Fe RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0026/26 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6900000E+02 1S 1.000 -1.6900000E+02 2S 1.000 -4.2250000E+01 2S 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P* 1.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 2P 2.000 -4.2250000E+01 3S 1.000 -1.8777778E+01 3S 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P* 1.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3P 2.000 -1.8777778E+01 3D* 2.000 -1.8777778E+01 N 3D* 2.000 -1.8777778E+01 N 3D 2.500 -1.8777778E+01 N 3D 0.000 -1.8777778E+01 N 4S 1.000 -1.0562500E+01 N 4S 0.500 -1.0562500E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 927 RADIAL MESH POINTS REACH UP TO 15.9309159163039 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.934245E+00 -1.210730E+00 -5.202049E-01 9.50E-01 -1.00E+00 0.000000E+00 1.009185E+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 7.49E-01 2.117568E+00 -8.383775E-01 -4.793657E-01 4.23E-01 8.46E-02 6.098978E-01 5.253451E-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 1.813100E+00 -8.447385E-01 -7.737551E-01 6.01E-01 9.85E-02 6.117299E-01 5.132069E-01 1S -513.91505 -513.91309 2S -59.90278 -59.85353 2P* -51.48714 -51.45009 2P -50.57585 -50.53772 3S -6.93663 -6.79183 3P* -4.51043 -4.36646 3P -4.39792 -4.25421 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.67E-02 2.505365E+00 -3.843450E-01 -4.118022E-01 4.90E-01 -4.48E-02 1.571534E-01 2.019770E-01 1S -513.82234 -513.82160 2S -59.81754 -59.74691 2P* -51.48052 -51.42815 2P -50.56570 -50.51174 3S -6.70748 -6.52311 3P* -4.29224 -4.10998 3P -4.18011 -3.99857 3D* -0.40175 -0.23859 3D -0.39140 -0.22875 4S -0.35257 -0.28382 5 350 5 8.15E-03 1.039559E+00 -3.181059E+00 -3.155345E+00 3.60E-01 -2.06E-02 8.334169E-01 8.540279E-01 1S -514.14901 -514.15138 2S -60.02969 -59.95603 2P* -51.71834 -51.66457 2P -50.80183 -50.74637 3S -6.81705 -6.63170 3P* -4.40026 -4.21717 3P -4.28715 -4.10482 3D* -0.48784 -0.32147 3D -0.47701 -0.31109 4S -0.37465 -0.30469 6 350 6 1.14E-02 2.410000E+00 -4.278917E-01 -4.328389E-01 7.29E-02 7.68E-03 8.540279E-01 8.463475E-01 1S -514.07640 -514.07715 2S -59.99467 -59.91803 2P* -51.68317 -51.62662 2P -50.76675 -50.70849 3S -6.78698 -6.59998 3P* -4.37113 -4.18650 3P -4.25842 -4.07461 3D* -0.46515 -0.29859 3D -0.45447 -0.28841 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.410000E+00 -4.297469E-01 -4.307659E-01 3.31E-02 -1.95E-03 4.984874E-01 5.004420E-01 1S -514.10002 -514.10014 2S -60.02653 -59.94829 2P* -51.71734 -51.65938 2P -50.80078 -50.74109 3S -6.79994 -6.61217 3P* -4.38368 -4.19831 3P -4.27090 -4.08638 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.379025E+00 -4.420333E-01 -4.430870E-01 5.89E-03 9.17E-04 8.481839E-01 8.472667E-01 1S -514.09622 -514.09599 2S -60.02908 -59.94970 2P* -51.72112 -51.66218 2P -50.80451 -50.74383 3S -6.79787 -6.60948 3P* -4.38174 -4.19579 3P -4.26900 -4.08393 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.75E-04 2.379025E+00 -4.424284E-01 -4.428604E-01 3.74E-03 5.84E-04 2.023234E-01 2.017394E-01 1S -514.09967 -514.09901 2S -60.03548 -59.95539 2P* -51.72890 -51.66928 2P -50.81223 -50.75086 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27066 -4.08524 3D* -0.47535 -0.30753 3D -0.46462 -0.29731 4S -0.37632 -0.30775 10 350 10 3.66E-04 2.318265E+00 -4.677160E-01 -4.678871E-01 3.22E-04 -1.89E-04 5.225353E-01 5.227245E-01 1S -514.09659 -514.09582 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 -4.27081 -4.08514 3D* -0.47550 -0.30751 3D -0.46477 -0.29730 4S -0.37638 -0.30778 11 350 11 1.35E-04 2.742816E+00 -3.647484E-01 -3.646992E-01 3.88E-04 1.39E-04 8.340318E-01 8.338931E-01 1S -514.09533 -514.09457 2S -60.04156 -59.96017 2P* -51.73514 -51.67449 2P -50.81848 -50.75606 3S -6.79996 -6.61046 3P* -4.38373 -4.19676 3P -4.27100 -4.08495 3D* -0.47566 -0.30739 3D -0.46493 -0.29718 4S -0.37640 -0.30778 12 350 12 1.11E-04 2.742816E+00 -3.647299E-01 -3.646893E-01 6.84E-05 -1.62E-05 5.332168E-01 5.332330E-01 1S -514.09509 -514.09433 2S -60.04161 -59.96016 2P* -51.73517 -51.67448 2P -50.81851 -50.75605 3S -6.80000 -6.61043 3P* -4.38377 -4.19673 3P -4.27104 -4.08492 3D* -0.47570 -0.30739 3D -0.46496 -0.29717 4S -0.37637 -0.30776 13 350 13 4.02E-05 2.638413E+00 -3.941876E-01 -3.941717E-01 1.25E-04 1.07E-05 8.338832E-01 8.338725E-01 1S -514.09503 -514.09427 2S -60.04158 -59.96012 2P* -51.73514 -51.67443 2P -50.81848 -50.75600 3S -6.79999 -6.61038 3P* -4.38376 -4.19669 3P -4.27103 -4.08488 3D* -0.47568 -0.30735 3D -0.46495 -0.29713 4S -0.37634 -0.30775 14 350 14 6.86E-06 2.473164E+00 -4.081370E-01 -4.081398E-01 6.74E-05 5.98E-06 8.825008E-01 8.824949E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96009 2P* -51.73512 -51.67440 2P -50.81846 -50.75598 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29711 4S -0.37634 -0.30775 15 350 15 2.82E-06 2.473164E+00 -4.081381E-01 -4.081392E-01 1.47E-05 -1.26E-06 8.466290E-01 8.466303E-01 1S -514.09504 -514.09428 2S -60.04157 -59.96009 2P* -51.73512 -51.67441 2P -50.81846 -50.75598 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 16 350 16 2.79E-06 2.473164E+00 -4.081387E-01 -4.081398E-01 5.69E-06 1.05E-06 8.582609E-01 8.582598E-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 17 350 17 1.16E-06 2.441378E+00 -4.193276E-01 -4.193280E-01 5.47E-06 4.50E-07 1.878093E-01 1.878088E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73512 -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 18 350 18 5.33E-07 2.441378E+00 -4.193278E-01 -4.193281E-01 4.48E-07 -1.16E-07 5.294942E-01 5.294943E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81846 -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= 2.41000 R*V= -2.27963 V= -0.94591 FOR SPIN 2 R-MT= 2.41000 R*V= -2.07683 V= -0.86175 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409504E+02 5.4317568E-05 4.5953380E-03 5.8452870E-02 2.5978953E+01 1S 1.000 -5.1409427E+02 5.4315659E-05 4.5953034E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041560E+01 1.2377716E-02 8.4141813E-02 2.6683477E-01 5.5779534E+00 2S 1.000 -5.9960083E+01 1.2325568E-02 8.3982048E-02 2.6659637E-01 5.5831798E+00 2P* 1.000 -5.1735115E+01 9.2072497E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674399E+01 9.1567134E-03 6.6982778E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818455E+01 9.6162870E-03 6.8772357E-02 2.3658610E-01 5.4253577E+00 4.6886462E+02 2P 2.000 -5.0755971E+01 9.5627395E-03 6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999950E+00 9.4835781E-01 7.6227685E-01 8.1216228E-01 1.7478565E+00 3S 1.000 -6.6103507E+00 9.5732543E-01 7.6511673E-01 8.1357007E-01 1.7437205E+00 3P* 1.000 -4.3837616E+00 1.3220741E+00 8.6263458E-01 8.5438305E-01 1.6171013E+00 3P* 1.000 -4.1966630E+00 1.3460977E+00 8.6850992E-01 8.5697190E-01 1.6118424E+00 3P 2.000 -4.2710301E+00 1.3837110E+00 8.8210687E-01 8.6395442E-01 1.5943377E+00 5.8047684E+01 3P 2.000 -4.0848512E+00 1.4097401E+00 8.8831899E-01 8.6665850E-01 1.5890111E+00 5.7572376E+01 3D* 2.000 -4.7568282E-01 1.1479189E+01 1.8959587E+00 1.1744479E+00 1.1861878E+00 4.7829797E+00 3D* 2.000 -3.0733224E-01 1.7599070E+01 2.1961045E+00 1.2422657E+00 1.1514578E+00 4.5574231E+00 3D 2.500 -4.6494908E-01 1.1889179E+01 1.9250310E+00 1.1825820E+00 1.1792876E+00 4.6874378E+00 3D 0.000 -2.9711799E-01 1.8489707E+01 2.2410817E+00 1.2532690E+00 1.1436627E+00 4.4594330E+00 4S 1.000 -3.7634245E-01 2.0349801E+02 1.0753936E+01 3.0347140E+00 4.2931959E-01 4S 0.500 -3.0775829E-01 2.6234434E+02 1.2030261E+01 3.1978486E+00 4.0759043E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002719 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5406519702759 TOTAL CHARGE FOR SPIN 2 : 11.5000000002707 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9780090745339 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: 11.999233 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000767 TOTAL ENERGY (RYD): -2545.132864 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325186E+03 V-XC SPIN 1:-7.6083063E+01 E-XC SPIN 1:-5.8621648E+01 V-XC SPIN 2:-6.8630188E+01 E-XC SPIN 2:-5.2896601E+01 Fe RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 As RHFS NUMBER OF ITERATIONS 350 PRECISON OF ENERGIES 5.00E-07 WAVEFUNCTION 1.00E-06 POTENTIAL 1.00E-06 INTEGRATION WITH 971 POINTS STARTING AT 0.0033/33 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.7225000E+02 1S 1.000 -2.7225000E+02 2S 1.000 -6.8062500E+01 2S 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P* 1.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 2P 2.000 -6.8062500E+01 3S 1.000 -3.0250000E+01 3S 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P* 1.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3P 2.000 -3.0250000E+01 3D* 2.000 -3.0250000E+01 N 3D* 2.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 3D 3.000 -3.0250000E+01 N 4S 1.000 -1.7015625E+01 N 4S 1.000 -1.7015625E+01 N 4P* 1.000 -1.7015625E+01 N 4P* 0.000 -1.7015625E+01 N 4P 2.000 -1.7015625E+01 N 4P 0.000 -1.7015625E+01 N A RELATIVE ENERGY PRESSION OF 1.00E-08 IS USED IN 50 ATTEMPTS IEX= 13 ICUT= 1 IPRAT= 0 THE PRATT SCHEME IS USED 939 RADIAL MESH POINTS REACH UP TO 16.1287293067122 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.46E+00 1.956821E+00 -1.261653E+00 -5.126499E-01 9.59E-01 -1.00E+00 0.000000E+00 1.006205E+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 7.70E-01 2.195419E+00 -8.144215E-01 -4.600537E-01 4.16E-01 1.27E-01 6.721143E-01 5.447686E-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 8.11E-02 2.494799E+00 -4.335381E-01 -4.010103E-01 6.12E-01 1.13E-01 6.322628E-01 5.192232E-01 1S -858.59367 -858.58510 2S -108.94544 -108.94024 2P* -97.08594 -97.07734 2P -94.43140 -94.42299 3S -14.26623 -14.25453 3P* -10.33817 -10.32518 3P -9.96916 -9.95613 3D* -3.31585 -3.29722 3D -3.26209 -3.24320 4S -1.18180 -1.02579 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 1.08E-02 3.061008E+00 -3.231709E-01 -3.267010E-01 1.86E-01 2.07E-02 5.462596E-01 5.255576E-01 1S -860.56036 -860.55174 2S -108.98442 -108.97971 2P* -97.19135 -97.18294 2P -94.51680 -94.50862 3S -13.98532 -13.97419 3P* -10.06429 -10.05176 3P -9.69494 -9.68233 3D* -3.03667 -3.01748 3D -2.98336 -2.96386 4S -1.11426 -0.94553 4P* -0.44480 -0.27528 4P -0.42459 -0.25567 5 350 5 5.44E-03 3.022127E+00 -3.353293E-01 -3.371633E-01 9.57E-03 -3.26E-03 3.294410E-01 3.327036E-01 1S -861.16016 -861.15049 2S -109.08672 -109.08138 2P* -97.43400 -97.42341 2P -94.74697 -94.73669 3S -13.96232 -13.95136 3P* -10.05605 -10.04351 3P -9.68599 -9.67335 3D* -3.00834 -2.98914 3D -2.95501 -2.93549 4S -1.11462 -0.94593 4P* -0.44636 -0.27698 4P -0.42610 -0.25733 6 350 6 2.25E-03 1.219366E+00 -2.397281E+00 -2.402693E+00 4.39E-03 1.09E-03 1.001756E+00 1.000669E+00 1S -861.10881 -861.10011 2S -109.17579 -109.17211 2P* -97.53059 -97.52268 2P -94.84316 -94.83549 3S -13.95464 -13.94411 3P* -10.04482 -10.03276 3P -9.67559 -9.66338 3D* -2.99637 -2.97728 3D -2.94302 -2.92360 4S -1.11637 -0.94754 4P* -0.44810 -0.27811 4P -0.42789 -0.25846 7 350 7 9.92E-04 1.333511E+00 -1.969821E+00 -1.971777E+00 3.50E-03 -5.73E-04 5.658554E-01 5.664287E-01 1S -861.08183 -861.07350 2S -109.20420 -109.20074 2P* -97.56379 -97.55647 2P -94.87627 -94.86918 3S -13.95900 -13.94847 3P* -10.04859 -10.03655 3P -9.67945 -9.66727 3D* -2.99933 -2.98016 3D -2.94594 -2.92643 4S -1.11780 -0.94901 4P* -0.44909 -0.27904 4P -0.42885 -0.25936 8 350 8 4.74E-04 1.203877E+00 -2.471244E+00 -2.472416E+00 8.11E-04 1.65E-04 9.956673E-01 9.955028E-01 1S -861.06636 -861.05800 2S -109.19655 -109.19308 2P* -97.55574 -97.54838 2P -94.86833 -94.86120 3S -13.95735 -13.94683 3P* -10.04707 -10.03503 3P -9.67799 -9.66580 3D* -2.99808 -2.97889 3D -2.94472 -2.92519 4S -1.11764 -0.94879 4P* -0.44889 -0.27883 4P -0.42865 -0.25915 9 350 9 1.70E-04 2.463109E+00 -4.285334E-01 -4.284605E-01 3.10E-04 -1.30E-04 6.890342E-01 6.891645E-01 1S -861.06958 -861.06123 2S -109.19788 -109.19440 2P* -97.55688 -97.54953 2P -94.86945 -94.86234 3S -13.95781 -13.94730 3P* -10.04748 -10.03544 3P -9.67840 -9.66621 3D* -2.99849 -2.97930 3D -2.94512 -2.92559 4S -1.11768 -0.94885 4P* -0.44881 -0.27876 4P -0.42856 -0.25907 10 350 10 6.99E-05 3.061008E+00 -3.266994E-01 -3.267222E-01 5.26E-04 5.44E-05 6.281512E-01 6.280968E-01 1S -861.07045 -861.06210 2S -109.19869 -109.19521 2P* -97.55739 -97.55006 2P -94.86997 -94.86287 3S -13.95795 -13.94745 3P* -10.04756 -10.03553 3P -9.67848 -9.66630 3D* -2.99858 -2.97939 3D -2.94522 -2.92568 4S -1.11756 -0.94868 4P* -0.44869 -0.27862 4P -0.42844 -0.25894 11 350 11 3.05E-05 3.061008E+00 -3.267099E-01 -3.267199E-01 1.07E-04 8.66E-06 1.005481E+00 1.005472E+00 1S -861.07034 -861.06200 2S -109.19865 -109.19519 2P* -97.55732 -97.55000 2P -94.86990 -94.86281 3S -13.95797 -13.94747 3P* -10.04756 -10.03554 3P -9.67849 -9.66632 3D* -2.99858 -2.97940 3D -2.94522 -2.92570 4S -1.11758 -0.94871 4P* -0.44871 -0.27865 4P -0.42847 -0.25896 12 350 12 7.41E-06 3.061008E+00 -3.267176E-01 -3.267200E-01 3.22E-05 2.27E-06 1.642631E-01 1.642608E-01 1S -861.07046 -861.06212 2S -109.19874 -109.19527 2P* -97.55742 -97.55009 2P -94.86999 -94.86291 3S -13.95802 -13.94752 3P* -10.04761 -10.03559 3P -9.67854 -9.66637 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 13 350 13 2.08E-06 3.061008E+00 -3.267200E-01 -3.267207E-01 3.79E-06 1.26E-06 8.369647E-01 8.369635E-01 1S -861.07063 -861.06228 2S -109.19883 -109.19536 2P* -97.55753 -97.55021 2P -94.87011 -94.86302 3S -13.95802 -13.94753 3P* -10.04761 -10.03559 3P -9.67854 -9.66637 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 14 350 14 6.31E-07 2.526896E+00 -4.010626E-01 -4.010624E-01 4.10E-06 5.44E-07 4.340558E-01 4.340553E-01 1S -861.07063 -861.06228 2S -109.19885 -109.19538 2P* -97.55754 -97.55022 2P -94.87012 -94.86303 3S -13.95803 -13.94754 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99863 -2.97945 3D -2.94526 -2.92574 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 15 350 15 5.86E-07 2.494799E+00 -4.145330E-01 -4.145333E-01 1.52E-06 3.23E-07 9.986909E-01 9.986906E-01 1S -861.07063 -861.06228 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 16 350 16 2.64E-07 9.938138E-01 -3.804734E+00 -3.804735E+00 5.55E-07 -7.61E-08 6.240460E-01 6.240460E-01 1S -861.07063 -861.06228 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 1.28E-07 3.061008E+00 -3.267206E-01 -3.267205E-01 3.36E-07 -5.77E-08 6.281059E-01 6.281059E-01 1S -861.07063 -861.06228 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= 2.14000 R*V= -3.17054 V= -1.48156 FOR SPIN 2 R-MT= 2.14000 R*V= -2.64099 V= -1.23411 As RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -8.6107063E+02 1.9990254E-05 2.7862404E-03 4.5495381E-02 3.3470438E+01 1S 1.000 -8.6106228E+02 1.9989831E-05 2.7862042E-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 4.0674975E-03 4.8423541E-02 2.0250149E-01 7.4162136E+00 2P* 1.000 -9.7557535E+01 2.8365240E-03 3.7458652E-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 3.8932465E-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 -1.3958028E+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 -9.6785455E+00 3.5493093E-01 4.5320363E-01 6.2083133E-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 -2.9986224E+00 8.0766485E-01 5.8266919E-01 6.7782493E-01 1.9125349E+00 1.7221611E+01 3D* 2.000 -2.9794414E+00 7.6512549E-01 5.7242338E-01 6.7329542E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452538E+00 8.3261745E-01 5.9120293E-01 6.8268210E-01 1.8985513E+00 1.6701396E+01 3D 3.000 -2.9257329E+00 7.8758277E-01 5.8046595E-01 6.7795862E-01 1.9055892E+00 1.6805647E+01 4S 1.000 -1.1175931E+00 3.1146448E+01 4.3461859E+00 1.9439160E+00 6.7648199E-01 4S 1.000 -9.4871987E-01 3.1730880E+01 4.3305619E+00 1.9345825E+00 6.8548621E-01 4P* 1.000 -4.4872621E-01 9.6732159E+01 7.2480129E+00 2.4786462E+00 5.2749916E-01 4P* 0.000 -2.7865918E-01 1.2623922E+02 7.9842920E+00 2.5778128E+00 5.1585821E-01 4P 2.000 -4.2847917E-01 1.0483212E+02 7.5374778E+00 2.5271056E+00 5.1660694E-01 8.1146835E+00 4P 0.000 -2.5897341E-01 1.4036148E+02 8.3935508E+00 2.6413487E+00 5.0285641E-01 7.8428772E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009540 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8808850579554 TOTAL CHARGE FOR SPIN 2 : 15.0000000009541 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6499206199713 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: 17.999324 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000676 TOTAL ENERGY (RYD): -4521.980937 SUM OF EI:-2.6347208E+03 NUC:-1.0916131E+04 COUL:-7.0407521E+03 V-XC SPIN 1:-1.1047895E+02 E-XC SPIN 1:-8.4909176E+01 V-XC SPIN 2:-1.0750095E+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 Li 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 0.0003/ 3 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -2.2500000E+00 1S 1.000 -2.2500000E+00 2S 1.000 -5.6250000E-01 N 2S 0.000 -5.6250000E-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 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Li RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 6.03E-01 1.089139E+00 -1.480559E+00 -9.234768E-01 4.85E-01 -1.00E+00 0.000000E+00 1.005656E+00 1S -4.95111 -4.95111 2S -0.57910 -0.57910 2 350 2 4.00E-01 1.147194E+00 -1.221507E+00 -8.724969E-01 3.40E-01 4.77E-02 4.637953E-01 4.161317E-01 1S -4.54183 -4.53281 2S -0.45259 -0.38237 3 350 3 1.07E-01 1.526446E+00 -4.647709E-01 -5.713086E-01 9.53E-01 -1.29E-01 3.802994E-02 1.670140E-01 1S -3.81883 -3.80129 2S -0.24156 -0.01795 4 350 4 5.00E-02 1.526446E+00 -5.394814E-01 -5.894335E-01 8.59E-01 -1.22E-01 9.033481E-02 2.118910E-01 1S -3.79383 -3.77693 2S -0.23375 -0.00252 5 350 5 2.20E-02 1.607811E+00 -4.597098E-01 -4.817245E-01 5.94E-02 -7.61E-03 4.301719E-01 4.377800E-01 1S -3.80008 -3.78309 2S -0.23502 -0.00237 6 350 6 4.79E-03 1.693513E+00 -3.725628E-01 -3.773531E-01 3.28E-01 1.97E-02 2.112447E-01 1.915137E-01 1S -3.80149 -3.78478 2S -0.23669 -0.00315 7 350 7 7.98E-04 1.693513E+00 -3.773531E-01 -3.781516E-01 4.04E-02 2.50E-03 1.915137E-01 1.890166E-01 1S -3.80187 -3.78521 2S -0.23673 -0.00328 8 350 8 1.90E-04 1.693513E+00 -3.781516E-01 -3.783420E-01 2.79E-02 1.52E-03 1.890166E-01 1.874948E-01 1S -3.80188 -3.78523 2S -0.23669 -0.00337 9 350 9 1.00E-04 1.738062E+00 -4.167442E-01 -4.168446E-01 7.43E-04 -8.65E-05 4.665335E-01 4.666200E-01 1S -3.80193 -3.78527 2S -0.23670 -0.00337 10 350 10 1.61E-05 1.738062E+00 -3.455763E-01 -3.455924E-01 1.16E-03 8.34E-05 1.874244E-01 1.873410E-01 1S -3.80194 -3.78528 2S -0.23670 -0.00338 11 350 11 4.17E-06 1.738062E+00 -3.455924E-01 -3.455965E-01 1.01E-04 6.67E-06 1.873410E-01 1.873343E-01 1S -3.80195 -3.78529 2S -0.23670 -0.00338 12 350 12 2.45E-06 1.783783E+00 -3.395666E-01 -3.395690E-01 4.40E-05 -3.05E-06 1.873343E-01 1.873374E-01 1S -3.80195 -3.78529 2S -0.23670 -0.00338 13 350 13 3.96E-07 1.783783E+00 -3.395690E-01 -3.395694E-01 2.45E-05 -1.58E-06 1.873374E-01 1.873389E-01 1S -3.80195 -3.78529 2S -0.23670 -0.00338 14 350 14 1.06E-07 1.854629E+00 -3.764152E-01 -3.764151E-01 3.26E-08 7.31E-09 5.136622E-01 5.136622E-01 1S -3.80195 -3.78529 2S -0.23670 -0.00338 Li RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -1.67680 V= -0.67072 FOR SPIN 2 R-MT= 2.50000 R*V= -1.28824 V= -0.51529 Li RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.8019501E+00 6.0398339E-01 4.6571242E-01 5.8185583E-01 2.6736959E+00 1S 1.000 -3.7852907E+00 5.9865297E-01 4.6480358E-01 5.8149474E-01 2.6739212E+00 2S 1.000 -2.3670057E-01 5.1459354E+02 1.6886043E+01 3.7782720E+00 3.6310904E-01 2S 0.000 -3.3788333E-03 7.5634758E+03 5.4703851E+01 6.0584800E+00 3.1828670E-01 TOTAL CHARGE FOR SPIN 1 : 2.00000000000001 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 1.20976786705194 TOTAL CHARGE FOR SPIN 2 : 1.00000000000001 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 0.999401210880226 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: 0.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 0.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -14.925884 SUM OF EI:-7.8239414E+00 NUC:-3.4264357E+01 COUL:-1.8051872E+01 V-XC SPIN 1:-2.4933336E+00 E-XC SPIN 1:-1.9495186E+00 V-XC SPIN 2:-2.1166528E+00 E-XC SPIN 2:-1.6561677E+00 Li RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000