 1:-1.3136608E+01 E-XC SPIN 1:-1.0214420E+01 V-XC SPIN 2:-1.3136608E+01 E-XC SPIN 2:-1.0214420E+01 F RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000