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 0.0013/26 AND INCREMENT 0.0139 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 915 RADIAL MESH POINTS REACH UP TO 16.0398003458286 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.43E+00 1.842489E+00 -1.330862E+00 -5.466752E-01 9.50E-01 -1.00E+00 0.000000E+00 1.011266E+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 7.72E-01 2.087487E+00 -8.536120E-01 -4.817691E-01 4.70E-01 9.50E-02 6.035839E-01 5.086332E-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 2.002400E+00 -6.738728E-01 -6.051082E-01 6.11E-01 9.30E-02 6.030545E-01 5.100940E-01 1S -513.32052 -513.32052 2S -59.62423 -59.62423 2P* -51.20087 -51.20087 2P -50.29105 -50.29105 3S -6.72174 -6.72174 3P* -4.29855 -4.29855 3P -4.18779 -4.18779 3D* -0.41162 -0.41162 3D -0.40138 -0.40138 4S -0.33747 -0.33747 4 350 4 9.70E-02 2.642636E+00 -3.428223E-01 -3.796407E-01 5.06E-01 -4.31E-02 1.427363E-01 1.858141E-01 1S -513.71365 -513.71365 2S -59.58517 -59.58517 2P* -51.26692 -51.26692 2P -50.35077 -50.35077 3S -6.47838 -6.47838 3P* -4.06882 -4.06882 3P -3.95760 -3.95760 3D* -0.20781 -0.20781 3D -0.19828 -0.19828 4S -0.28136 -0.28136 5 350 5 2.33E-02 1.396106E+00 -1.534132E+00 -1.499185E+00 5.22E-01 -2.68E-02 8.229864E-01 8.497902E-01 1S -514.17088 -514.17088 2S -59.85346 -59.85346 2P* -51.56682 -51.56682 2P -50.64835 -50.64835 3S -6.61402 -6.61402 3P* -4.20281 -4.20281 3P -4.09041 -4.09041 3D* -0.31210 -0.31210 3D -0.30188 -0.30188 4S -0.31055 -0.31055 6 350 6 3.08E-02 2.534920E+00 -3.860335E-01 -3.983107E-01 1.74E-01 1.67E-02 8.579636E-01 8.412442E-01 1S -513.98337 -513.98337 2S -59.76082 -59.76082 2P* -51.46929 -51.46929 2P -50.55131 -50.55131 3S -6.54085 -6.54085 3P* -4.13170 -4.13170 3P -4.02014 -4.02014 3D* -0.25918 -0.25918 3D -0.24937 -0.24937 4S -0.30365 -0.30365 7 350 7 8.38E-03 1.559959E+00 -1.169103E+00 -1.159386E+00 1.42E-01 -9.37E-03 8.330827E-01 8.424561E-01 1S -514.04017 -514.04017 2S -59.85321 -59.85321 2P* -51.56186 -51.56186 2P -50.64388 -50.64388 3S -6.58746 -6.58746 3P* -4.17627 -4.17627 3P -4.06438 -4.06438 3D* -0.29485 -0.29485 3D -0.28479 -0.28479 4S -0.31283 -0.31283 8 350 8 9.59E-03 2.500000E+00 -4.009026E-01 -4.047828E-01 6.29E-02 5.56E-03 8.506049E-01 8.450421E-01 1S -513.97985 -513.97985 2S -59.82352 -59.82352 2P* -51.53068 -51.53068 2P -50.61284 -50.61284 3S -6.56270 -6.56270 3P* -4.15218 -4.15218 3P -4.04056 -4.04056 3D* -0.27679 -0.27679 3D -0.26688 -0.26688 4S -0.31008 -0.31008 9 350 9 2.94E-03 1.719030E+00 -9.256566E-01 -9.229439E-01 4.33E-02 -3.11E-03 8.324772E-01 8.355903E-01 1S -513.99634 -513.99634 2S -59.85474 -59.85474 2P* -51.56179 -51.56179 2P -50.64396 -50.64396 3S -6.57800 -6.57800 3P* -4.16676 -4.16676 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 2.500000E+00 -4.019551E-01 -4.031533E-01 2.16E-02 1.83E-03 8.481493E-01 8.463207E-01 1S -513.97485 -513.97485 2S -59.84525 -59.84525 2P* -51.55168 -51.55168 2P -50.63391 -50.63391 3S -6.56975 -6.56975 3P* -4.15871 -4.15871 3P -4.04706 -4.04706 3D* -0.28238 -0.28238 3D -0.27243 -0.27243 4S -0.31189 -0.31189 11 350 11 1.04E-03 1.868225E+00 -7.611704E-01 -7.603814E-01 1.37E-02 -1.02E-03 8.337666E-01 8.347910E-01 1S -513.97925 -513.97925 2S -59.85567 -59.85567 2P* -51.56199 -51.56199 2P -50.64423 -50.64423 3S -6.57472 -6.57472 3P* -4.16342 -4.16342 3P -4.05175 -4.05175 3D* -0.28614 -0.28614 3D -0.27616 -0.27616 4S -0.31276 -0.31276 12 350 12 9.13E-04 2.431596E+00 -4.260726E-01 -4.264618E-01 7.27E-03 6.00E-04 8.510485E-01 8.504489E-01 1S -513.97155 -513.97155 2S -59.85265 -59.85265 2P* -51.55871 -51.55871 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 1.947611E+00 -6.915728E-01 -6.913157E-01 4.38E-03 -3.36E-04 8.341932E-01 8.345295E-01 1S -513.97259 -513.97259 2S -59.85612 -59.85612 2P* -51.56212 -51.56212 2P -50.64439 -50.64439 3S -6.57359 -6.57359 3P* -4.16225 -4.16225 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 2.398099E+00 -4.386830E-01 -4.388042E-01 2.45E-03 1.97E-04 8.507836E-01 8.505870E-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 2.030370E+00 -6.293108E-01 -6.292253E-01 1.40E-03 -1.10E-04 8.343335E-01 8.344439E-01 1S -513.97000 -513.97000 2S -59.85631 -59.85631 2P* -51.56218 -51.56218 2P -50.64447 -50.64447 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 8.18E-05 2.365063E+00 -4.516632E-01 -4.517002E-01 8.27E-04 6.46E-05 8.506969E-01 8.506323E-01 1S -513.96900 -513.96900 2S -59.85601 -59.85601 2P* -51.56183 -51.56183 2P -50.64413 -50.64413 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 5.06E-05 2.500000E+00 -4.023724E-01 -4.023520E-01 4.47E-04 -3.64E-05 8.297335E-01 8.297699E-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 2.04E-05 2.332483E+00 -4.650803E-01 -4.650898E-01 2.81E-04 2.11E-05 8.506685E-01 8.506474E-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* -0.28486 -0.28486 3D -0.27488 -0.27488 4S -0.31254 -0.31254 19 350 19 1.77E-05 2.500000E+00 -4.023677E-01 -4.023606E-01 1.34E-04 -1.15E-05 8.297489E-01 8.297604E-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 6.21E-06 1.435381E+00 -1.431178E+00 -1.431187E+00 8.94E-05 6.51E-06 8.541177E-01 8.541112E-01 1S -513.96845 -513.96845 2S -59.85640 -59.85640 2P* -51.56218 -51.56218 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 5.74E-06 2.058731E+00 -6.100332E-01 -6.100297E-01 4.19E-05 -3.62E-06 8.297540E-01 8.297576E-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 2.10E-06 1.396106E+00 -1.531957E+00 -1.531960E+00 2.84E-05 2.08E-06 8.541148E-01 8.541127E-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 2.030370E+00 -6.292862E-01 -6.292850E-01 1.37E-05 -1.17E-06 8.297555E-01 8.297567E-01 1S -513.96840 -513.96840 2S -59.85644 -59.85644 2P* -51.56222 -51.56222 2P -50.64452 -50.64452 3S -6.57299 -6.57299 3P* -4.16162 -4.16162 3P -4.04997 -4.04997 3D* -0.28488 -0.28488 3D -0.27490 -0.27490 4S -0.31254 -0.31254 24 350 24 7.49E-07 1.396106E+00 -1.531958E+00 -1.531959E+00 9.27E-06 6.92E-07 8.541139E-01 8.541132E-01 1S -513.96838 -513.96838 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 25 350 25 6.14E-07 2.002400E+00 -6.492659E-01 -6.492655E-01 4.59E-06 -3.85E-07 8.297560E-01 8.297564E-01 1S -513.96838 -513.96838 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 2.62E-07 1.376874E+00 -1.585064E+00 -1.585065E+00 3.01E-06 2.28E-07 8.541136E-01 8.541133E-01 1S -513.96838 -513.96838 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 27 350 27 2.06E-07 2.002400E+00 -6.492658E-01 -6.492657E-01 1.53E-06 -1.27E-07 8.297562E-01 8.297563E-01 1S -513.96838 -513.96838 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 8.90E-08 1.339200E+00 -1.697007E+00 -1.697008E+00 9.88E-07 7.49E-08 8.541135E-01 8.541134E-01 1S -513.96838 -513.96838 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 7.06E-08 2.002400E+00 -6.492658E-01 -6.492657E-01 5.00E-07 -4.15E-08 8.297562E-01 8.297562E-01 1S -513.96838 -513.96838 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= 2.50000 R*V= -2.01183 V= -0.80473 FOR SPIN 2 R-MT= 2.50000 R*V= -2.01183 V= -0.80473 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1396838E+02 5.4314123E-05 4.5952335E-03 5.8452318E-02 2.5979117E+01 1S 1.000 -5.1396838E+02 5.4314123E-05 4.5952335E-03 5.8452318E-02 2.5979117E+01 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056971E-02 2.6670724E-01 5.5807902E+00 2S 1.000 -5.9856448E+01 1.2350390E-02 8.4056971E-02 2.6670724E-01 5.5807902E+00 2P* 1.000 -5.1562227E+01 9.1801652E-03 6.7056841E-02 2.3340070E-01 5.5264838E+00 2P* 1.000 -5.1562227E+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 -6.5729830E+00 9.6268375E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3S 1.000 -6.5729830E+00 9.6268375E-01 7.6674426E-01 8.1430241E-01 1.7428649E+00 3P* 1.000 -4.1616163E+00 1.3593377E+00 8.7181289E-01 8.5837224E-01 1.6101151E+00 3P* 1.000 -4.1616163E+00 1.3593377E+00 8.7181289E-01 8.5837224E-01 1.6101151E+00 3P 2.000 -4.0499695E+00 1.4241896E+00 8.9185762E-01 8.6814642E-01 1.5872004E+00 5.7483576E+01 3P 2.000 -4.0499695E+00 1.4241896E+00 8.9185762E-01 8.6814642E-01 1.5872004E+00 5.7483576E+01 3D* 2.000 -2.8487334E-01 2.0119585E+01 2.3139436E+00 1.2688125E+00 1.1374492E+00 4.4584162E+00 3D* 2.000 -2.8487334E-01 2.0119585E+01 2.3139436E+00 1.2688125E+00 1.1374492E+00 4.4584162E+00 3D 1.500 -2.7490051E-01 2.1219125E+01 2.3650190E+00 1.2808538E+00 1.1293780E+00 4.3603449E+00 3D 1.500 -2.7490051E-01 2.1219125E+01 2.3650190E+00 1.2808538E+00 1.1293780E+00 4.3603449E+00 4S 0.500 -3.1254194E-01 2.6376662E+02 1.2083872E+01 3.2060679E+00 4.0626268E-01 4S 0.500 -3.1254194E-01 2.6376662E+02 1.2083872E+01 3.2060679E+00 4.0626268E-01 TOTAL CHARGE FOR SPIN 1 : 13.0000000000295 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 12.3718119911603 TOTAL CHARGE FOR SPIN 2 : 13.0000000000295 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 12.3718119911603 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: 10.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 10.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -2545.021213 SUM OF EI:-1.4932980E+03 NUC:-6.0987554E+03 COUL:-3.9289050E+03 V-XC SPIN 1:-7.2379724E+01 E-XC SPIN 1:-5.5778716E+01 V-XC SPIN 2:-7.2379724E+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 Sb 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 0.0005/51 AND INCREMENT 0.0158 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -6.5025000E+02 1S 1.000 -6.5025000E+02 2S 1.000 -1.6256250E+02 2S 1.000 -1.6256250E+02 2P* 1.000 -1.6256250E+02 2P* 1.000 -1.6256250E+02 2P 2.000 -1.6256250E+02 2P 2.000 -1.6256250E+02 3S 1.000 -7.2250000E+01 3S 1.000 -7.2250000E+01 3P* 1.000 -7.2250000E+01 3P* 1.000 -7.2250000E+01 3P 2.000 -7.2250000E+01 3P 2.000 -7.2250000E+01 3D* 2.000 -7.2250000E+01 3D* 2.000 -7.2250000E+01 3D 3.000 -7.2250000E+01 3D 3.000 -7.2250000E+01 4S 1.000 -4.0640625E+01 4S 1.000 -4.0640625E+01 4P* 1.000 -4.0640625E+01 4P* 1.000 -4.0640625E+01 4P 2.000 -4.0640625E+01 4P 2.000 -4.0640625E+01 4D* 2.000 -4.0640625E+01 N 4D* 2.000 -4.0640625E+01 N 4D 3.000 -4.0640625E+01 N 4D 3.000 -4.0640625E+01 N 5S 1.000 -2.6010000E+01 N 5S 1.000 -2.6010000E+01 N 5P* 1.000 -2.6010000E+01 N 5P* 1.000 -2.6010000E+01 N 5P 0.500 -2.6010000E+01 N 5P 0.500 -2.6010000E+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 905 RADIAL MESH POINTS REACH UP TO 16.1248853151581 A.U. Sb RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.88E-01 2.788001E+00 -6.858834E-01 -3.633470E-01 9.82E-01 -1.00E+00 0.000000E+00 1.011683E+00 1S -2209.91781 -2209.91781 2S -338.74153 -338.74153 2P* -317.19292 -317.19292 2P -298.99216 -298.99216 3S -67.76699 -67.76699 3P* -59.02669 -59.02669 3P -55.60402 -55.60402 3D* -40.24625 -40.24625 3D -39.52847 -39.52847 4S -12.07765 -12.07765 4P* -9.09489 -9.09489 4P -8.46874 -8.46874 4D* -3.70977 -3.70977 4D -3.61656 -3.61656 5S -1.67257 -1.67257 5P* -0.99325 -0.99325 5P -0.92170 -0.92170 2 350 2 5.09E-01 2.970023E+00 -5.172379E-01 -3.427957E-01 2.87E-01 6.10E-02 6.008905E-01 5.398817E-01 1S -2214.41158 -2214.41158 2S -338.25171 -338.25171 2P* -316.62351 -316.62351 2P -298.32709 -298.32709 3S -66.97119 -66.97119 3P* -58.17211 -58.17211 3P -54.75548 -54.75548 3D* -39.25925 -39.25925 3D -38.54522 -38.54522 4S -11.46392 -11.46392 4P* -8.47777 -8.47777 4P -7.85501 -7.85501 4D* -3.11529 -3.11529 4D -3.02441 -3.02441 5S -1.33701 -1.33701 5P* -0.71565 -0.71565 5P -0.65726 -0.65726 3 350 3 7.49E-02 3.214351E+00 -3.356657E-01 -3.122661E-01 4.36E-01 5.68E-02 5.915041E-01 5.347313E-01 1S -2225.56148 -2225.56148 2S -338.69136 -338.69136 2P* -316.61320 -316.61320 2P -298.14984 -298.14984 3S -66.57967 -66.57967 3P* -57.64725 -57.64725 3P -54.22435 -54.22435 3D* -38.56216 -38.56216 3D -37.85135 -37.85135 4S -11.03988 -11.03988 4P* -8.02066 -8.02066 4P -7.38912 -7.38912 4D* -2.62583 -2.62583 4D -2.53417 -2.53417 5S -0.98715 -0.98715 5P* -0.41795 -0.41795 5P -0.37100 -0.37100 4 350 4 1.08E-02 3.265577E+00 -3.069202E-01 -3.102783E-01 1.25E-01 1.75E-02 5.347313E-01 5.172384E-01 1S -2225.68782 -2225.68782 2S -338.47637 -338.47637 2P* -316.56752 -316.56752 2P -298.07229 -298.07229 3S -66.34468 -66.34468 3P* -57.41650 -57.41650 3P -54.00163 -54.00163 3D* -38.26736 -38.26736 3D -37.55821 -37.55821 4S -10.89769 -10.89769 4P* -7.88067 -7.88067 4P -7.24971 -7.24971 4D* -2.48700 -2.48700 4D -2.39577 -2.39577 5S -0.92079 -0.92079 5P* -0.36841 -0.36841 5P -0.32460 -0.32460 5 350 5 2.61E-03 2.380269E+00 -6.582473E-01 -6.599683E-01 1.60E-02 -1.60E-03 5.392527E-01 5.408485E-01 1S -2225.82581 -2225.82581 2S -338.54179 -338.54179 2P* -316.67281 -316.67281 2P -298.17019 -298.17019 3S -66.36459 -66.36459 3P* -57.44075 -57.44075 3P -54.02503 -54.02503 3D* -38.28369 -38.28369 3D -37.57417 -37.57417 4S -10.90787 -10.90787 4P* -7.89125 -7.89125 4P -7.26010 -7.26010 4D* -2.49561 -2.49561 4D -2.40431 -2.40431 5S -0.92741 -0.92741 5P* -0.37386 -0.37386 5P -0.32981 -0.32981 6 350 6 6.69E-04 2.306177E+00 -7.098679E-01 -7.103433E-01 5.14E-03 4.65E-04 1.528414E-01 1.523767E-01 1S -2225.87980 -2225.87980 2S -338.58578 -338.58578 2P* -316.74133 -316.74133 2P -298.23432 -298.23432 3S -66.37152 -66.37152 3P* -57.44817 -57.44817 3P -54.03265 -54.03265 3D* -38.28427 -38.28427 3D -37.57455 -37.57455 4S -10.91011 -10.91011 4P* -7.89333 -7.89333 4P -7.26219 -7.26219 4D* -2.49661 -2.49661 4D -2.40529 -2.40529 5S -0.92936 -0.92936 5P* -0.37560 -0.37560 5P -0.33150 -0.33150 7 350 7 1.94E-04 3.114296E+00 -3.473767E-01 -3.473092E-01 1.30E-03 1.75E-04 1.523767E-01 1.522019E-01 1S -2225.88593 -2225.88593 2S -338.59253 -338.59253 2P* -316.75169 -316.75169 2P -298.24396 -298.24396 3S -66.37102 -66.37102 3P* -57.44727 -57.44727 3P -54.03196 -54.03196 3D* -38.28185 -38.28185 3D -37.57212 -37.57212 4S -10.91024 -10.91024 4P* -7.89334 -7.89334 4P -7.26223 -7.26223 4D* -2.49650 -2.49650 4D -2.40518 -2.40518 5S -0.92988 -0.92988 5P* -0.37605 -0.37605 5P -0.33193 -0.33193 8 350 8 1.61E-04 3.114296E+00 -3.473514E-01 -3.472956E-01 2.11E-04 6.94E-05 3.867684E-01 3.866989E-01 1S -2225.88905 -2225.88905 2S -338.58955 -338.58955 2P* -316.75041 -316.75041 2P -298.24227 -298.24227 3S -66.36857 -66.36857 3P* -57.44462 -57.44462 3P -54.02948 -54.02948 3D* -38.27806 -38.27806 3D -37.56838 -37.56838 4S -10.90988 -10.90988 4P* -7.89292 -7.89292 4P -7.26180 -7.26180 4D* -2.49599 -2.49599 4D -2.40467 -2.40467 5S -0.92990 -0.92990 5P* -0.37605 -0.37605 5P -0.33193 -0.33193 9 350 9 1.04E-04 2.788001E+00 -4.538321E-01 -4.537850E-01 1.15E-04 -4.07E-05 5.042203E-01 5.042610E-01 1S -2225.89207 -2225.89207 2S -338.59172 -338.59172 2P* -316.75270 -316.75270 2P -298.24452 -298.24452 3S -66.36926 -66.36926 3P* -57.44532 -57.44532 3P -54.03016 -54.03016 3D* -38.27884 -38.27884 3D -37.56914 -37.56914 4S -10.91027 -10.91027 4P* -7.89328 -7.89328 4P -7.26215 -7.26215 4D* -2.49627 -2.49627 4D -2.40494 -2.40494 5S -0.92995 -0.92995 5P* -0.37606 -0.37606 5P -0.33194 -0.33194 10 350 10 4.16E-05 2.788001E+00 -4.538144E-01 -4.537956E-01 1.13E-04 1.48E-05 4.952800E-01 4.952652E-01 1S -2225.89117 -2225.89117 2S -338.59115 -338.59115 2P* -316.75207 -316.75207 2P -298.24391 -298.24391 3S -66.36896 -66.36896 3P* -57.44502 -57.44502 3P -54.02987 -54.02987 3D* -38.27855 -38.27855 3D -37.56885 -37.56885 4S -10.91009 -10.91009 4P* -7.89312 -7.89312 4P -7.26199 -7.26199 4D* -2.49614 -2.49614 4D -2.40481 -2.40481 5S -0.92990 -0.92990 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 11 350 11 1.63E-05 3.265577E+00 -3.089934E-01 -3.089985E-01 1.32E-05 3.75E-06 5.193556E-01 5.193519E-01 1S -2225.89106 -2225.89106 2S -338.59108 -338.59108 2P* -316.75199 -316.75199 2P -298.24383 -298.24383 3S -66.36892 -66.36892 3P* -57.44498 -57.44498 3P -54.02983 -54.02983 3D* -38.27852 -38.27852 3D -37.56882 -37.56882 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 12 350 12 4.69E-06 1.481238E+00 -2.059498E+00 -2.059507E+00 1.46E-06 1.03E-06 5.515994E-01 5.515984E-01 1S -2225.89111 -2225.89111 2S -338.59111 -338.59111 2P* -316.75203 -316.75203 2P -298.24386 -298.24386 3S -66.36893 -66.36893 3P* -57.44499 -57.44499 3P -54.02983 -54.02983 3D* -38.27853 -38.27853 3D -37.56883 -37.56883 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 13 350 13 1.07E-06 2.576081E+00 -5.475970E-01 -5.475964E-01 1.15E-06 -3.66E-07 6.176935E-01 6.176938E-01 1S -2225.89111 -2225.89111 2S -338.59112 -338.59112 2P* -316.75203 -316.75203 2P -298.24386 -298.24386 3S -66.36894 -66.36894 3P* -57.44500 -57.44500 3P -54.02984 -54.02984 3D* -38.27854 -38.27854 3D -37.56884 -37.56884 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 14 350 14 5.17E-07 3.163928E+00 -3.340762E-01 -3.340763E-01 1.68E-06 2.89E-07 5.295831E-01 5.295828E-01 1S -2225.89111 -2225.89111 2S -338.59112 -338.59112 2P* -316.75203 -316.75203 2P -298.24387 -298.24387 3S -66.36894 -66.36894 3P* -57.44500 -57.44500 3P -54.02984 -54.02984 3D* -38.27854 -38.27854 3D -37.56884 -37.56884 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 15 350 15 2.27E-07 1.848242E+00 -1.193580E+00 -1.193580E+00 5.99E-07 -8.43E-08 4.768541E-01 4.768542E-01 1S -2225.89111 -2225.89111 2S -338.59112 -338.59112 2P* -316.75204 -316.75204 2P -298.24387 -298.24387 3S -66.36894 -66.36894 3P* -57.44500 -57.44500 3P -54.02984 -54.02984 3D* -38.27854 -38.27854 3D -37.56884 -37.56884 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 16 350 16 1.29E-07 3.163928E+00 -3.340763E-01 -3.340763E-01 2.15E-08 2.02E-08 5.635212E-01 5.635211E-01 1S -2225.89111 -2225.89111 2S -338.59112 -338.59112 2P* -316.75204 -316.75204 2P -298.24387 -298.24387 3S -66.36894 -66.36894 3P* -57.44500 -57.44500 3P -54.02984 -54.02984 3D* -38.27854 -38.27854 3D -37.56884 -37.56884 4S -10.91006 -10.91006 4P* -7.89309 -7.89309 4P -7.26196 -7.26196 4D* -2.49612 -2.49612 4D -2.40479 -2.40479 5S -0.92989 -0.92989 5P* -0.37602 -0.37602 5P -0.33190 -0.33190 Sb RHFS FOR SPIN 1 R-MT= 2.27000 R*V= -3.34578 V= -1.47391 FOR SPIN 2 R-MT= 2.27000 R*V= -3.34578 V= -1.47391 Sb RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.2258911E+03 3.1247903E-06 1.0938661E-03 2.8419685E-02 5.4330575E+01 1S 1.000 -2.2258911E+03 3.1247903E-06 1.0938661E-03 2.8419685E-02 5.4330575E+01 2S 1.000 -3.3859112E+02 5.3868325E-04 1.7668536E-02 1.2220709E-01 1.2625661E+01 2S 1.000 -3.3859112E+02 5.3868325E-04 1.7668536E-02 1.2220709E-01 1.2625661E+01 2P* 1.000 -3.1675204E+02 3.4617649E-04 1.3110286E-02 1.0325691E-01 1.2606988E+01 2P* 1.000 -3.1675204E+02 3.4617649E-04 1.3110286E-02 1.0325691E-01 1.2606988E+01 2P 2.000 -2.9824387E+02 4.0965982E-04 1.4408939E-02 1.0873576E-01 1.1702119E+01 4.5962827E+03 2P 2.000 -2.9824387E+02 4.0965982E-04 1.4408939E-02 1.0873576E-01 1.1702119E+01 4.5962827E+03 3S 1.000 -6.6368937E+01 2.3778102E-02 1.2481468E-01 3.3024161E-01 4.4765593E+00 3S 1.000 -6.6368937E+01 2.3778102E-02 1.2481468E-01 3.3024161E-01 4.4765593E+00 3P* 1.000 -5.7444998E+01 2.2940559E-02 1.1965778E-01 3.2083245E-01 4.3852928E+00 3P* 1.000 -5.7444998E+01 2.2940559E-02 1.1965778E-01 3.2083245E-01 4.3852928E+00 3P 2.000 -5.4029843E+01 2.6157302E-02 1.2802618E-01 3.3214481E-01 4.1635310E+00 8.6528011E+02 3P 2.000 -5.4029843E+01 2.6157302E-02 1.2802618E-01 3.3214481E-01 4.1635310E+00 8.6528011E+02 3D* 2.000 -3.8278539E+01 2.1987999E-02 1.0920575E-01 3.0333578E-01 4.0123275E+00 1.3679424E+02 3D* 2.000 -3.8278539E+01 2.1987999E-02 1.0920575E-01 3.0333578E-01 4.0123275E+00 1.3679424E+02 3D 3.000 -3.7568841E+01 2.2915024E-02 1.1166060E-01 3.0692685E-01 3.9551302E+00 1.2729325E+02 3D 3.000 -3.7568841E+01 2.2915024E-02 1.1166060E-01 3.0692685E-01 3.9551302E+00 1.2729325E+02 4S 1.000 -1.0910061E+01 7.4313406E-01 7.0752563E-01 7.9085000E-01 1.7698643E+00 4S 1.000 -1.0910061E+01 7.4313406E-01 7.0752563E-01 7.9085000E-01 1.7698643E+00 4P* 1.000 -7.8930891E+00 9.6598368E-01 7.9151268E-01 8.3256668E-01 1.6550137E+00 4P* 1.000 -7.8930891E+00 9.6598368E-01 7.9151268E-01 8.3256668E-01 1.6550137E+00 4P 2.000 -7.2619633E+00 1.1109100E+00 8.4795800E-01 8.6171433E-01 1.5832821E+00 1.5993651E+02 4P 2.000 -7.2619633E+00 1.1109100E+00 8.4795800E-01 8.6171433E-01 1.5832821E+00 1.5993651E+02 4D* 2.000 -2.4961186E+00 2.7651914E+00 1.2373368E+00 1.0230194E+00 1.3049265E+00 1.8044864E+01 4D* 2.000 -2.4961186E+00 2.7651914E+00 1.2373368E+00 1.0230194E+00 1.3049265E+00 1.8044864E+01 4D 3.000 -2.4047943E+00 2.9237940E+00 1.2704256E+00 1.0363498E+00 1.2862037E+00 1.6601945E+01 4D 3.000 -2.4047943E+00 2.9237940E+00 1.2704256E+00 1.0363498E+00 1.2862037E+00 1.6601945E+01 5S 1.000 -9.2988776E-01 5.1418002E+01 5.6784912E+00 2.2321099E+00 5.8144283E-01 5S 1.000 -9.2988776E-01 5.1418002E+01 5.6784912E+00 2.2321099E+00 5.8144283E-01 5P* 1.000 -3.7601968E-01 1.5599318E+02 9.3919918E+00 2.8379092E+00 4.5480614E-01 5P* 1.000 -3.7601968E-01 1.5599318E+02 9.3919918E+00 2.8379092E+00 4.5480614E-01 5P 0.500 -3.3189853E-01 1.9216821E+02 1.0386958E+01 2.9820334E+00 4.3133133E-01 1.0960954E+01 5P 0.500 -3.3189853E-01 1.9216821E+02 1.0386958E+01 2.9820334E+00 4.3133133E-01 1.0960954E+01 TOTAL CHARGE FOR SPIN 1 : 25.5000000000139 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 23.9912213811305 TOTAL CHARGE FOR SPIN 2 : 25.5000000000139 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 23.9912213811304 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: 30.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 29.999736 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000264 TOTAL ENERGY (RYD): -12967.038412 SUM OF EI:-7.8917296E+03 NUC:-3.1489081E+04 COUL:-2.1130247E+04 V-XC SPIN 1:-2.2266506E+02 E-XC SPIN 1:-1.7061097E+02 V-XC SPIN 2:-2.2266506E+02 E-XC SPIN 2:-1.7061097E+02 Sb 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