Ru 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 0.0004/44 AND INCREMENT 0.0159 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -4.8400000E+02 1S 1.000 -4.8400000E+02 2S 1.000 -1.2100000E+02 2S 1.000 -1.2100000E+02 2P* 1.000 -1.2100000E+02 2P* 1.000 -1.2100000E+02 2P 2.000 -1.2100000E+02 2P 2.000 -1.2100000E+02 3S 1.000 -5.3777778E+01 3S 1.000 -5.3777778E+01 3P* 1.000 -5.3777778E+01 3P* 1.000 -5.3777778E+01 3P 2.000 -5.3777778E+01 3P 2.000 -5.3777778E+01 3D* 2.000 -5.3777778E+01 3D* 2.000 -5.3777778E+01 3D 3.000 -5.3777778E+01 3D 3.000 -5.3777778E+01 4S 1.000 -3.0250000E+01 4S 1.000 -3.0250000E+01 4P* 1.000 -3.0250000E+01 4P* 1.000 -3.0250000E+01 4P 2.000 -3.0250000E+01 4P 2.000 -3.0250000E+01 4D* 2.000 -3.0250000E+01 N 4D* 2.000 -3.0250000E+01 N 4D 2.000 -3.0250000E+01 N 4D 1.000 -3.0250000E+01 N 5S 1.000 -1.9360000E+01 N 5S 0.000 -1.9360000E+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 901 RADIAL MESH POINTS REACH UP TO 15.9086272790695 A.U. Ru RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.28E+00 2.259832E+00 -1.012150E+00 -4.432945E-01 9.76E-01 -1.00E+00 0.000000E+00 1.005000E+00 1S -1596.97574 -1596.97574 2S -232.43877 -232.43877 2P* -214.95645 -214.95645 2P -205.56048 -205.56048 3S -43.11686 -43.11686 3P* -36.41647 -36.41647 3P -34.76843 -34.76843 3D* -23.00223 -23.00223 3D -22.67785 -22.67785 4S -6.89305 -6.89305 4P* -4.84039 -4.84039 4P -4.57885 -4.57885 4D* -1.49274 -1.49274 4D -1.46232 -1.46232 5S -0.93033 -0.93033 2 350 2 6.83E-01 2.485538E+00 -6.884934E-01 -4.090412E-01 4.15E-01 8.22E-02 5.652281E-01 4.829825E-01 1S -1600.64923 -1600.64842 2S -231.36284 -231.35880 2P* -213.84592 -213.84283 2P -204.38029 -204.37702 3S -41.75210 -41.74941 3P* -35.00714 -35.00411 3P -33.37042 -33.36744 3D* -21.47741 -21.47328 3D -21.15717 -21.15304 4S -6.13136 -6.11352 4P* -4.11062 -4.09174 4P -3.86230 -3.84305 4D* -0.90471 -0.88159 4D -0.87937 -0.85613 5S -0.65348 -0.62788 3 350 3 1.61E-01 2.606709E+00 -4.569445E-01 -3.936274E-01 4.62E-01 5.83E-02 5.866426E-01 5.283797E-01 1S -1610.37753 -1610.37558 2S -231.63051 -231.62347 2P* -213.67716 -213.67187 2P -204.11067 -204.10508 3S -41.15184 -41.14704 3P* -34.29842 -34.29301 3P -32.66061 -32.65532 3D* -20.66431 -20.65693 3D -20.34596 -20.33858 4S -5.75787 -5.72453 4P* -3.72497 -3.68853 4P -3.47713 -3.43959 4D* -0.54257 -0.49088 4D -0.51850 -0.46634 5S -0.39957 -0.33770 4 350 4 4.39E-02 2.777508E+00 -3.455972E-01 -3.614667E-01 3.41E-01 3.48E-02 5.283797E-01 4.935564E-01 1S -1611.23072 -1611.22928 2S -231.46034 -231.45180 2P* -213.73201 -213.72566 2P -204.12585 -204.11912 3S -40.78351 -40.77791 3P* -33.94930 -33.94294 3P -32.31527 -32.30909 3D* -20.26017 -20.25133 3D -19.94251 -19.93369 4S -5.58929 -5.54766 4P* -3.56216 -3.51664 4P -3.31473 -3.26782 4D* -0.39458 -0.33110 4D -0.37143 -0.30741 5S -0.32233 -0.24908 5 350 5 1.35E-02 2.733787E+00 -3.683831E-01 -3.734107E-01 5.66E-02 -4.76E-03 5.297978E-01 5.345559E-01 1S -1611.46789 -1611.46658 2S -231.55591 -231.54716 2P* -213.89338 -213.88690 2P -204.27753 -204.27065 3S -40.79708 -40.79149 3P* -33.96781 -33.96146 3P -32.33373 -32.32755 3D* -20.26449 -20.25560 3D -19.94660 -19.93772 4S -5.60997 -5.56774 4P* -3.58293 -3.53698 4P -3.33529 -3.28802 4D* -0.41140 -0.34859 4D -0.38812 -0.32481 5S -0.33394 -0.26223 6 350 6 2.45E-03 2.733787E+00 -3.719977E-01 -3.729130E-01 1.68E-02 -1.73E-03 5.494452E-01 5.511786E-01 1S -1611.53014 -1611.52891 2S -231.63304 -231.62405 2P* -214.01387 -214.00720 2P -204.39259 -204.38551 3S -40.80084 -40.79521 3P* -33.97233 -33.96594 3P -32.33879 -32.33256 3D* -20.25854 -20.24954 3D -19.94043 -19.93145 4S -5.61789 -5.57463 4P* -3.59041 -3.54354 4P -3.34276 -3.29459 4D* -0.41671 -0.35359 4D -0.39339 -0.32978 5S -0.33873 -0.26663 7 350 7 6.68E-04 2.189247E+00 -6.602554E-01 -6.606967E-01 3.52E-03 -5.20E-04 5.149654E-01 5.154850E-01 1S -1611.51898 -1611.51778 2S -231.63484 -231.62526 2P* -214.02347 -214.01643 2P -204.40109 -204.39358 3S -40.78142 -40.77593 3P* -33.95158 -33.94526 3P -32.31902 -32.31292 3D* -20.23489 -20.22575 3D -19.91687 -19.90776 4S -5.61890 -5.57496 4P* -3.59127 -3.54376 4P -3.34366 -3.29487 4D* -0.41758 -0.35407 4D -0.39425 -0.33026 5S -0.33993 -0.26741 8 350 8 1.50E-03 2.733787E+00 -3.730060E-01 -3.724476E-01 5.45E-03 -6.45E-04 7.104510E-01 7.110960E-01 1S -1611.53133 -1611.53014 2S -231.64923 -231.63987 2P* -214.04080 -214.03390 2P -204.41807 -204.41072 3S -40.78875 -40.78316 3P* -33.95911 -33.95272 3P -32.32637 -32.32017 3D* -20.24202 -20.23289 3D -19.92394 -19.91483 4S -5.62253 -5.57831 4P* -3.59460 -3.54681 4P -3.34692 -3.29785 4D* -0.41961 -0.35591 4D -0.39624 -0.33206 5S -0.34053 -0.26793 9 350 9 2.18E-04 1.472405E+00 -1.959344E+00 -1.959771E+00 4.00E-03 3.52E-04 7.215069E-01 7.211546E-01 1S -1611.52615 -1611.52496 2S -231.64347 -231.63416 2P* -214.03412 -214.02724 2P -204.41150 -204.40418 3S -40.78525 -40.77963 3P* -33.95554 -33.94912 3P -32.32281 -32.31658 3D* -20.23853 -20.22940 3D -19.92046 -19.91135 4S -5.62034 -5.57613 4P* -3.59257 -3.54478 4P -3.34495 -3.29588 4D* -0.41827 -0.35456 4D -0.39493 -0.33073 5S -0.34008 -0.26749 10 350 10 8.63E-05 1.472405E+00 -1.959504E+00 -1.959674E+00 3.47E-04 -3.56E-05 8.035113E-01 8.035469E-01 1S -1611.52655 -1611.52536 2S -231.64352 -231.63425 2P* -214.03386 -214.02701 2P -204.41127 -204.40398 3S -40.78554 -40.77990 3P* -33.95579 -33.94937 3P -32.32305 -32.31681 3D* -20.23882 -20.22969 3D -19.92075 -19.91164 4S -5.62047 -5.57628 4P* -3.59270 -3.54493 4P -3.34509 -3.29603 4D* -0.41837 -0.35467 4D -0.39502 -0.33085 5S -0.34008 -0.26751 11 350 11 4.74E-05 2.446413E+00 -5.423473E-01 -5.423216E-01 5.49E-05 1.48E-05 5.021247E-01 5.021099E-01 1S -1611.52634 -1611.52516 2S -231.64291 -231.63370 2P* -214.03281 -214.02599 2P -204.41026 -204.40302 3S -40.78546 -40.77980 3P* -33.95566 -33.94921 3P -32.32292 -32.31665 3D* -20.23873 -20.22960 3D -19.92066 -19.91155 4S -5.62045 -5.57627 4P* -3.59268 -3.54492 4P -3.34508 -3.29602 4D* -0.41837 -0.35468 4D -0.39502 -0.33085 5S -0.34007 -0.26749 12 350 12 9.80E-06 3.054918E+00 -3.306121E-01 -3.306154E-01 8.87E-05 2.44E-05 5.128788E-01 5.128544E-01 1S -1611.52701 -1611.52583 2S -231.64324 -231.63402 2P* -214.03312 -214.02629 2P -204.41056 -204.40331 3S -40.78560 -40.77994 3P* -33.95579 -33.94935 3P -32.32304 -32.31678 3D* -20.23887 -20.22974 3D -19.92079 -19.91168 4S -5.62040 -5.57624 4P* -3.59264 -3.54490 4P -3.34504 -3.29601 4D* -0.41834 -0.35467 4D -0.39500 -0.33084 5S -0.34004 -0.26747 13 350 13 3.76E-06 3.054918E+00 -3.306146E-01 -3.306158E-01 1.16E-05 2.00E-06 7.046400E-01 7.046380E-01 1S -1611.52686 -1611.52568 2S -231.64314 -231.63392 2P* -214.03302 -214.02619 2P -204.41046 -204.40322 3S -40.78556 -40.77990 3P* -33.95575 -33.94931 3P -32.32300 -32.31674 3D* -20.23882 -20.22969 3D -19.92074 -19.91164 4S -5.62040 -5.57624 4P* -3.59264 -3.54490 4P -3.34504 -3.29601 4D* -0.41834 -0.35467 4D -0.39500 -0.33084 5S -0.34004 -0.26747 14 350 14 2.32E-06 2.690754E+00 -3.878118E-01 -3.878109E-01 1.86E-05 1.24E-06 1.761398E-01 1.761386E-01 1S -1611.52686 -1611.52568 2S -231.64314 -231.63392 2P* -214.03302 -214.02619 2P -204.41046 -204.40322 3S -40.78557 -40.77991 3P* -33.95576 -33.94932 3P -32.32302 -32.31675 3D* -20.23883 -20.22970 3D -19.92076 -19.91165 4S -5.62041 -5.57625 4P* -3.59265 -3.54491 4P -3.34505 -3.29602 4D* -0.41835 -0.35468 4D -0.39500 -0.33085 5S -0.34004 -0.26747 15 350 15 4.99E-07 2.407903E+00 -5.626809E-01 -5.626807E-01 5.68E-06 -3.64E-07 1.898816E-01 1.898819E-01 1S -1611.52686 -1611.52568 2S -231.64313 -231.63392 2P* -214.03301 -214.02619 2P -204.41045 -204.40321 3S -40.78557 -40.77991 3P* -33.95576 -33.94932 3P -32.32302 -32.31675 3D* -20.23883 -20.22970 3D -19.92076 -19.91165 4S -5.62040 -5.57625 4P* -3.59265 -3.54491 4P -3.34505 -3.29602 4D* -0.41835 -0.35468 4D -0.39500 -0.33085 5S -0.34004 -0.26747 16 350 16 2.68E-07 1.568881E+00 -1.626427E+00 -1.626427E+00 6.79E-07 -7.01E-08 8.164175E-01 8.164176E-01 1S -1611.52686 -1611.52568 2S -231.64313 -231.63392 2P* -214.03301 -214.02618 2P -204.41045 -204.40321 3S -40.78558 -40.77991 3P* -33.95576 -33.94932 3P -32.32302 -32.31675 3D* -20.23883 -20.22971 3D -19.92076 -19.91165 4S -5.62040 -5.57625 4P* -3.59265 -3.54491 4P -3.34505 -3.29602 4D* -0.41835 -0.35468 4D -0.39500 -0.33085 5S -0.34004 -0.26747 17 350 17 1.93E-07 3.054918E+00 -3.306155E-01 -3.306155E-01 6.35E-07 -8.09E-08 9.295037E-01 9.295038E-01 1S -1611.52686 -1611.52568 2S -231.64313 -231.63392 2P* -214.03301 -214.02618 2P -204.41045 -204.40321 3S -40.78558 -40.77991 3P* -33.95576 -33.94932 3P -32.32302 -32.31675 3D* -20.23883 -20.22971 3D -19.92076 -19.91165 4S -5.62040 -5.57625 4P* -3.59265 -3.54491 4P -3.34505 -3.29602 4D* -0.41835 -0.35468 4D -0.39500 -0.33085 5S -0.34004 -0.26747 18 350 18 1.45E-07 3.054918E+00 -3.306155E-01 -3.306155E-01 1.23E-07 -1.77E-08 2.364934E-01 2.364934E-01 1S -1611.52686 -1611.52568 2S -231.64313 -231.63392 2P* -214.03301 -214.02618 2P -204.41045 -204.40321 3S -40.78558 -40.77991 3P* -33.95576 -33.94932 3P -32.32302 -32.31675 3D* -20.23883 -20.22971 3D -19.92076 -19.91165 4S -5.62040 -5.57625 4P* -3.59265 -3.54491 4P -3.34505 -3.29602 4D* -0.41835 -0.35468 4D -0.39500 -0.33085 5S -0.34004 -0.26747 Ru RHFS FOR SPIN 1 R-MT= 2.37000 R*V= -2.76800 V= -1.16793 FOR SPIN 2 R-MT= 2.37000 R*V= -2.54085 V= -1.07209 Ru RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.6115269E+03 5.9084382E-06 1.5095064E-03 3.3434702E-02 4.5879699E+01 1S 1.000 -1.6115257E+03 5.9084296E-06 1.5095064E-03 3.3434708E-02 4.5879681E+01 2S 1.000 -2.3164313E+02 1.0744474E-03 2.4951151E-02 1.4531499E-01 1.0494718E+01 2S 1.000 -2.3163392E+02 1.0743983E-03 2.4950493E-02 1.4531299E-01 1.0494903E+01 2P* 1.000 -2.1403301E+02 7.0796956E-04 1.8762013E-02 1.2361516E-01 1.0472285E+01 2P* 1.000 -2.1402618E+02 7.0791703E-04 1.8761270E-02 1.2361276E-01 1.0472466E+01 2P 2.000 -2.0441045E+02 8.0161783E-04 2.0110201E-02 1.2838813E-01 9.9204560E+00 2.8013820E+03 2P 2.000 -2.0440321E+02 8.0156025E-04 2.0109410E-02 1.2838561E-01 9.9206300E+00 2.8014989E+03 3S 1.000 -4.0785578E+01 5.3131829E-02 1.8555133E-01 4.0244107E-01 3.6249968E+00 3S 1.000 -4.0779915E+01 5.3112214E-02 1.8553494E-01 4.0243159E-01 3.6248958E+00 3P* 1.000 -3.3955765E+01 5.3982158E-02 1.8224342E-01 3.9565170E-01 3.5265547E+00 3P* 1.000 -3.3949322E+01 5.3955068E-02 1.8222102E-01 3.9563831E-01 3.5264655E+00 3P 2.000 -3.2323021E+01 5.9753707E-02 1.9197565E-01 4.0631021E-01 3.3933832E+00 4.8233768E+02 3P 2.000 -3.2316753E+01 5.9716800E-02 1.9194302E-01 4.0628796E-01 3.3933582E+00 4.8229572E+02 3D* 2.000 -2.0238833E+01 5.8532164E-02 1.7497978E-01 3.8212805E-01 3.2157935E+00 7.2033574E+01 3D* 2.000 -2.0229707E+01 5.8467500E-02 1.7493025E-01 3.8209561E-01 3.2158234E+00 7.2030241E+01 3D 3.000 -1.9920760E+01 6.0473224E-02 1.7802852E-01 3.8560333E-01 3.1812916E+00 6.8340095E+01 3D 3.000 -1.9911651E+01 6.0403082E-02 1.7797431E-01 3.8556717E-01 3.1813380E+00 6.8337475E+01 4S 1.000 -5.6204041E+00 2.1104558E+00 1.1794418E+00 1.0197431E+00 1.3489517E+00 4S 1.000 -5.5762453E+00 2.0963049E+00 1.1761090E+00 1.0183852E+00 1.3510012E+00 4P* 1.000 -3.5926457E+00 3.1865309E+00 1.4114221E+00 1.1088658E+00 1.2252276E+00 4P* 1.000 -3.5449069E+00 3.1508959E+00 1.4048616E+00 1.1064828E+00 1.2279643E+00 4P 2.000 -3.3450488E+00 3.5777899E+00 1.4930919E+00 1.1402240E+00 1.1844730E+00 7.3131826E+01 4P 2.000 -3.2960197E+00 3.5348140E+00 1.4856116E+00 1.1375877E+00 1.1872566E+00 7.3519939E+01 4D* 2.000 -4.1834755E-01 3.0374472E+01 3.5980148E+00 1.6940565E+00 8.1302218E-01 5.4818548E+00 4D* 2.000 -3.5467725E-01 3.0124637E+01 3.5516843E+00 1.6813019E+00 8.1990214E-01 5.5914932E+00 4D 2.000 -3.9500095E-01 3.2999483E+01 3.7304623E+00 1.7226334E+00 8.0031914E-01 5.1109032E+00 4D 1.000 -3.3084872E-01 3.2886973E+01 3.6866944E+00 1.7102161E+00 8.0706670E-01 5.2138496E+00 5S 1.000 -3.4004094E-01 2.8400026E+02 1.2916802E+01 3.3424217E+00 3.8331717E-01 5S 0.000 -2.6747394E-01 3.2465535E+02 1.3655576E+01 3.4273468E+00 3.7492354E-01 TOTAL CHARGE FOR SPIN 1 : 23.0000000000033 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 21.4744608346428 TOTAL CHARGE FOR SPIN 2 : 21.0000000000030 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 20.4533388693327 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: 28.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -9063.142280 SUM OF EI:-5.4458238E+03 NUC:-2.1925809E+04 COUL:-1.4528736E+04 V-XC SPIN 1:-1.7562033E+02 E-XC SPIN 1:-1.3469435E+02 V-XC SPIN 2:-1.7294452E+02 E-XC SPIN 2:-1.3265284E+02 Ru 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 Si 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 0.0014/14 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -4.9000000E+01 1S 1.000 -4.9000000E+01 2S 1.000 -1.2250000E+01 2S 1.000 -1.2250000E+01 2P* 1.000 -1.2250000E+01 2P* 1.000 -1.2250000E+01 2P 2.000 -1.2250000E+01 2P 2.000 -1.2250000E+01 3S 1.000 -5.4444444E+00 N 3S 1.000 -5.4444444E+00 N 3P* 1.000 -5.4444444E+00 N 3P* 0.000 -5.4444444E+00 N 3P 1.000 -5.4444444E+00 N 3P 0.000 -5.4444444E+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 941 RADIAL MESH POINTS REACH UP TO 16.1744075094031 A.U. Si RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.64E-01 2.267082E+00 -7.798868E-01 -4.421180E-01 9.28E-01 -1.00E+00 0.000000E+00 1.005156E+00 1S -129.41846 -129.41846 2S -11.89155 -11.89155 2P* -8.90789 -8.90789 2P -8.85944 -8.85944 3S -1.34845 -1.34845 3P* -0.78569 -0.78569 3P -0.78220 -0.78220 2 350 2 4.56E-01 2.416427E+00 -6.033662E-01 -4.145102E-01 3.04E-01 6.32E-02 5.502570E-01 4.870329E-01 1S -129.63054 -129.62566 2S -11.15960 -11.15422 2P* -8.09559 -8.08848 2P -8.04785 -8.04075 3S -1.11980 -1.07584 3P* -0.58828 -0.54737 3P -0.58538 -0.54451 3 350 3 7.50E-02 2.542956E+00 -4.269112E-01 -3.971443E-01 5.15E-01 5.87E-02 4.849764E-01 4.263001E-01 1S -130.85179 -130.84273 2S -10.38505 -10.37455 2P* -7.20534 -7.19154 2P -7.15786 -7.14410 3S -0.87760 -0.76618 3P* -0.37587 -0.26634 3P -0.37344 -0.26394 4 350 4 4.27E-03 3.040305E+00 -3.333609E-01 -3.319437E-01 1.72E-01 1.38E-02 5.082215E-01 4.944338E-01 1S -131.08304 -131.07317 2S -10.24415 -10.23269 2P* -7.05120 -7.03607 2P -7.00370 -6.98861 3S -0.83629 -0.71283 3P* -0.34132 -0.22093 3P -0.33898 -0.21865 5 350 5 2.50E-03 1.182662E+00 -1.954288E+00 -1.959190E+00 2.73E-03 1.39E-03 5.453794E-01 5.439931E-01 1S -131.23093 -131.22064 2S -10.23964 -10.22802 2P* -7.04354 -7.02818 2P -6.99596 -6.98063 3S -0.83508 -0.71155 3P* -0.34039 -0.22040 3P -0.33805 -0.21812 6 350 6 1.18E-03 2.575611E+00 -3.923782E-01 -3.928401E-01 1.79E-03 3.67E-04 4.930726E-01 4.927053E-01 1S -131.23395 -131.22341 2S -10.23697 -10.22524 2P* -7.04060 -7.02507 2P -6.99303 -6.97754 3S -0.83534 -0.71171 3P* -0.34067 -0.22079 3P -0.33833 -0.21851 7 350 7 3.41E-04 2.355543E+00 -4.864354E-01 -4.866016E-01 1.81E-03 1.52E-04 1.947982E-01 1.946463E-01 1S -131.23773 -131.22715 2S -10.23775 -10.22600 2P* -7.04170 -7.02613 2P -6.99411 -6.97859 3S -0.83579 -0.71214 3P* -0.34104 -0.22118 3P -0.33870 -0.21891 8 350 8 1.59E-04 2.355543E+00 -4.865262E-01 -4.866035E-01 1.68E-04 1.48E-05 4.380231E-01 4.380083E-01 1S -131.23760 -131.22703 2S -10.23771 -10.22597 2P* -7.04162 -7.02607 2P -6.99404 -6.97853 3S -0.83573 -0.71212 3P* -0.34099 -0.22115 3P -0.33864 -0.21888 9 350 9 3.72E-05 3.040305E+00 -3.322957E-01 -3.322834E-01 5.19E-05 -2.65E-05 5.492445E-01 5.492710E-01 1S -131.23789 -131.22732 2S -10.23771 -10.22598 2P* -7.04161 -7.02607 2P -6.99403 -6.97853 3S -0.83572 -0.71215 3P* -0.34097 -0.22116 3P -0.33863 -0.21889 10 350 10 1.09E-05 1.970211E+00 -7.313444E-01 -7.313524E-01 4.68E-05 -3.65E-06 1.754717E-01 1.754753E-01 1S -131.23785 -131.22728 2S -10.23769 -10.22596 2P* -7.04158 -7.02604 2P -6.99400 -6.97850 3S -0.83570 -0.71214 3P* -0.34096 -0.22115 3P -0.33861 -0.21888 11 350 11 4.82E-06 1.945232E+00 -7.517678E-01 -7.517714E-01 1.37E-05 -1.36E-06 5.133519E-01 5.133533E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22596 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33862 -0.21888 12 350 12 1.41E-06 1.945232E+00 -7.517703E-01 -7.517714E-01 1.39E-06 -2.86E-07 5.595955E-01 5.595958E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22596 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33862 -0.21888 13 350 13 1.89E-07 2.355543E+00 -4.865987E-01 -4.865986E-01 4.25E-07 -1.53E-07 5.595958E-01 5.595960E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22596 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33862 -0.21888 Si RHFS FOR SPIN 1 R-MT= 2.10000 R*V= -3.02276 V= -1.43941 FOR SPIN 2 R-MT= 2.10000 R*V= -2.66735 V= -1.27017 Si RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.3123787E+02 7.2079087E-04 1.6678470E-02 1.1128276E-01 1.3639117E+01 1S 1.000 -1.3122730E+02 7.2057942E-04 1.6676023E-02 1.1127504E-01 1.3639862E+01 2S 1.000 -1.0237696E+01 2.7626959E-01 3.8568114E-01 5.6791253E-01 2.5820885E+00 2S 1.000 -1.0225964E+01 2.7559665E-01 3.8556528E-01 5.6791091E-01 2.5813464E+00 2P* 1.000 -7.0415940E+00 2.9616833E-01 3.6323530E-01 5.3619691E-01 2.4697777E+00 2P* 1.000 -7.0260522E+00 2.9438976E-01 3.6290195E-01 5.3613810E-01 2.4691672E+00 2P 2.000 -6.9940109E+00 3.0064459E-01 3.6611318E-01 5.3842457E-01 2.4566750E+00 4.7946627E+01 2P 2.000 -6.9785103E+00 2.9878771E-01 3.6575793E-01 5.3835526E-01 2.4560895E+00 4.7907759E+01 3S 1.000 -8.3570307E-01 5.0394232E+01 5.4394995E+00 2.1634862E+00 6.2534285E-01 3S 1.000 -7.1214584E-01 5.2495423E+01 5.4746845E+00 2.1628202E+00 6.3172231E-01 3P* 1.000 -3.4096081E-01 1.5474686E+02 8.9887644E+00 2.7405876E+00 4.9005232E-01 3P* 0.000 -2.2115587E-01 2.0203610E+02 9.9590757E+00 2.8605657E+00 4.7742295E-01 3P 1.000 -3.3861524E-01 1.5674077E+02 9.0451342E+00 2.7491266E+00 4.8835709E-01 2.3962556E+00 3P 0.000 -2.1888128E-01 2.0559882E+02 1.0038142E+01 2.8716366E+00 4.7542241E-01 2.3203840E+00 TOTAL CHARGE FOR SPIN 1 : 8.00000000001252 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 6.17550260614372 TOTAL CHARGE FOR SPIN 2 : 6.00000000001255 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 5.53010334021615 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: 9.997865 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002135 TOTAL ENERGY (RYD): -579.733779 SUM OF EI:-3.2716895E+02 NUC:-1.3843862E+03 COUL:-8.5518208E+02 V-XC SPIN 1:-2.7533087E+01 E-XC SPIN 1:-2.1329797E+01 V-XC SPIN 2:-2.5886552E+01 E-XC SPIN 2:-2.0052634E+01 Si 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