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 0.0138 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= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 921 RADIAL MESH POINTS REACH UP TO 16.2050184220976 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.937357E+00 -1.206962E+00 -5.182107E-01 9.50E-01 -1.00E+00 0.000000E+00 1.012529E+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 7.53E-01 2.133727E+00 -8.259722E-01 -4.711073E-01 4.23E-01 8.45E-02 5.999048E-01 5.153577E-01 1S -507.63593 -507.63507 2S -59.64787 -59.62094 2P* -51.48792 -51.46763 2P -50.59528 -50.57443 3S -7.48339 -7.42268 3P* -5.10318 -5.04334 3P -4.99474 -4.93520 3D* -1.19021 -1.13449 3D -1.17926 -1.12365 4S -0.74597 -0.72194 3 350 3 9.17E-02 1.808258E+00 -8.501175E-01 -7.786834E-01 6.01E-01 9.85E-02 6.096006E-01 5.110743E-01 1S -513.91192 -513.90997 2S -59.90273 -59.85348 2P* -51.48682 -51.44977 2P -50.57556 -50.53742 3S -6.93663 -6.79183 3P* -4.51039 -4.36642 3P -4.39788 -4.25417 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.67E-02 2.517777E+00 -3.804243E-01 -4.075957E-01 4.90E-01 -4.48E-02 1.537476E-01 1.985655E-01 1S -513.82208 -513.82135 2S -59.81766 -59.74703 2P* -51.48064 -51.42827 2P -50.56582 -50.51186 3S -6.70751 -6.52314 3P* -4.29227 -4.11001 3P -4.18014 -3.99860 3D* -0.40177 -0.23861 3D -0.39142 -0.22877 4S -0.35257 -0.28383 5 350 5 8.14E-03 1.041515E+00 -3.166487E+00 -3.140908E+00 3.60E-01 -2.06E-02 8.346320E-01 8.552319E-01 1S -514.15202 -514.15126 2S -60.02972 -59.95605 2P* -51.71917 -51.66448 2P -50.80261 -50.74629 3S -6.81703 -6.63169 3P* -4.40035 -4.21714 3P -4.28724 -4.10479 3D* -0.48782 -0.32145 3D -0.47699 -0.31107 4S -0.37465 -0.30469 6 350 6 1.14E-02 2.415726E+00 -4.257604E-01 -4.306854E-01 7.29E-02 7.68E-03 8.508411E-01 8.431606E-01 1S -514.07765 -514.07691 2S -59.99464 -59.91800 2P* -51.68351 -51.62653 2P -50.76707 -50.70840 3S -6.78696 -6.59997 3P* -4.37117 -4.18648 3P -4.25846 -4.07459 3D* -0.46514 -0.29858 3D -0.45446 -0.28840 4S -0.37242 -0.30324 7 350 7 2.36E-03 2.415726E+00 -4.276072E-01 -4.286208E-01 3.32E-02 -1.96E-03 5.049186E-01 5.068742E-01 1S -514.10069 -514.09995 2S -60.02650 -59.94826 2P* -51.71752 -51.65931 2P -50.80096 -50.74103 3S -6.79994 -6.61217 3P* -4.38370 -4.19831 3P -4.27092 -4.08637 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.382636E+00 -4.406178E-01 -4.416683E-01 5.89E-03 9.17E-04 8.493907E-01 8.484736E-01 1S -514.09659 -514.09585 2S -60.02906 -59.94968 2P* -51.72122 -51.66213 2P -50.80461 -50.74378 3S -6.79787 -6.60948 3P* -4.38175 -4.19579 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.74E-04 2.382636E+00 -4.410117E-01 -4.414418E-01 3.74E-03 5.81E-04 2.063998E-01 2.058186E-01 1S -514.09968 -514.09893 2S -60.03547 -59.95537 2P* -51.72889 -51.66924 2P -50.81222 -50.75083 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27066 -4.08523 3D* -0.47535 -0.30753 3D -0.46462 -0.29731 4S -0.37633 -0.30775 10 350 10 3.65E-04 2.317811E+00 -4.679122E-01 -4.680828E-01 3.23E-04 -1.91E-04 5.224780E-01 5.226693E-01 1S -514.09655 -514.09579 2S -60.03880 -59.95802 2P* -51.73215 -51.67196 2P -50.81550 -50.75355 3S -6.79975 -6.61069 3P* -4.38355 -4.19698 3P -4.27082 -4.08515 3D* -0.47550 -0.30751 3D -0.46477 -0.29730 4S -0.37638 -0.30778 11 350 11 1.27E-04 2.734994E+00 -3.668408E-01 -3.667941E-01 4.23E-04 1.42E-04 8.344994E-01 8.343575E-01 1S -514.09532 -514.09456 2S -60.04155 -59.96015 2P* -51.73513 -51.67447 2P -50.81847 -50.75604 3S -6.79996 -6.61045 3P* -4.38373 -4.19675 3P -4.27100 -4.08494 3D* -0.47566 -0.30739 3D -0.46493 -0.29717 4S -0.37640 -0.30778 12 350 12 1.13E-04 2.734994E+00 -3.668233E-01 -3.667818E-01 9.25E-05 -1.76E-05 5.232506E-01 5.232683E-01 1S -514.09512 -514.09436 2S -60.04164 -59.96019 2P* -51.73520 -51.67450 2P -50.81854 -50.75608 3S -6.80001 -6.61044 3P* -4.38378 -4.19675 3P -4.27105 -4.08494 3D* -0.47570 -0.30740 3D -0.46497 -0.29718 4S -0.37637 -0.30777 13 350 13 4.61E-05 2.660582E+00 -3.876392E-01 -3.876214E-01 1.31E-04 -9.81E-06 1.852151E-01 1.852249E-01 1S -514.09498 -514.09422 2S -60.04158 -59.96012 2P* -51.73513 -51.67443 2P -50.81847 -50.75601 3S -6.79999 -6.61039 3P* -4.38375 -4.19670 3P -4.27102 -4.08489 3D* -0.47568 -0.30736 3D -0.46495 -0.29714 4S -0.37634 -0.30775 14 350 14 5.77E-06 2.483289E+00 -4.046752E-01 -4.046775E-01 7.60E-05 7.46E-06 8.562791E-01 8.562717E-01 1S -514.09501 -514.09425 2S -60.04156 -59.96009 2P* -51.73512 -51.67441 2P -50.81846 -50.75598 3S -6.79998 -6.61036 3P* -4.38375 -4.19667 3P -4.27102 -4.08486 3D* -0.47568 -0.30734 3D -0.46494 -0.29712 4S -0.37634 -0.30775 15 350 15 3.96E-06 2.483289E+00 -4.046761E-01 -4.046777E-01 1.07E-05 -1.74E-06 8.408859E-01 8.408877E-01 1S -514.09505 -514.09429 2S -60.04157 -59.96009 2P* -51.73512 -51.67441 2P -50.81846 -50.75598 3S -6.79999 -6.61036 3P* -4.38376 -4.19667 3P -4.27103 -4.08486 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 16 350 16 1.40E-06 2.697532E+00 -3.770610E-01 -3.770615E-01 8.09E-06 1.44E-06 8.481936E-01 8.481922E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96009 2P* -51.73511 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 17 350 17 8.15E-07 2.483289E+00 -4.451604E-01 -4.451601E-01 4.57E-06 -5.98E-07 8.665217E-01 8.665223E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96009 2P* -51.73512 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19667 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 18 350 18 4.65E-07 1.641842E+00 -1.032403E+00 -1.032404E+00 3.56E-06 3.89E-07 8.343343E-01 8.343339E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 19 350 19 3.09E-07 2.483289E+00 -4.451602E-01 -4.451601E-01 9.91E-07 -1.45E-07 8.827296E-01 8.827297E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 20 350 20 1.98E-07 2.483289E+00 -4.451602E-01 -4.451601E-01 8.71E-07 1.32E-07 8.343338E-01 8.343337E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 21 350 21 9.48E-08 2.483289E+00 -4.046780E-01 -4.046781E-01 1.05E-06 1.74E-07 8.343337E-01 8.343335E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 22 350 22 5.29E-08 2.483289E+00 -4.046781E-01 -4.046781E-01 1.67E-07 -3.27E-08 8.709473E-01 8.709473E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 Fe RHFS FOR SPIN 1 R-MT= 2.35000 R*V= -2.33994 V= -0.99572 FOR SPIN 2 R-MT= 2.35000 R*V= -2.13610 V= -0.90898 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409504E+02 5.4317568E-05 4.5953380E-03 5.8452871E-02 2.5978953E+01 1S 1.000 -5.1409427E+02 5.4315659E-05 4.5953035E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041559E+01 1.2377717E-02 8.4141815E-02 2.6683477E-01 5.5779533E+00 2S 1.000 -5.9960082E+01 1.2325569E-02 8.3982049E-02 2.6659637E-01 5.5831797E+00 2P* 1.000 -5.1735114E+01 9.2072499E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674398E+01 9.1567136E-03 6.6982779E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818455E+01 9.6162873E-03 6.8772358E-02 2.3658611E-01 5.4253576E+00 4.6886462E+02 2P 2.000 -5.0755970E+01 9.5627396E-03 6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999953E+00 9.4835773E-01 7.6227682E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103503E+00 9.5732559E-01 7.6511678E-01 8.1357009E-01 1.7437205E+00 3P* 1.000 -4.3837618E+00 1.3220739E+00 8.6263453E-01 8.5438302E-01 1.6171013E+00 3P* 1.000 -4.1966626E+00 1.3460980E+00 8.6851000E-01 8.5697194E-01 1.6118424E+00 3P 2.000 -4.2710304E+00 1.3837108E+00 8.8210681E-01 8.6395439E-01 1.5943377E+00 5.8047687E+01 3P 2.000 -4.0848508E+00 1.4097404E+00 8.8831908E-01 8.6665854E-01 1.5890111E+00 5.7572373E+01 3D* 2.000 -4.7568290E-01 1.1479196E+01 1.8959582E+00 1.1744478E+00 1.1861879E+00 4.7829802E+00 3D* 2.000 -3.0733208E-01 1.7599481E+01 2.1961075E+00 1.2422661E+00 1.1514576E+00 4.5574215E+00 3D 2.500 -4.6494915E-01 1.1889154E+01 1.9250302E+00 1.1825819E+00 1.1792877E+00 4.6874384E+00 3D 0.000 -2.9711783E-01 1.8489288E+01 2.2410782E+00 1.2532688E+00 1.1436626E+00 4.4594318E+00 4S 1.000 -3.7634229E-01 2.0349904E+02 1.0753933E+01 3.0347136E+00 4.2931961E-01 4S 0.500 -3.0775824E-01 2.6235008E+02 1.2030248E+01 3.1978462E+00 4.0759067E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000000293 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.4897294936842 TOTAL CHARGE FOR SPIN 2 : 11.5000000000294 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9527440147999 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): -2545.132822 SUM OF EI:-1.4967105E+03 NUC:-6.0957535E+03 COUL:-3.9325188E+03 V-XC SPIN 1:-7.6083081E+01 E-XC SPIN 1:-5.8621649E+01 V-XC SPIN 2:-6.8630203E+01 E-XC SPIN 2:-5.2896599E+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 0.0016/33 AND INCREMENT 0.0136 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= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 931 RADIAL MESH POINTS REACH UP TO 16.1746179994724 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.46E+00 1.952196E+00 -1.267662E+00 -5.160768E-01 9.59E-01 -1.00E+00 0.000000E+00 1.005540E+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 7.76E-01 2.207215E+00 -8.054615E-01 -4.534234E-01 4.16E-01 1.27E-01 6.646475E-01 5.372844E-01 1S -852.79317 -852.78753 2S -109.40696 -109.40328 2P* -97.81283 -97.80699 2P -95.19445 -95.18872 3S -15.65798 -15.64992 3P* -11.77023 -11.76112 3P -11.39970 -11.39050 3D* -4.72225 -4.71027 3D -4.66682 -4.65473 4S -1.70912 -1.63999 4P* -0.90606 -0.84094 4P -0.87495 -0.81034 3 350 3 8.02E-02 2.461735E+00 -4.484028E-01 -4.151082E-01 6.12E-01 1.13E-01 6.316464E-01 5.186091E-01 1S -858.59248 -858.58391 2S -108.94535 -108.94016 2P* -97.08591 -97.07732 2P -94.43138 -94.42297 3S -14.26622 -14.25452 3P* -10.33817 -10.32518 3P -9.96915 -9.95613 3D* -3.31585 -3.29722 3D -3.26209 -3.24321 4S -1.18180 -1.02578 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 9.16E-03 3.020717E+00 -3.345689E-01 -3.376615E-01 1.86E-01 2.07E-02 5.474292E-01 5.267331E-01 1S -860.56804 -860.55942 2S -108.98463 -108.97992 2P* -97.19203 -97.18363 2P -94.51741 -94.50922 3S -13.98535 -13.97422 3P* -10.06439 -10.05186 3P -9.69503 -9.68242 3D* -3.03668 -3.01749 3D -2.98336 -2.96386 4S -1.11427 -0.94553 4P* -0.44480 -0.27528 4P -0.42460 -0.25568 5 350 5 5.41E-03 3.020717E+00 -3.357286E-01 -3.375540E-01 9.58E-03 -3.25E-03 3.240143E-01 3.272660E-01 1S -861.15961 -861.14986 2S -109.08668 -109.08126 2P* -97.43404 -97.42327 2P -94.74700 -94.73655 3S -13.96229 -13.95132 3P* -10.05603 -10.04347 3P -9.68597 -9.67331 3D* -3.00831 -2.98911 3D -2.95498 -2.93546 4S -1.11461 -0.94592 4P* -0.44635 -0.27697 4P -0.42610 -0.25732 6 350 6 2.31E-03 1.227686E+00 -2.360705E+00 -2.366179E+00 4.46E-03 1.09E-03 9.923409E-01 9.912520E-01 1S -861.10877 -861.10005 2S -109.17622 -109.17242 2P* -97.53104 -97.52302 2P -94.84360 -94.83583 3S -13.95472 -13.94419 3P* -10.04489 -10.03283 3P -9.67565 -9.66345 3D* -2.99644 -2.97735 3D -2.94309 -2.92366 4S -1.11634 -0.94757 4P* -0.44809 -0.27812 4P -0.42788 -0.25847 7 350 7 1.01E-03 1.211052E+00 -2.436745E+00 -2.439215E+00 3.49E-03 -5.72E-04 5.692617E-01 5.698337E-01 1S -861.08114 -861.07281 2S -109.20389 -109.20050 2P* -97.56347 -97.55620 2P -94.87594 -94.86889 3S -13.95894 -13.94842 3P* -10.04854 -10.03651 3P -9.67940 -9.66723 3D* -2.99927 -2.98013 3D -2.94589 -2.92641 4S -1.11777 -0.94903 4P* -0.44908 -0.27906 4P -0.42884 -0.25938 8 350 8 4.71E-04 1.211052E+00 -2.438285E+00 -2.439435E+00 8.03E-04 1.62E-04 1.002498E+00 1.002336E+00 1S -861.06644 -861.05807 2S -109.19655 -109.19310 2P* -97.55572 -97.54837 2P -94.86830 -94.86118 3S -13.95737 -13.94685 3P* -10.04709 -10.03505 3P -9.67800 -9.66582 3D* -2.99810 -2.97892 3D -2.94473 -2.92521 4S -1.11764 -0.94881 4P* -0.44889 -0.27885 4P -0.42865 -0.25917 9 350 9 1.49E-04 2.395478E+00 -4.606371E-01 -4.605686E-01 4.14E-04 -1.35E-04 6.581702E-01 6.583053E-01 1S -861.06955 -861.06120 2S -109.19786 -109.19441 2P* -97.55686 -97.54952 2P -94.86942 -94.86232 3S -13.95783 -13.94731 3P* -10.04749 -10.03545 3P -9.67841 -9.66623 3D* -2.99850 -2.97931 3D -2.94513 -2.92560 4S -1.11768 -0.94884 4P* -0.44880 -0.27875 4P -0.42855 -0.25906 10 350 10 6.73E-05 3.020717E+00 -3.376157E-01 -3.376384E-01 4.85E-04 5.24E-05 6.197533E-01 6.197010E-01 1S -861.07042 -861.06208 2S -109.19867 -109.19519 2P* -97.55737 -97.55004 2P -94.86995 -94.86285 3S -13.95795 -13.94744 3P* -10.04756 -10.03553 3P -9.67848 -9.66630 3D* -2.99858 -2.97939 3D -2.94521 -2.92568 4S -1.11756 -0.94867 4P* -0.44869 -0.27862 4P -0.42844 -0.25893 11 350 11 3.23E-05 3.020717E+00 -3.376257E-01 -3.376366E-01 1.01E-04 1.02E-05 1.012862E+00 1.012852E+00 1S -861.07034 -861.06200 2S -109.19864 -109.19517 2P* -97.55731 -97.54999 2P -94.86989 -94.86281 3S -13.95796 -13.94747 3P* -10.04755 -10.03554 3P -9.67848 -9.66632 3D* -2.99857 -2.97940 3D -2.94520 -2.92569 4S -1.11758 -0.94870 4P* -0.44871 -0.27865 4P -0.42847 -0.25896 12 350 12 5.58E-06 3.020717E+00 -3.376345E-01 -3.376364E-01 4.62E-05 3.76E-06 1.913789E-01 1.913751E-01 1S -861.07048 -861.06214 2S -109.19875 -109.19528 2P* -97.55743 -97.55011 2P -94.87001 -94.86292 3S -13.95802 -13.94753 3P* -10.04762 -10.03560 3P -9.67854 -9.66638 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 13 350 13 3.22E-06 3.020717E+00 -3.376364E-01 -3.376375E-01 2.82E-06 1.56E-06 5.661150E-01 5.661135E-01 1S -861.07057 -861.06222 2S -109.19880 -109.19533 2P* -97.55749 -97.55017 2P -94.87007 -94.86298 3S -13.95802 -13.94753 3P* -10.04761 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44872 -0.27866 4P -0.42848 -0.25897 14 350 14 1.44E-06 2.860301E+00 -3.855045E-01 -3.855051E-01 4.20E-06 4.66E-07 8.550881E-01 8.550877E-01 1S -861.07062 -861.06227 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 7.01E-07 1.014246E+00 -3.632258E+00 -3.632261E+00 1.84E-06 5.75E-07 1.005539E+00 1.005539E+00 1S -861.07062 -861.06227 2S -109.19883 -109.19536 2P* -97.55753 -97.55020 2P -94.87010 -94.86301 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67854 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 16 350 16 4.63E-07 2.529825E+00 -3.998651E-01 -3.998649E-01 2.09E-06 -3.12E-07 5.975262E-01 5.975266E-01 1S -861.07062 -861.06227 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 17 350 17 2.17E-07 1.634947E+00 -1.302857E+00 -1.302857E+00 6.82E-07 6.73E-08 6.243671E-01 6.243670E-01 1S -861.07062 -861.06227 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 18 350 18 5.65E-08 1.548123E+00 -1.367156E+00 -1.367156E+00 3.53E-07 3.25E-08 6.146968E-01 6.146967E-01 1S -861.07062 -861.06227 2S -109.19884 -109.19537 2P* -97.55754 -97.55021 2P -94.87011 -94.86302 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94525 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 As RHFS FOR SPIN 1 R-MT= 2.09000 R*V= -3.25843 V= -1.55906 FOR SPIN 2 R-MT= 2.09000 R*V= -2.74072 V= -1.31135 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6107062E+02 1.9990254E-05 2.7862404E-03 4.5495381E-02 3.3470438E+01 1S 1.000 -8.6106227E+02 1.9989831E-05 2.7862043E-03 4.5495078E-02 3.3470637E+01 2S 1.000 -1.0919884E+02 4.0678922E-03 4.8424851E-02 2.0250293E-01 7.4163175E+00 2S 1.000 -1.0919537E+02 4.0674976E-03 4.8423541E-02 2.0250149E-01 7.4162136E+00 2P* 1.000 -9.7557535E+01 2.8365240E-03 3.7458651E-02 1.7465104E-01 7.3796559E+00 2P* 1.000 -9.7550210E+01 2.8365281E-03 3.7459692E-02 1.7465468E-01 7.3794354E+00 2P 2.000 -9.4870109E+01 3.0411676E-03 3.8932464E-02 1.7835061E-01 7.1651180E+00 1.0641974E+03 2P 2.000 -9.4863021E+01 3.0411364E-03 3.8933326E-02 1.7835387E-01 7.1649159E+00 1.0641105E+03 3S 1.000 -1.3958027E+01 2.7373161E-01 4.1262907E-01 5.9821532E-01 2.3943639E+00 3S 1.000 -1.3947532E+01 2.7290489E-01 4.1231947E-01 5.9806970E-01 2.3944379E+00 3P* 1.000 -1.0047617E+01 3.3121220E-01 4.3788338E-01 6.1017778E-01 2.2699129E+00 3P* 1.000 -1.0035599E+01 3.2904873E-01 4.3709925E-01 6.0978990E-01 2.2705821E+00 3P 2.000 -9.6785454E+00 3.5493093E-01 4.5320363E-01 6.2083132E-01 2.2183426E+00 1.4737284E+02 3P 2.000 -9.6663786E+00 3.5233320E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744020E+02 3D* 2.000 -2.9986223E+00 8.0766487E-01 5.8266920E-01 6.7782493E-01 1.9125349E+00 1.7221611E+01 3D* 2.000 -2.9794413E+00 7.6512550E-01 5.7242338E-01 6.7329542E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452537E+00 8.3261747E-01 5.9120293E-01 6.8268210E-01 1.8985513E+00 1.6701396E+01 3D 3.000 -2.9257328E+00 7.8758278E-01 5.8046595E-01 6.7795862E-01 1.9055892E+00 1.6805647E+01 4S 1.000 -1.1175930E+00 3.1146449E+01 4.3461860E+00 1.9439161E+00 6.7648198E-01 4S 1.000 -9.4871983E-01 3.1730882E+01 4.3305620E+00 1.9345826E+00 6.8548620E-01 4P* 1.000 -4.4872619E-01 9.6732179E+01 7.2480128E+00 2.4786462E+00 5.2749916E-01 4P* 0.000 -2.7865916E-01 1.2623973E+02 7.9842934E+00 2.5778128E+00 5.1585821E-01 4P 2.000 -4.2847915E-01 1.0483225E+02 7.5374783E+00 2.5271056E+00 5.1660694E-01 8.1146834E+00 4P 0.000 -2.5897339E-01 1.4036419E+02 8.3935635E+00 2.6413496E+00 5.0285637E-01 7.8428761E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000001085 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.7846730336204 TOTAL CHARGE FOR SPIN 2 : 15.0000000001087 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6230635523051 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: 17.999083 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000917 TOTAL ENERGY (RYD): -4521.980865 SUM OF EI:-2.6347208E+03 NUC:-1.0916132E+04 COUL:-7.0407532E+03 V-XC SPIN 1:-1.1047897E+02 E-XC SPIN 1:-8.4909175E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+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