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 15.8524698428106 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.32E+00 1.926394E+00 -1.220320E+00 -5.252925E-01 9.50E-01 -1.00E+00 0.000000E+00 1.013062E+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 7.54E-01 2.136340E+00 -8.239944E-01 -4.697937E-01 4.23E-01 8.46E-02 6.063945E-01 5.218319E-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 1.805788E+00 -8.528812E-01 -7.812155E-01 6.01E-01 9.85E-02 6.092934E-01 5.107674E-01 1S -513.91172 -513.90976 2S -59.90273 -59.85347 2P* -51.48680 -51.44975 2P -50.57554 -50.53740 3S -6.93663 -6.79183 3P* -4.51039 -4.36641 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 2.494929E+00 -3.876932E-01 -4.153825E-01 4.90E-01 -4.48E-02 1.539284E-01 1.987465E-01 1S -513.82213 -513.82131 2S -59.81798 -59.74692 2P* -51.48108 -51.42811 2P -50.56626 -50.51170 3S -6.70756 -6.52313 3P* -4.29231 -4.11000 3P -4.18018 -3.99859 3D* -0.40178 -0.23861 3D -0.39142 -0.22877 4S -0.35257 -0.28383 5 350 5 8.14E-03 1.035604E+00 -3.210758E+00 -3.184830E+00 3.60E-01 -2.06E-02 8.363164E-01 8.569137E-01 1S -514.15202 -514.15121 2S -60.02989 -59.95595 2P* -51.71941 -51.66434 2P -50.80285 -50.74614 3S -6.81705 -6.63167 3P* -4.40036 -4.21712 3P -4.28725 -4.10477 3D* -0.48782 -0.32144 3D -0.47699 -0.31106 4S -0.37465 -0.30469 6 350 6 1.14E-02 2.431235E+00 -4.200765E-01 -4.249354E-01 7.29E-02 7.68E-03 8.528926E-01 8.452137E-01 1S -514.07764 -514.07686 2S -59.99475 -59.91794 2P* -51.68367 -51.62644 2P -50.76722 -50.70831 3S -6.78698 -6.59996 3P* -4.37118 -4.18647 3P -4.25847 -4.07458 3D* -0.46514 -0.29858 3D -0.45446 -0.28840 4S -0.37242 -0.30324 7 350 7 2.36E-03 2.431235E+00 -4.218986E-01 -4.228987E-01 3.32E-02 -1.96E-03 5.036446E-01 5.056004E-01 1S -514.10068 -514.09991 2S -60.02657 -59.94822 2P* -51.71762 -51.65925 2P -50.80105 -50.74097 3S -6.79995 -6.61217 3P* -4.38371 -4.19830 3P -4.27093 -4.08637 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.369167E+00 -4.459389E-01 -4.470013E-01 5.89E-03 9.17E-04 8.470523E-01 8.461356E-01 1S -514.09658 -514.09582 2S -60.02910 -59.94965 2P* -51.72128 -51.66209 2P -50.80467 -50.74374 3S -6.79788 -6.60948 3P* -4.38176 -4.19579 3P -4.26902 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.75E-04 2.369167E+00 -4.463373E-01 -4.467731E-01 3.75E-03 5.87E-04 2.047785E-01 2.041920E-01 1S -514.09968 -514.09892 2S -60.03549 -59.95535 2P* -51.72892 -51.66922 2P -50.81225 -50.75080 3S -6.79952 -6.61073 3P* -4.38341 -4.19709 3P -4.27067 -4.08523 3D* -0.47535 -0.30753 3D -0.46462 -0.29731 4S -0.37633 -0.30776 10 350 10 3.63E-04 2.308683E+00 -4.718848E-01 -4.720561E-01 3.28E-04 -1.89E-04 5.271297E-01 5.273186E-01 1S -514.09655 -514.09579 2S -60.03882 -59.95802 2P* -51.73217 -51.67196 2P -50.81552 -50.75355 3S -6.79976 -6.61069 3P* -4.38355 -4.19698 3P -4.27082 -4.08515 3D* -0.47550 -0.30752 3D -0.46477 -0.29730 4S -0.37638 -0.30778 11 350 11 1.21E-04 2.731290E+00 -3.678376E-01 -3.677931E-01 4.71E-04 1.45E-04 8.327438E-01 8.325985E-01 1S -514.09531 -514.09455 2S -60.04153 -59.96013 2P* -51.73511 -51.67445 2P -50.81845 -50.75602 3S -6.79995 -6.61043 3P* -4.38372 -4.19673 3P -4.27099 -4.08492 3D* -0.47565 -0.30737 3D -0.46492 -0.29716 4S -0.37640 -0.30778 12 350 12 1.18E-04 2.731290E+00 -3.678209E-01 -3.677776E-01 1.32E-04 -1.95E-05 5.229368E-01 5.229562E-01 1S -514.09517 -514.09441 2S -60.04168 -59.96023 2P* -51.73524 -51.67455 2P -50.81858 -50.75612 3S -6.80002 -6.61046 3P* -4.38379 -4.19677 3P -4.27106 -4.08496 3D* -0.47571 -0.30741 3D -0.46498 -0.29720 4S -0.37638 -0.30777 13 350 13 5.41E-05 2.696200E+00 -3.774546E-01 -3.774342E-01 1.85E-04 1.25E-05 8.458770E-01 8.458645E-01 1S -514.09507 -514.09431 2S -60.04159 -59.96013 2P* -51.73514 -51.67444 2P -50.81848 -50.75602 3S -6.79998 -6.61039 3P* -4.38375 -4.19670 3P -4.27102 -4.08489 3D* -0.47567 -0.30736 3D -0.46494 -0.29714 4S -0.37634 -0.30775 14 350 14 1.30E-05 2.696200E+00 -3.774394E-01 -3.774345E-01 3.87E-05 -4.05E-06 1.897371E-01 1.897411E-01 1S -514.09506 -514.09430 2S -60.04157 -59.96011 2P* -51.73513 -51.67443 2P -50.81847 -50.75600 3S -6.79998 -6.61037 3P* -4.38375 -4.19668 3P -4.27102 -4.08487 3D* -0.47567 -0.30735 3D -0.46494 -0.29713 4S -0.37634 -0.30775 15 350 15 3.74E-06 2.462876E+00 -4.117045E-01 -4.117061E-01 2.90E-05 4.14E-06 8.458605E-01 8.458564E-01 1S -514.09506 -514.09429 2S -60.04157 -59.96010 2P* -51.73512 -51.67441 2P -50.81847 -50.75598 3S -6.79999 -6.61036 3P* -4.38376 -4.19667 3P -4.27103 -4.08486 3D* -0.47568 -0.30734 3D -0.46495 -0.29712 4S -0.37634 -0.30776 16 350 16 6.51E-06 2.462876E+00 -4.117051E-01 -4.117078E-01 3.36E-05 3.88E-06 8.498799E-01 8.498761E-01 1S -514.09504 -514.09428 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61034 3P* -4.38376 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29711 4S -0.37634 -0.30776 17 350 17 1.53E-06 2.462876E+00 -4.526338E-01 -4.526331E-01 2.09E-05 -1.51E-06 8.536923E-01 8.536938E-01 1S -514.09505 -514.09429 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 18 350 18 1.57E-06 2.462876E+00 -4.117063E-01 -4.117069E-01 5.78E-06 5.64E-07 8.277666E-01 8.277661E-01 1S -514.09505 -514.09428 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 19 350 19 7.23E-07 2.462876E+00 -4.117065E-01 -4.117068E-01 1.80E-06 -1.82E-07 5.338901E-01 5.338903E-01 1S -514.09505 -514.09428 2S -60.04156 -59.96008 2P* -51.73512 -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 20 350 20 3.72E-07 2.462876E+00 -4.117067E-01 -4.117068E-01 5.97E-07 8.53E-08 7.951553E-01 7.951552E-01 1S -514.09505 -514.09428 2S -60.04156 -59.96008 2P* -51.73512 -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 21 350 21 1.34E-07 1.901645E+00 -7.288414E-01 -7.288415E-01 2.82E-07 -6.41E-08 5.709195E-01 5.709196E-01 1S -514.09505 -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 Fe RHFS FOR SPIN 1 R-MT= 2.40000 R*V= -2.28941 V= -0.95392 FOR SPIN 2 R-MT= 2.40000 R*V= -2.08641 V= -0.86934 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409505E+02 5.4317567E-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 -6.0041561E+01 1.2377717E-02 8.4141814E-02 2.6683477E-01 5.5779533E+00 2S 1.000 -5.9960082E+01 1.2325569E-02 8.3982048E-02 2.6659637E-01 5.5831798E+00 2P* 1.000 -5.1735114E+01 9.2072498E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674398E+01 9.1567135E-03 6.6982778E-02 2.3328533E-01 5.5285050E+00 2P 2.000 -5.0818455E+01 9.6162872E-03 6.8772357E-02 2.3658610E-01 5.4253576E+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 -6.7999953E+00 9.4835776E-01 7.6227683E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103505E+00 9.5732557E-01 7.6511678E-01 8.1357009E-01 1.7437205E+00 3P* 1.000 -4.3837619E+00 1.3220740E+00 8.6263455E-01 8.5438303E-01 1.6171013E+00 3P* 1.000 -4.1966628E+00 1.3460980E+00 8.6851000E-01 8.5697194E-01 1.6118424E+00 3P 2.000 -4.2710304E+00 1.3837109E+00 8.8210684E-01 8.6395440E-01 1.5943377E+00 5.8047686E+01 3P 2.000 -4.0848510E+00 1.4097404E+00 8.8831908E-01 8.6665853E-01 1.5890111E+00 5.7572373E+01 3D* 2.000 -4.7568302E-01 1.1479177E+01 1.8959583E+00 1.1744478E+00 1.1861879E+00 4.7829801E+00 3D* 2.000 -3.0733220E-01 1.7598925E+01 2.1961042E+00 1.2422658E+00 1.1514577E+00 4.5574219E+00 3D 2.500 -4.6494927E-01 1.1889180E+01 1.9250306E+00 1.1825819E+00 1.1792877E+00 4.6874382E+00 3D 0.000 -2.9711796E-01 1.8489928E+01 2.2410842E+00 1.2532694E+00 1.1436625E+00 4.4594317E+00 4S 1.000 -3.7634246E-01 2.0349785E+02 1.0753938E+01 3.0347142E+00 4.2931959E-01 4S 0.500 -3.0775839E-01 2.6234304E+02 1.2030265E+01 3.1978490E+00 4.0759045E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002721 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5323412315633 TOTAL CHARGE FOR SPIN 2 : 11.5000000002719 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9738868099690 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: 11.999194 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000806 TOTAL ENERGY (RYD): -2545.132868 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325185E+03 V-XC SPIN 1:-7.6083064E+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 16.0381375320052 A.U. As RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.45E+00 1.947759E+00 -1.273469E+00 -5.193932E-01 9.59E-01 -1.00E+00 0.000000E+00 1.010755E+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 7.65E-01 2.185134E+00 -8.223680E-01 -4.659463E-01 4.16E-01 1.27E-01 6.678559E-01 5.404926E-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 8.08E-02 2.482962E+00 -4.387714E-01 -4.059775E-01 6.12E-01 1.13E-01 6.383248E-01 5.252898E-01 1S -858.58633 -858.57776 2S -108.94491 -108.93971 2P* -97.08580 -97.07720 2P -94.43129 -94.42289 3S -14.26615 -14.25445 3P* -10.33815 -10.32516 3P -9.96914 -9.95611 3D* -3.31585 -3.29723 3D -3.26209 -3.24321 4S -1.18180 -1.02578 4P* -0.49176 -0.33523 4P -0.47027 -0.31422 4 350 4 1.02E-02 3.046192E+00 -3.273150E-01 -3.306795E-01 1.86E-01 2.07E-02 5.432272E-01 5.225251E-01 1S -860.57372 -860.54820 2S -108.98482 -108.97966 2P* -97.19256 -97.18266 2P -94.51788 -94.50837 3S -13.98538 -13.97419 3P* -10.06448 -10.05173 3P -9.69511 -9.68230 3D* -3.03669 -3.01750 3D -2.98338 -2.96388 4S -1.11427 -0.94553 4P* -0.44481 -0.27528 4P -0.42461 -0.25567 5 350 5 6.08E-03 3.046192E+00 -3.285767E-01 -3.305855E-01 9.58E-03 -3.27E-03 3.498776E-01 3.531474E-01 1S -861.15940 -861.15096 2S -109.08636 -109.08207 2P* -97.43324 -97.42520 2P -94.74623 -94.73842 3S -13.96223 -13.95146 3P* -10.05593 -10.04370 3P -9.68588 -9.67353 3D* -3.00830 -2.98913 3D -2.95497 -2.93547 4S -1.11460 -0.94593 4P* -0.44635 -0.27699 4P -0.42609 -0.25733 6 350 6 2.33E-03 1.229600E+00 -2.352422E+00 -2.357926E+00 4.44E-03 1.08E-03 9.789141E-01 9.778338E-01 1S -861.10870 -861.09997 2S -109.17581 -109.17224 2P* -97.53045 -97.52303 2P -94.84302 -94.83584 3S -13.95463 -13.94416 3P* -10.04480 -10.03282 3P -9.67556 -9.66344 3D* -2.99638 -2.97730 3D -2.94303 -2.92361 4S -1.11633 -0.94757 4P* -0.44809 -0.27813 4P -0.42788 -0.25848 7 350 7 1.02E-03 1.213989E+00 -2.423427E+00 -2.425910E+00 3.52E-03 -5.77E-04 5.705032E-01 5.710801E-01 1S -861.08190 -861.07355 2S -109.20417 -109.20064 2P* -97.56373 -97.55637 2P -94.87620 -94.86907 3S -13.95899 -13.94848 3P* -10.04858 -10.03655 3P -9.67944 -9.66727 3D* -2.99931 -2.98016 3D -2.94593 -2.92643 4S -1.11777 -0.94904 4P* -0.44909 -0.27907 4P -0.42885 -0.25939 8 350 8 4.81E-04 1.213989E+00 -2.424967E+00 -2.426135E+00 8.21E-04 1.66E-04 1.002719E+00 1.002553E+00 1S -861.06632 -861.05807 2S -109.19657 -109.19306 2P* -97.55574 -97.54839 2P -94.86832 -94.86121 3S -13.95737 -13.94686 3P* -10.04709 -10.03506 3P -9.67800 -9.66582 3D* -2.99810 -2.97891 3D -2.94473 -2.92520 4S -1.11764 -0.94882 4P* -0.44890 -0.27885 4P -0.42866 -0.25917 9 350 9 1.54E-04 2.389585E+00 -4.635966E-01 -4.635251E-01 4.29E-04 -1.40E-04 6.484997E-01 6.486395E-01 1S -861.06957 -861.06127 2S -109.19789 -109.19439 2P* -97.55688 -97.54954 2P -94.86944 -94.86234 3S -13.95783 -13.94731 3P* -10.04750 -10.03546 3P -9.67842 -9.66623 3D* -2.99851 -2.97931 3D -2.94514 -2.92560 4S -1.11769 -0.94884 4P* -0.44880 -0.27875 4P -0.42855 -0.25906 10 350 10 7.16E-05 3.046192E+00 -3.306645E-01 -3.306882E-01 5.00E-04 5.40E-05 6.225608E-01 6.225068E-01 1S -861.07042 -861.06208 2S -109.19867 -109.19519 2P* -97.55737 -97.55003 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 3.51E-05 3.046192E+00 -3.306747E-01 -3.306863E-01 1.06E-04 1.10E-05 1.012413E+00 1.012402E+00 1S -861.07035 -861.06201 2S -109.19864 -109.19517 2P* -97.55731 -97.54999 2P -94.86989 -94.86281 3S -13.95795 -13.94747 3P* -10.04755 -10.03554 3P -9.67848 -9.66632 3D* -2.99856 -2.97939 3D -2.94520 -2.92569 4S -1.11758 -0.94870 4P* -0.44871 -0.27865 4P -0.42846 -0.25896 12 350 12 4.90E-06 3.046192E+00 -3.306841E-01 -3.306857E-01 5.03E-05 4.26E-06 1.916946E-01 1.916904E-01 1S -861.07050 -861.06216 2S -109.19876 -109.19529 2P* -97.55744 -97.55012 2P -94.87002 -94.86293 3S -13.95803 -13.94754 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* -0.44873 -0.27866 4P -0.42848 -0.25897 13 350 13 3.74E-06 3.046192E+00 -3.306856E-01 -3.306868E-01 4.06E-06 1.63E-06 5.782289E-01 5.782272E-01 1S -861.07057 -861.06223 2S -109.19880 -109.19533 2P* -97.55749 -97.55016 2P -94.87006 -94.86297 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 2.40E-06 2.969333E+00 -3.521766E-01 -3.521774E-01 2.89E-06 5.95E-07 1.119014E+00 1.119014E+00 1S -861.07061 -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 15 350 15 7.97E-07 3.046192E+00 -3.306869E-01 -3.306867E-01 5.54E-06 5.44E-07 1.982488E-01 1.982482E-01 1S -861.07063 -861.06229 2S -109.19884 -109.19537 2P* -97.55754 -97.55022 2P -94.87011 -94.86303 3S -13.95803 -13.94753 3P* -10.04762 -10.03560 3P -9.67855 -9.66638 3D* -2.99862 -2.97944 3D -2.94526 -2.92573 4S -1.11759 -0.94872 4P* -0.44873 -0.27866 4P -0.42848 -0.25897 16 350 16 2.26E-07 3.046192E+00 -3.306868E-01 -3.306867E-01 1.70E-06 1.74E-07 5.969648E-01 5.969646E-01 1S -861.07063 -861.06229 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 1.47E-07 3.046192E+00 -3.306868E-01 -3.306867E-01 3.42E-08 8.34E-09 9.938142E-01 9.938142E-01 1S -861.07063 -861.06229 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= 2.13000 R*V= -3.18782 V= -1.49663 FOR SPIN 2 R-MT= 2.13000 R*V= -2.66052 V= -1.24907 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 -8.6106229E+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 7.4163176E+00 2S 1.000 -1.0919537E+02 4.0674975E-03 4.8423541E-02 2.0250149E-01 7.4162136E+00 2P* 1.000 -9.7557536E+01 2.8365240E-03 3.7458651E-02 1.7465104E-01 7.3796559E+00 2P* 1.000 -9.7550211E+01 2.8365281E-03 3.7459692E-02 1.7465468E-01 7.3794354E+00 2P 2.000 -9.4870110E+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 -1.3958028E+01 2.7373161E-01 4.1262907E-01 5.9821532E-01 2.3943639E+00 3S 1.000 -1.3947532E+01 2.7290488E-01 4.1231947E-01 5.9806970E-01 2.3944379E+00 3P* 1.000 -1.0047618E+01 3.3121220E-01 4.3788338E-01 6.1017778E-01 2.2699129E+00 3P* 1.000 -1.0035599E+01 3.2904872E-01 4.3709924E-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 1.4737283E+02 3P 2.000 -9.6663788E+00 3.5233319E-01 4.5227048E-01 6.2036955E-01 2.2191517E+00 1.4744021E+02 3D* 2.000 -2.9986224E+00 8.0766488E-01 5.8266920E-01 6.7782493E-01 1.9125349E+00 1.7221610E+01 3D* 2.000 -2.9794414E+00 7.6512545E-01 5.7242337E-01 6.7329541E-01 1.9193589E+00 1.7325002E+01 3D 3.000 -2.9452538E+00 8.3261748E-01 5.9120294E-01 6.8268210E-01 1.8985513E+00 1.6701395E+01 3D 3.000 -2.9257329E+00 7.8758274E-01 5.8046593E-01 6.7795861E-01 1.9055892E+00 1.6805648E+01 4S 1.000 -1.1175931E+00 3.1146447E+01 4.3461859E+00 1.9439160E+00 6.7648199E-01 4S 1.000 -9.4871986E-01 3.1730881E+01 4.3305619E+00 1.9345825E+00 6.8548621E-01 4P* 1.000 -4.4872622E-01 9.6732006E+01 7.2480120E+00 2.4786461E+00 5.2749917E-01 4P* 0.000 -2.7865917E-01 1.2623673E+02 7.9842797E+00 2.5778120E+00 5.1585825E-01 4P 2.000 -4.2847918E-01 1.0483228E+02 7.5374792E+00 2.5271057E+00 5.1660694E-01 8.1146835E+00 4P 0.000 -2.5897342E-01 1.4036343E+02 8.3935729E+00 2.6413506E+00 5.0285629E-01 7.8428743E+00 TOTAL CHARGE FOR SPIN 1 : 18.0000000009549 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.8618340194014 TOTAL CHARGE FOR SPIN 2 : 15.0000000009550 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.6446870899737 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: 17.999282 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000718 TOTAL ENERGY (RYD): -4521.980948 SUM OF EI:-2.6347208E+03 NUC:-1.0916131E+04 COUL:-7.0407521E+03 V-XC SPIN 1:-1.1047894E+02 E-XC SPIN 1:-8.4909175E+01 V-XC SPIN 2:-1.0750095E+02 E-XC SPIN 2:-8.2641602E+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 O 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 0.0008/ 8 AND INCREMENT 0.0128 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.6000000E+01 1S 1.000 -1.6000000E+01 2S 1.000 -4.0000000E+00 N 2S 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P* 1.000 -4.0000000E+00 N 2P 2.000 -4.0000000E+00 N 2P 0.000 -4.0000000E+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 16.0816327349425 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.08E+00 1.389663E+00 -1.507720E+00 -7.255174E-01 7.61E-01 -1.00E+00 0.000000E+00 1.016607E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 7.00E-01 1.462393E+00 -1.162674E+00 -6.839335E-01 2.81E-01 -4.07E-02 2.471371E-01 2.878864E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.68E-02 1.519428E+00 -7.186919E-01 -6.612995E-01 5.42E-01 -5.09E-02 1.559899E-01 2.069270E-01 1S -37.71219 -37.64433 2S -1.93068 -1.71538 2P* -0.83601 -0.63165 2P -0.83318 -0.62900 4 350 4 3.43E-02 1.558681E+00 -6.281570E-01 -6.504443E-01 2.17E-01 2.78E-02 7.991414E-01 7.713610E-01 1S -37.72632 -37.63922 2S -1.81349 -1.57513 2P* -0.71700 -0.49489 2P -0.71426 -0.49242 5 350 5 4.39E-03 1.558681E+00 -6.400235E-01 -6.428454E-01 6.37E-02 -6.40E-03 7.713610E-01 7.777616E-01 1S -37.81706 -37.72864 2S -1.84576 -1.61065 2P* -0.74648 -0.52630 2P -0.74371 -0.52379 6 350 6 1.59E-03 2.285161E+00 -2.589944E-01 -2.605893E-01 6.48E-03 -7.23E-04 8.017726E-01 8.024961E-01 1S -37.82867 -37.73982 2S -1.85042 -1.61434 2P* -0.75082 -0.52970 2P -0.74804 -0.52719 7 350 7 4.38E-04 1.682632E+00 -6.042200E-01 -6.039557E-01 1.82E-03 -2.86E-04 8.183248E-01 8.186108E-01 1S -37.83491 -37.74553 2S -1.85204 -1.61497 2P* -0.75218 -0.53024 2P -0.74941 -0.52773 8 350 8 4.33E-04 1.682632E+00 -6.041209E-01 -6.038592E-01 6.35E-04 -1.42E-04 8.320652E-01 8.322073E-01 1S -37.83629 -37.74652 2S -1.85264 -1.61487 2P* -0.75266 -0.53010 2P -0.74988 -0.52758 9 350 9 2.37E-04 1.661310E+00 -6.222564E-01 -6.221087E-01 8.00E-04 1.97E-04 7.202739E-01 7.200768E-01 1S -37.83588 -37.74531 2S -1.85269 -1.61449 2P* -0.75267 -0.52967 2P -0.74989 -0.52716 10 350 10 6.57E-05 1.558681E+00 -6.418123E-01 -6.418545E-01 2.53E-04 5.90E-05 7.943706E-01 7.943116E-01 1S -37.83581 -37.74539 2S -1.85277 -1.61433 2P* -0.75272 -0.52954 2P -0.74995 -0.52703 11 350 11 1.71E-05 1.389663E+00 -8.448929E-01 -8.449073E-01 1.28E-04 4.32E-05 7.943116E-01 7.942684E-01 1S -37.83575 -37.74538 2S -1.85284 -1.61424 2P* -0.75277 -0.52947 2P -0.74999 -0.52696 12 350 12 1.20E-05 1.389663E+00 -8.448983E-01 -8.449084E-01 1.41E-05 7.84E-06 7.846564E-01 7.846485E-01 1S -37.83575 -37.74538 2S -1.85285 -1.61423 2P* -0.75278 -0.52947 2P -0.75000 -0.52695 13 350 13 1.61E-06 1.320550E+00 -9.537338E-01 -9.537353E-01 9.09E-06 3.59E-06 7.348126E-01 7.348090E-01 1S -37.83575 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 14 350 14 3.04E-07 1.682632E+00 -6.038565E-01 -6.038563E-01 7.85E-07 4.55E-07 7.618223E-01 7.618218E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 2.49E-07 1.287294E+00 -1.012963E+00 -1.012964E+00 8.00E-07 1.82E-07 7.738038E-01 7.738036E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 16 350 16 1.18E-07 1.287294E+00 -1.012963E+00 -1.012964E+00 2.25E-07 -3.08E-08 7.575900E-01 7.575900E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 O RHFS FOR SPIN 1 R-MT= 2.09000 R*V= -1.51135 V= -0.72314 FOR SPIN 2 R-MT= 2.09000 R*V= -1.33438 V= -0.63846 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7835756E+01 7.6382251E-03 5.3926207E-02 1.9972062E-01 7.6300549E+00 1S 1.000 -3.7745366E+01 7.5538754E-03 5.3673211E-02 1.9930629E-01 7.6414356E+00 2S 1.000 -1.8528467E+00 4.7755591E+00 1.5469882E+00 1.1285282E+00 1.2945608E+00 2S 1.000 -1.6142258E+00 5.5224208E+00 1.6413493E+00 1.1587288E+00 1.2622101E+00 2P* 1.000 -7.5277639E-01 1.0602596E+01 1.9998193E+00 1.2295296E+00 1.1278180E+00 2P* 1.000 -5.2946019E-01 1.6716652E+01 2.4110544E+00 1.3331327E+00 1.0679122E+00 2P 2.000 -7.4999909E-01 1.0674041E+01 2.0064153E+00 1.2315542E+00 1.1257283E+00 5.2773523E+00 2P 0.000 -5.2694665E-01 1.6859071E+01 2.4209092E+00 1.3357986E+00 1.0656637E+00 4.7785430E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000099 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.61813516479924 TOTAL CHARGE FOR SPIN 2 : 3.00000000000095 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.79011185754327 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): -150.116888 SUM OF EI:-8.1830429E+01 NUC:-3.5640717E+02 COUL:-2.1032411E+02 V-XC SPIN 1:-1.2609736E+01 E-XC SPIN 1:-9.8188398E+00 V-XC SPIN 2:-8.8362185E+00 E-XC SPIN 2:-6.8720444E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 La 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 0.0057/57 AND INCREMENT 0.0129 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -8.1225000E+02 1S 1.000 -8.1225000E+02 2S 1.000 -2.0306250E+02 2S 1.000 -2.0306250E+02 2P* 1.000 -2.0306250E+02 2P* 1.000 -2.0306250E+02 2P 2.000 -2.0306250E+02 2P 2.000 -2.0306250E+02 3S 1.000 -9.0250000E+01 3S 1.000 -9.0250000E+01 3P* 1.000 -9.0250000E+01 3P* 1.000 -9.0250000E+01 3P 2.000 -9.0250000E+01 3P 2.000 -9.0250000E+01 3D* 2.000 -9.0250000E+01 3D* 2.000 -9.0250000E+01 3D 3.000 -9.0250000E+01 3D 3.000 -9.0250000E+01 4S 1.000 -5.0765625E+01 4S 1.000 -5.0765625E+01 4P* 1.000 -5.0765625E+01 4P* 1.000 -5.0765625E+01 4P 2.000 -5.0765625E+01 4P 2.000 -5.0765625E+01 4D* 2.000 -5.0765625E+01 4D* 2.000 -5.0765625E+01 4D 3.000 -5.0765625E+01 4D 3.000 -5.0765625E+01 5S 1.000 -3.2490000E+01 5S 1.000 -3.2490000E+01 5P* 1.000 -3.2490000E+01 5P* 1.000 -3.2490000E+01 5P 2.000 -3.2490000E+01 5P 2.000 -3.2490000E+01 5D* 1.000 -3.2490000E+01 N 5D* 0.000 -3.2490000E+01 N 6S 1.000 -2.2562500E+01 N 6S 1.000 -2.2562500E+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 929 RADIAL MESH POINTS REACH UP TO 15.9457159702649 A.U. La RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 3.57E-01 4.385451E+00 -3.113530E-01 -2.294566E-01 9.95E-01 -1.00E+00 0.000000E+00 1.006826E+00 1S -2827.62094 -2827.62094 2S -450.28052 -450.28052 2P* -425.05390 -425.05390 2P -395.02378 -395.02378 3S -95.01859 -95.01859 3P* -84.38682 -84.38682 3P -78.46833 -78.46833 3D* -59.85675 -59.85675 3D -58.57732 -58.57732 4S -18.37060 -18.37060 4P* -14.47320 -14.47320 4P -13.28541 -13.28541 4D* -6.90281 -6.90281 4D -6.70398 -6.70398 5S -2.71679 -2.71679 5P* -1.70432 -1.70432 5P -1.54207 -1.54207 5D* -0.35098 -0.35098 6S -0.42924 -0.42924 2 350 2 2.90E-01 4.164751E+00 -3.131339E-01 -2.427381E-01 8.29E-02 -6.51E-02 4.297674E-01 4.948525E-01 1S -2833.95195 -2833.95194 2S -451.72038 -451.71992 2P* -426.34659 -426.34626 2P -396.20698 -396.20660 3S -96.12842 -96.12819 3P* -85.43184 -85.43158 3P -79.50687 -79.50661 3D* -60.78117 -60.78078 3D -59.50373 -59.50334 4S -19.08451 -19.08371 4P* -15.14823 -15.14746 4P -13.92681 -13.92610 4D* -7.46832 -7.46760 4D -7.25968 -7.25896 5S -2.88494 -2.87993 5P* -1.83088 -1.82423 5P -1.65480 -1.64753 5D* -0.36255 -0.35296 6S -0.40469 -0.39697 3 350 3 1.97E-01 3.217089E+00 -4.686798E-01 -3.914941E-01 2.90E-01 -5.40E-02 5.031836E-01 5.571858E-01 1S -2844.20402 -2844.20406 2S -452.98708 -452.98607 2P* -427.08378 -427.08306 2P -396.78794 -396.78714 3S -96.79019 -96.78960 3P* -85.95598 -85.95534 3P -80.01805 -80.01738 3D* -61.16320 -61.16228 3D -59.88945 -59.88853 4S -19.47976 -19.47755 4P* -15.49724 -15.49515 4P -14.25037 -14.24845 4D* -7.73866 -7.73678 4D -7.52377 -7.52190 5S -2.93633 -2.92526 5P* -1.85787 -1.84291 5P -1.67444 -1.65789 5D* -0.31541 -0.28868 6S -0.30771 -0.28176 4 350 4 6.38E-02 2.616751E+00 -7.063893E-01 -6.640243E-01 2.35E-01 3.67E-02 4.891928E-01 4.525380E-01 1S -2845.61671 -2845.61677 2S -453.00155 -453.00007 2P* -427.10970 -427.10865 2P -396.77427 -396.77309 3S -96.84869 -96.84789 3P* -85.99576 -85.99488 3P -80.06321 -80.06230 3D* -61.13712 -61.13582 3D -59.86654 -59.86524 4S -19.52158 -19.51871 4P* -15.53057 -15.52784 4P -14.27680 -14.27430 4D* -7.74616 -7.74365 4D -7.52937 -7.52689 5S -2.89078 -2.87390 5P* -1.80793 -1.78525 5P -1.62314 -1.59813 5D* -0.25471 -0.22091 6S -0.26250 -0.23971 5 350 5 3.50E-02 4.385451E+00 -2.213793E-01 -2.294187E-01 5.89E-02 1.61E-02 6.087053E-01 5.926274E-01 1S -2845.77132 -2845.77144 2S -452.78765 -452.78546 2P* -426.98582 -426.98431 2P -396.62443 -396.62273 3S -96.83195 -96.83097 3P* -85.96428 -85.96318 3P -80.04525 -80.04414 3D* -61.02440 -61.02265 3D -59.75853 -59.75679 4S -19.53039 -19.52725 4P* -15.53263 -15.52967 4P -14.27503 -14.27234 4D* -7.72535 -7.72260 4D -7.50727 -7.50454 5S -2.85809 -2.83633 5P* -1.77978 -1.75143 5P -1.59746 -1.56659 5D* -0.24450 -0.20790 6S -0.26635 -0.24396 6 350 6 3.83E-03 2.616751E+00 -7.001869E-01 -6.975139E-01 5.14E-02 5.73E-03 6.167426E-01 6.110091E-01 1S -2845.86303 -2845.86316 2S -452.83994 -452.83784 2P* -427.04362 -427.04216 2P -396.68035 -396.67871 3S -96.86918 -96.86824 3P* -86.00262 -86.00157 3P -80.08420 -80.08314 3D* -61.06356 -61.06188 3D -59.79766 -59.79599 4S -19.56302 -19.55961 4P* -15.56454 -15.56130 4P -14.30462 -14.30163 4D* -7.75259 -7.74955 4D -7.53384 -7.53082 5S -2.86218 -2.83982 5P* -1.78259 -1.75366 5P -1.59984 -1.56841 5D* -0.24993 -0.21367 6S -0.27871 -0.25649 7 350 7 7.16E-04 1.602223E+00 -2.292660E+00 -2.294302E+00 3.35E-03 1.04E-03 6.256617E-01 6.246235E-01 1S -2845.84104 -2845.84117 2S -452.83075 -452.82865 2P* -427.03725 -427.03580 2P -396.67367 -396.67204 3S -96.85454 -96.85361 3P* -85.98801 -85.98696 3P -80.06963 -80.06858 3D* -61.04850 -61.04683 3D -59.78254 -59.78088 4S -19.55439 -19.55119 4P* -15.55639 -15.55336 4P -14.29726 -14.29448 4D* -7.74616 -7.74330 4D -7.52761 -7.52477 5S -2.86123 -2.83878 5P* -1.78145 -1.75256 5P -1.59862 -1.56728 5D* -0.24909 -0.21315 6S -0.27916 -0.25680 8 350 8 3.20E-04 2.720077E+00 -6.330928E-01 -6.328902E-01 1.09E-03 -2.38E-04 4.869999E-01 4.872381E-01 1S -2845.84089 -2845.84103 2S -452.83294 -452.83085 2P* -427.04181 -427.04037 2P -396.67781 -396.67618 3S -96.85282 -96.85191 3P* -85.98636 -85.98533 3P -80.06810 -80.06707 3D* -61.04643 -61.04477 3D -59.78044 -59.77880 4S -19.55454 -19.55143 4P* -15.55664 -15.55370 4P -14.29762 -14.29492 4D* -7.74659 -7.74379 4D -7.52806 -7.52528 5S -2.86210 -2.83937 5P* -1.78218 -1.75305 5P -1.59930 -1.56773 5D* -0.24937 -0.21335 6S -0.27934 -0.25689 9 350 9 1.76E-04 2.720077E+00 -6.330168E-01 -6.329051E-01 5.95E-04 4.75E-05 5.275307E-01 5.274831E-01 1S -2845.84283 -2845.84297 2S -452.83740 -452.83533 2P* -427.05006 -427.04863 2P -396.68535 -396.68375 3S -96.85182 -96.85092 3P* -85.98552 -85.98451 3P -80.06736 -80.06634 3D* -61.04483 -61.04320 3D -59.77880 -59.77719 4S -19.55455 -19.55156 4P* -15.55673 -15.55390 4P -14.29780 -14.29522 4D* -7.74669 -7.74400 4D -7.52817 -7.52549 5S -2.86192 -2.83932 5P* -1.78200 -1.75298 5P -1.59911 -1.56766 5D* -0.24922 -0.21325 6S -0.27925 -0.25681 10 350 10 4.39E-05 4.329203E+00 -2.361157E-01 -2.361261E-01 3.92E-04 3.90E-05 6.256621E-01 6.256231E-01 1S -2845.84205 -2845.84220 2S -452.83743 -452.83536 2P* -427.04997 -427.04855 2P -396.68531 -396.68370 3S -96.85210 -96.85119 3P* -85.98577 -85.98475 3P -80.06762 -80.06660 3D* -61.04508 -61.04346 3D -59.77906 -59.77745 4S -19.55487 -19.55190 4P* -15.55706 -15.55426 4P -14.29815 -14.29559 4D* -7.74705 -7.74438 4D -7.52852 -7.52587 5S -2.86192 -2.83941 5P* -1.78195 -1.75301 5P -1.59905 -1.56767 5D* -0.24912 -0.21317 6S -0.27921 -0.25677 11 350 11 5.54E-05 4.329203E+00 -2.361196E-01 -2.361327E-01 1.53E-04 2.62E-05 5.950047E-01 5.949786E-01 1S -2845.84205 -2845.84220 2S -452.83746 -452.83540 2P* -427.04998 -427.04855 2P -396.68532 -396.68372 3S -96.85210 -96.85120 3P* -85.98577 -85.98475 3P -80.06762 -80.06660 3D* -61.04509 -61.04347 3D -59.77907 -59.77746 4S -19.55479 -19.55183 4P* -15.55698 -15.55418 4P -14.29806 -14.29551 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86185 -2.83935 5P* -1.78189 -1.75295 5P -1.59899 -1.56761 5D* -0.24909 -0.21314 6S -0.27920 -0.25676 12 350 12 2.98E-05 4.273677E+00 -2.421542E-01 -2.421614E-01 6.14E-05 -6.01E-06 5.908393E-01 5.908453E-01 1S -2845.84205 -2845.84220 2S -452.83747 -452.83541 2P* -427.04998 -427.04855 2P -396.68532 -396.68372 3S -96.85212 -96.85122 3P* -85.98579 -85.98477 3P -80.06764 -80.06663 3D* -61.04511 -61.04349 3D -59.77909 -59.77748 4S -19.55479 -19.55183 4P* -15.55698 -15.55418 4P -14.29806 -14.29551 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86187 -2.83936 5P* -1.78191 -1.75297 5P -1.59900 -1.56763 5D* -0.24910 -0.21315 6S -0.27921 -0.25677 13 350 13 6.20E-06 4.164751E+00 -2.546079E-01 -2.546094E-01 2.95E-05 1.89E-06 1.414526E-01 1.414508E-01 1S -2845.84205 -2845.84220 2S -452.83747 -452.83541 2P* -427.04999 -427.04856 2P -396.68533 -396.68373 3S -96.85213 -96.85123 3P* -85.98579 -85.98478 3P -80.06765 -80.06663 3D* -61.04512 -61.04349 3D -59.77910 -59.77748 4S -19.55478 -19.55182 4P* -15.55698 -15.55417 4P -14.29805 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52579 5S -2.86188 -2.83937 5P* -1.78191 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27921 -0.25677 14 350 14 6.62E-07 2.977319E+00 -5.071611E-01 -5.071608E-01 5.97E-06 -5.54E-07 5.348055E-01 5.348060E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83542 2P* -427.04999 -427.04857 2P -396.68533 -396.68374 3S -96.85213 -96.85123 3P* -85.98580 -85.98478 3P -80.06765 -80.06663 3D* -61.04512 -61.04350 3D -59.77910 -59.77749 4S -19.55478 -19.55182 4P* -15.55698 -15.55417 4P -14.29805 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52579 5S -2.86188 -2.83937 5P* -1.78191 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27921 -0.25678 15 350 15 4.43E-07 2.977319E+00 -5.071610E-01 -5.071608E-01 2.23E-07 1.15E-07 7.569001E-02 7.568989E-02 1S -2845.84205 -2845.84220 2S -452.83748 -452.83542 2P* -427.04999 -427.04857 2P -396.68533 -396.68374 3S -96.85213 -96.85123 3P* -85.98579 -85.98478 3P -80.06765 -80.06663 3D* -61.04512 -61.04349 3D -59.77910 -59.77748 4S -19.55478 -19.55182 4P* -15.55698 -15.55417 4P -14.29805 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52579 5S -2.86188 -2.83937 5P* -1.78191 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27921 -0.25678 La RHFS FOR SPIN 1 R-MT= 2.36000 R*V= -4.26445 V= -1.80697 FOR SPIN 2 R-MT= 2.36000 R*V= -4.12405 V= -1.74748 La RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.8458421E+03 1.9177175E-06 8.5361746E-04 2.5065851E-02 6.2026841E+01 1S 1.000 -2.8458422E+03 1.9177168E-06 8.5361739E-04 2.5065850E-02 6.2026841E+01 2S 1.000 -4.5283748E+02 3.1770584E-04 1.3559679E-02 1.0697664E-01 1.4591220E+01 2S 1.000 -4.5283542E+02 3.1770510E-04 1.3559651E-02 1.0697651E-01 1.4591250E+01 2P* 1.000 -4.2704999E+02 2.0051295E-04 9.9602096E-03 8.9907479E-02 1.4571971E+01 2P* 1.000 -4.2704857E+02 2.0051159E-04 9.9601673E-03 8.9907277E-02 1.4572003E+01 2P 2.000 -3.9668533E+02 2.4803108E-04 1.1226579E-02 9.6007737E-02 1.3248516E+01 6.6816077E+03 2P 2.000 -3.9668374E+02 2.4802971E-04 1.1226536E-02 9.6007537E-02 1.3248545E+01 6.6816444E+03 3S 1.000 -9.6852128E+01 1.3078875E-02 9.2832051E-02 2.8482544E-01 5.2541265E+00 3S 1.000 -9.6851227E+01 1.3078353E-02 9.2830648E-02 2.8482364E-01 5.2541458E+00 3P* 1.000 -8.5985795E+01 1.2233054E-02 8.7689015E-02 2.7467680E-01 5.1659501E+00 3P* 1.000 -8.5984781E+01 1.2232552E-02 8.7687727E-02 2.7467524E-01 5.1659576E+00 3P 2.000 -8.0067650E+01 1.4375492E-02 9.5320141E-02 2.8670664E-01 4.8371659E+00 1.3360127E+03 3P 2.000 -8.0066632E+01 1.4374766E-02 9.5318260E-02 2.8670426E-01 4.8371878E+00 1.3360184E+03 3D* 2.000 -6.1045115E+01 1.1137166E-02 7.8457136E-02 2.5773738E-01 4.6997902E+00 2.1799107E+02 3D* 2.000 -6.1043494E+01 1.1136745E-02 7.8456292E-02 2.5773660E-01 4.6997862E+00 2.1798951E+02 3D 3.000 -5.9779095E+01 1.1711373E-02 8.0630684E-02 2.6151414E-01 4.6160784E+00 1.9894940E+02 3D 3.000 -5.9777485E+01 1.1710898E-02 8.0629696E-02 2.6151316E-01 4.6160769E+00 1.9894814E+02 4S 1.000 -1.9554784E+01 3.3928602E-01 4.8287675E-01 6.5415877E-01 2.1711576E+00 4S 1.000 -1.9551823E+01 3.3932981E-01 4.8292139E-01 6.5419179E-01 2.1709990E+00 4P* 1.000 -1.5556976E+01 4.0095495E-01 5.1759491E-01 6.7462193E-01 2.0671756E+00 4P* 1.000 -1.5554174E+01 4.0096130E-01 5.1763315E-01 6.7465384E-01 2.0670175E+00 4P 2.000 -1.4298054E+01 4.6852634E-01 5.5951679E-01 7.0155759E-01 1.9602774E+00 2.8519977E+02 4P 2.000 -1.4295501E+01 4.6847655E-01 5.5954055E-01 7.0158377E-01 1.9601269E+00 2.8514158E+02 4D* 2.000 -7.7469584E+00 7.4028566E-01 6.7379734E-01 7.6212981E-01 1.7410687E+00 3.8380207E+01 4D* 2.000 -7.7442988E+00 7.3912073E-01 6.7354055E-01 7.6203889E-01 1.7410988E+00 3.8378024E+01 4D 3.000 -7.5284336E+00 7.7835654E-01 6.9081031E-01 7.7175863E-01 1.7146946E+00 3.4719656E+01 4D 3.000 -7.5257856E+00 7.7699731E-01 6.9050658E-01 7.7164846E-01 1.7147490E+00 3.4718394E+01 5S 1.000 -2.8618772E+00 1.0997793E+01 2.7348822E+00 1.5604847E+00 8.5122600E-01 5S 1.000 -2.8393731E+00 1.0855637E+01 2.7175911E+00 1.5555671E+00 8.5452187E-01 5P* 1.000 -1.7819142E+00 1.8609182E+01 3.4830971E+00 1.7537367E+00 7.5026501E-01 5P* 1.000 -1.7529785E+00 1.8362790E+01 3.4577805E+00 1.7471098E+00 7.5395446E-01 5P 2.000 -1.5990123E+00 2.2389363E+01 3.8123235E+00 1.8341945E+00 7.1241253E-01 4.1091759E+01 5P 2.000 -1.5676388E+00 2.2136936E+01 3.7867542E+00 1.8276118E+00 7.1587952E-01 4.1644462E+01 5D* 1.000 -2.4910770E-01 2.1279184E+02 1.0394358E+01 2.9416562E+00 4.4834845E-01 2.4977723E+00 5D* 0.000 -2.1316076E-01 2.4570699E+02 1.0966919E+01 3.0070409E+00 4.4222879E-01 2.4470483E+00 6S 1.000 -2.7921477E-01 7.3180372E+02 2.1764195E+01 4.3872509E+00 2.8723036E-01 6S 1.000 -2.5677523E-01 8.0951894E+02 2.2776520E+01 4.4840646E+00 2.8025051E-01 TOTAL CHARGE FOR SPIN 1 : 29.0000000239864 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 26.8389404260460 TOTAL CHARGE FOR SPIN 2 : 28.0000000239864 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 26.4688121568746 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: 46.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 45.997694 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002306 TOTAL ENERGY (RYD): -16995.032021 SUM OF EI:-1.0546888E+04 NUC:-4.1348948E+04 COUL:-2.8203160E+04 V-XC SPIN 1:-2.6677589E+02 E-XC SPIN 1:-2.0428135E+02 V-XC SPIN 2:-2.6575737E+02 E-XC SPIN 2:-2.0350212E+02 La RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000 6S 1S 0.0000000 6S 2S 0.0000000 6S 3S 0.0000000 6S 4S 0.0000000 6S 5S 0.0000000