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 16.0094229409910 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.942096E+00 -1.201261E+00 -5.151980E-01 9.50E-01 -1.00E+00 0.000000E+00 1.005287E+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 7.51E-01 2.126242E+00 -8.316809E-01 -4.749034E-01 4.23E-01 8.46E-02 6.019507E-01 5.173942E-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 1.820410E+00 -8.367151E-01 -7.664096E-01 6.01E-01 9.85E-02 6.062866E-01 5.077754E-01 1S -513.90207 -513.90012 2S -59.90256 -59.85331 2P* -51.48583 -51.44878 2P -50.57463 -50.53650 3S -6.93661 -6.79181 3P* -4.51026 -4.36629 3P -4.39776 -4.25405 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.66E-02 2.515800E+00 -3.810446E-01 -4.082429E-01 4.90E-01 -4.48E-02 1.555560E-01 2.003539E-01 1S -513.82130 -513.82057 2S -59.81805 -59.74743 2P* -51.48105 -51.42870 2P -50.56624 -50.51229 3S -6.70762 -6.52326 3P* -4.29236 -4.11011 3P -4.18024 -3.99870 3D* -0.40184 -0.23867 3D -0.39148 -0.22884 4S -0.35258 -0.28383 5 350 5 8.12E-03 1.043512E+00 -3.151690E+00 -3.126308E+00 3.59E-01 -2.06E-02 8.345620E-01 8.551245E-01 1S -514.15227 -514.15152 2S -60.02979 -59.95612 2P* -51.71895 -51.66426 2P -50.80240 -50.74608 3S -6.81699 -6.63164 3P* -4.40026 -4.21705 3P -4.28715 -4.10470 3D* -0.48777 -0.32140 3D -0.47694 -0.31102 4S -0.37464 -0.30468 6 350 6 1.14E-02 2.420000E+00 -4.241806E-01 -4.290854E-01 7.27E-02 7.67E-03 8.510064E-01 8.433405E-01 1S -514.07776 -514.07703 2S -59.99478 -59.91814 2P* -51.68352 -51.62654 2P -50.76708 -50.70841 3S -6.78699 -6.60000 3P* -4.37117 -4.18648 3P -4.25846 -4.07459 3D* -0.46515 -0.29859 3D -0.45447 -0.28841 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.420000E+00 -4.260199E-01 -4.270323E-01 3.31E-02 -1.95E-03 5.008384E-01 5.027920E-01 1S -514.10073 -514.09999 2S -60.02656 -59.94832 2P* -51.71751 -51.65930 2P -50.80094 -50.74102 3S -6.79993 -6.61217 3P* -4.38369 -4.19830 3P -4.27091 -4.08636 3D* -0.47550 -0.30819 3D -0.46476 -0.29795 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.388884E+00 -4.381853E-01 -4.392307E-01 5.87E-03 9.16E-04 8.492924E-01 8.483767E-01 1S -514.09664 -514.09590 2S -60.02911 -59.94973 2P* -51.72123 -51.66213 2P -50.80461 -50.74379 3S -6.79787 -6.60949 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 9.75E-04 2.420000E+00 -4.267803E-01 -4.271971E-01 3.76E-03 5.90E-04 2.069093E-01 2.063197E-01 1S -514.09985 -514.09910 2S -60.03549 -59.95540 2P* -51.72895 -51.66930 2P -50.81228 -50.75089 3S -6.79952 -6.61074 3P* -4.38341 -4.19710 3P -4.27067 -4.08524 3D* -0.47535 -0.30753 3D -0.46462 -0.29732 4S -0.37632 -0.30776 10 350 10 3.65E-04 2.297917E+00 -4.766424E-01 -4.768164E-01 3.22E-04 -1.87E-04 5.246473E-01 5.248343E-01 1S -514.09659 -514.09583 2S -60.03880 -59.95802 2P* -51.73216 -51.67196 2P -50.81550 -50.75355 3S -6.79975 -6.61069 3P* -4.38355 -4.19698 3P -4.27082 -4.08514 3D* -0.47550 -0.30751 3D -0.46477 -0.29730 4S -0.37638 -0.30778 11 350 11 1.18E-04 2.718929E+00 -3.711935E-01 -3.711498E-01 4.07E-04 1.39E-04 8.352996E-01 8.351606E-01 1S -514.09533 -514.09457 2S -60.04156 -59.96017 2P* -51.73514 -51.67449 2P -50.81848 -50.75606 3S -6.79996 -6.61045 3P* -4.38373 -4.19676 3P -4.27100 -4.08494 3D* -0.47566 -0.30739 3D -0.46493 -0.29718 4S -0.37640 -0.30778 12 350 12 1.02E-04 2.718929E+00 -3.711771E-01 -3.711391E-01 7.76E-05 -1.67E-05 5.278799E-01 5.278965E-01 1S -514.09510 -514.09433 2S -60.04162 -59.96017 2P* -51.73518 -51.67448 2P -50.81852 -50.75606 3S -6.80000 -6.61043 3P* -4.38377 -4.19674 3P -4.27104 -4.08493 3D* -0.47570 -0.30739 3D -0.46496 -0.29718 4S -0.37637 -0.30777 13 350 13 4.48E-05 2.649460E+00 -3.909044E-01 -3.908869E-01 1.10E-04 9.78E-06 5.839467E-01 5.839370E-01 1S -514.09502 -514.09425 2S -60.04158 -59.96012 2P* -51.73513 -51.67443 2P -50.81848 -50.75601 3S -6.79999 -6.61039 3P* -4.38376 -4.19670 3P -4.27103 -4.08489 3D* -0.47568 -0.30736 3D -0.46495 -0.29714 4S -0.37634 -0.30775 14 350 14 1.81E-05 2.483453E+00 -4.046177E-01 -4.046250E-01 1.33E-04 1.32E-05 8.557205E-01 8.557073E-01 1S -514.09502 -514.09425 2S -60.04153 -59.96006 2P* -51.73509 -51.67437 2P -50.81843 -50.75595 3S -6.79997 -6.61033 3P* -4.38374 -4.19664 3P -4.27101 -4.08483 3D* -0.47567 -0.30732 3D -0.46493 -0.29710 4S -0.37634 -0.30775 15 350 15 7.14E-06 2.649460E+00 -3.908898E-01 -3.908870E-01 6.24E-05 -5.17E-06 8.428468E-01 8.428520E-01 1S -514.09506 -514.09429 2S -60.04157 -59.96009 2P* -51.73513 -51.67441 2P -50.81847 -50.75598 3S -6.80000 -6.61036 3P* -4.38377 -4.19667 3P -4.27104 -4.08486 3D* -0.47569 -0.30734 3D -0.46495 -0.29712 4S -0.37634 -0.30776 16 350 16 5.69E-06 2.483453E+00 -4.046207E-01 -4.046230E-01 2.50E-05 2.47E-06 8.439767E-01 8.439742E-01 1S -514.09504 -514.09427 2S -60.04155 -59.96007 2P* -51.73511 -51.67439 2P -50.81845 -50.75596 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29711 4S -0.37634 -0.30776 17 350 17 2.23E-06 2.483453E+00 -4.046216E-01 -4.046225E-01 1.19E-05 -6.98E-07 8.520063E-01 8.520070E-01 1S -514.09504 -514.09428 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 18 350 18 1.48E-06 2.483453E+00 -4.046221E-01 -4.046227E-01 1.28E-06 2.71E-07 8.396540E-01 8.396537E-01 1S -514.09504 -514.09428 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 5.60E-07 2.451521E+00 -4.157033E-01 -4.157036E-01 1.83E-06 2.22E-07 1.922396E-01 1.922394E-01 1S -514.09504 -514.09428 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 20 350 20 2.41E-07 2.483453E+00 -4.451012E-01 -4.451011E-01 7.96E-07 -8.88E-08 5.249511E-01 5.249512E-01 1S -514.09504 -514.09428 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 21 350 21 1.54E-07 2.483453E+00 -4.451011E-01 -4.451011E-01 8.51E-08 1.68E-08 5.752360E-01 5.752360E-01 1S -514.09504 -514.09428 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= 2.42000 R*V= -2.26995 V= -0.93800 FOR SPIN 2 R-MT= 2.42000 R*V= -2.06736 V= -0.85428 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 -5.1409428E+02 5.4315658E-05 4.5953034E-03 5.8452753E-02 2.5978951E+01 2S 1.000 -6.0041559E+01 1.2377717E-02 8.4141814E-02 2.6683477E-01 5.5779533E+00 2S 1.000 -5.9960081E+01 1.2325569E-02 8.3982049E-02 2.6659637E-01 5.5831798E+00 2P* 1.000 -5.1735114E+01 9.2072500E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674397E+01 9.1567136E-03 6.6982778E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818454E+01 9.6162873E-03 6.8772358E-02 2.3658611E-01 5.4253576E+00 4.6886462E+02 2P 2.000 -5.0755970E+01 9.5627397E-03 6.8602318E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999954E+00 9.4835774E-01 7.6227682E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103504E+00 9.5732558E-01 7.6511678E-01 8.1357009E-01 1.7437205E+00 3P* 1.000 -4.3837619E+00 1.3220739E+00 8.6263454E-01 8.5438303E-01 1.6171013E+00 3P* 1.000 -4.1966627E+00 1.3460980E+00 8.6851000E-01 8.5697194E-01 1.6118424E+00 3P 2.000 -4.2710304E+00 1.3837109E+00 8.8210682E-01 8.6395440E-01 1.5943377E+00 5.8047687E+01 3P 2.000 -4.0848509E+00 1.4097404E+00 8.8831908E-01 8.6665854E-01 1.5890111E+00 5.7572373E+01 3D* 2.000 -4.7568295E-01 1.1479187E+01 1.8959582E+00 1.1744478E+00 1.1861879E+00 4.7829801E+00 3D* 2.000 -3.0733211E-01 1.7599224E+01 2.1961062E+00 1.2422660E+00 1.1514576E+00 4.5574215E+00 3D 2.500 -4.6494920E-01 1.1889163E+01 1.9250303E+00 1.1825819E+00 1.1792877E+00 4.6874383E+00 3D 0.000 -2.9711787E-01 1.8489518E+01 2.2410808E+00 1.2532691E+00 1.1436625E+00 4.4594316E+00 4S 1.000 -3.7634237E-01 2.0349812E+02 1.0753933E+01 3.0347137E+00 4.2931961E-01 4S 0.500 -3.0775834E-01 2.6234511E+02 1.2030248E+01 3.1978470E+00 4.0759059E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002714 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5488945127929 TOTAL CHARGE FOR SPIN 2 : 11.5000000002713 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9820971514243 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: 11.999269 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000731 TOTAL ENERGY (RYD): -2545.132857 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325186E+03 V-XC SPIN 1:-7.6083065E+01 E-XC SPIN 1:-5.8621649E+01 V-XC SPIN 2:-6.8630186E+01 E-XC SPIN 2:-5.2896600E+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 Na 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 0.0011/11 AND INCREMENT 0.0130 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -3.0250000E+01 1S 1.000 -3.0250000E+01 2S 1.000 -7.5625000E+00 2S 1.000 -7.5625000E+00 2P* 1.000 -7.5625000E+00 2P* 1.000 -7.5625000E+00 2P 2.000 -7.5625000E+00 2P 2.000 -7.5625000E+00 3S 1.000 -3.3611111E+00 N 3S 0.000 -3.3611111E+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 923 RADIAL MESH POINTS REACH UP TO 15.7975822660908 A.U. Na RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.28E+00 1.449198E+00 -1.574022E+00 -6.908007E-01 8.84E-01 -1.00E+00 0.000000E+00 1.006103E+00 1S -75.90230 -75.90230 2S -6.40014 -6.40014 2P* -4.46279 -4.46279 2P -4.44785 -4.44785 3S -0.77877 -0.77877 2 350 2 7.68E-01 1.566600E+00 -1.138407E+00 -6.438680E-01 3.76E-01 1.00E-01 5.264217E-01 4.261732E-01 1S -75.34264 -75.34014 2S -5.41983 -5.41503 2P* -3.42185 -3.41671 2P -3.40803 -3.40287 3S -0.53424 -0.48631 3 350 3 5.73E-02 2.057616E+00 -3.909278E-01 -4.481967E-01 7.89E-01 1.71E-01 5.431694E-01 3.720656E-01 1S -75.42384 -75.41515 2S -4.27510 -4.26939 2P* -2.24300 -2.23703 2P -2.22974 -2.22375 3S -0.22712 -0.10268 4 350 4 3.83E-02 1.953488E+00 -4.944074E-01 -5.140842E-01 1.08E-01 1.52E-02 4.866628E-01 4.715079E-01 1S -75.66626 -75.66333 2S -4.14199 -4.13682 2P* -2.09727 -2.09109 2P -2.08421 -2.07798 3S -0.21782 -0.09161 5 350 5 1.30E-02 2.195615E+00 -3.816124E-01 -3.946185E-01 7.01E-02 -4.13E-03 4.336908E-01 4.378198E-01 1S -75.93658 -75.93434 2S -4.16239 -4.15700 2P* -2.10741 -2.10070 2P -2.09430 -2.08754 3S -0.22256 -0.09803 6 350 6 1.89E-03 2.883781E+00 -2.489730E-01 -2.470814E-01 5.84E-02 2.68E-03 9.494650E-02 9.226197E-02 1S -75.95032 -75.94832 2S -4.16313 -4.15788 2P* -2.10857 -2.10210 2P -2.09546 -2.08894 3S -0.22381 -0.10376 7 350 7 8.22E-04 2.435921E+00 -3.099532E-01 -3.107756E-01 3.40E-03 2.17E-04 5.469215E-01 5.467048E-01 1S -75.96560 -75.96364 2S -4.16436 -4.15924 2P* -2.10987 -2.10356 2P -2.09675 -2.09040 3S -0.22368 -0.10411 8 350 8 9.57E-05 2.998316E+00 -2.308369E-01 -2.307412E-01 2.81E-04 -1.04E-04 1.502774E-01 1.503815E-01 1S -75.96407 -75.96214 2S -4.16436 -4.15930 2P* -2.10978 -2.10352 2P -2.09666 -2.09036 3S -0.22362 -0.10409 9 350 9 4.09E-05 1.306233E+00 -1.121397E+00 -1.121351E+00 1.18E-04 2.97E-05 3.884584E-01 3.884287E-01 1S -75.96426 -75.96234 2S -4.16458 -4.15957 2P* -2.10997 -2.10377 2P -2.09685 -2.09060 3S -0.22362 -0.10408 10 350 10 1.56E-05 1.650105E+00 -7.048732E-01 -7.048842E-01 1.44E-04 1.49E-05 9.307449E-01 9.307300E-01 1S -75.96400 -75.96208 2S -4.16447 -4.15944 2P* -2.10985 -2.10363 2P -2.09673 -2.09047 3S -0.22362 -0.10406 11 350 11 6.46E-06 1.650105E+00 -7.048793E-01 -7.048839E-01 1.65E-05 -1.56E-06 8.796957E-01 8.796972E-01 1S -75.96400 -75.96208 2S -4.16446 -4.15944 2P* -2.10985 -2.10364 2P -2.09673 -2.09047 3S -0.22362 -0.10407 12 350 12 1.32E-06 1.650105E+00 -7.048836E-01 -7.048845E-01 4.93E-06 1.08E-06 3.482708E-01 3.482697E-01 1S -75.96396 -75.96205 2S -4.16445 -4.15943 2P* -2.10984 -2.10363 2P -2.09672 -2.09047 3S -0.22362 -0.10407 13 350 13 6.24E-07 1.953488E+00 -5.131372E-01 -5.131375E-01 5.37E-06 3.94E-07 1.318625E-01 1.318621E-01 1S -75.96397 -75.96205 2S -4.16445 -4.15944 2P* -2.10984 -2.10364 2P -2.09672 -2.09047 3S -0.22362 -0.10407 14 350 14 2.00E-07 7.377885E-01 -3.742721E+00 -3.742722E+00 4.99E-07 1.73E-07 9.620583E-01 9.620581E-01 1S -75.96397 -75.96205 2S -4.16445 -4.15944 2P* -2.10984 -2.10364 2P -2.09672 -2.09047 3S -0.22362 -0.10407 Na RHFS FOR SPIN 1 R-MT= 2.50000 R*V= -1.49836 V= -0.59935 FOR SPIN 2 R-MT= 2.50000 R*V= -1.47930 V= -0.59172 Na RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -7.5963969E+01 1.9807510E-03 2.7576540E-02 1.4299666E-01 1.0627475E+01 1S 1.000 -7.5962054E+01 1.9808102E-03 2.7577325E-02 1.4299911E-01 1.0627270E+01 2S 1.000 -4.1644533E+00 1.1046622E+00 7.4841595E-01 7.8578019E-01 1.8657692E+00 2S 1.000 -4.1594374E+00 1.0957786E+00 7.4637978E-01 7.8493056E-01 1.8671181E+00 2P* 1.000 -2.1098399E+00 1.8426390E+00 8.4980755E-01 8.0586920E-01 1.7021839E+00 2P* 1.000 -2.1036365E+00 1.7932683E+00 8.4252547E-01 8.0319667E-01 1.7053642E+00 2P 2.000 -2.0967181E+00 1.8659453E+00 8.5512130E-01 8.0841082E-01 1.6959858E+00 1.7383871E+01 2P 2.000 -2.0904710E+00 1.8153144E+00 8.4770118E-01 8.0569573E-01 1.6991959E+00 1.7440354E+01 3S 1.000 -2.2361880E-01 6.5641069E+02 1.9173651E+01 4.0387984E+00 3.2291267E-01 3S 0.000 -1.0406563E-01 6.0822772E+02 1.7138725E+01 3.7691326E+00 3.5590438E-01 TOTAL CHARGE FOR SPIN 1 : 6.00000000000414 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 5.14731539076401 TOTAL CHARGE FOR SPIN 2 : 5.00000000000400 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 4.98371915649341 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 2.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 2.000000 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000000 TOTAL ENERGY (RYD): -324.790094 SUM OF EI:-1.7306139E+02 NUC:-7.8118605E+02 COUL:-4.6118832E+02 V-XC SPIN 1:-1.8636820E+01 E-XC SPIN 1:-1.4460560E+01 V-XC SPIN 2:-1.8266000E+01 E-XC SPIN 2:-1.4172100E+01 Na 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