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 933 RADIAL MESH POINTS REACH UP TO 16.1128896408648 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.32E+00 1.928868E+00 -1.217284E+00 -5.236803E-01 9.50E-01 -1.00E+00 0.000000E+00 1.008096E+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 2.137959E+00 -8.227728E-01 -4.689828E-01 4.23E-01 8.46E-02 6.083948E-01 5.238362E-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 1.808702E+00 -8.496214E-01 -7.782314E-01 6.01E-01 9.85E-02 6.103118E-01 5.117842E-01 1S -513.90262 -513.90067 2S -59.90257 -59.85332 2P* -51.48588 -51.44883 2P -50.57468 -50.53655 3S -6.93661 -6.79181 3P* -4.51027 -4.36629 3P -4.39777 -4.25406 3D* -0.59513 -0.45923 3D -0.58419 -0.44848 4S -0.40368 -0.33539 4 350 4 6.66E-02 2.494850E+00 -3.877188E-01 -4.153955E-01 4.90E-01 -4.48E-02 1.544768E-01 1.992768E-01 1S -513.82130 -513.82057 2S -59.81786 -59.74725 2P* -51.48080 -51.42845 2P -50.56599 -50.51205 3S -6.70759 -6.52323 3P* -4.29233 -4.11009 3P -4.18021 -3.99867 3D* -0.40183 -0.23867 3D -0.39147 -0.22883 4S -0.35257 -0.28383 5 350 5 8.12E-03 1.040212E+00 -3.176150E+00 -3.150559E+00 3.59E-01 -2.06E-02 8.346671E-01 8.552350E-01 1S -514.15155 -514.15079 2S -60.02972 -59.95606 2P* -51.71878 -51.66410 2P -50.80224 -50.74592 3S -6.81699 -6.63164 3P* -4.40025 -4.21705 3P -4.28714 -4.10470 3D* -0.48778 -0.32141 3D -0.47695 -0.31103 4S -0.37464 -0.30468 6 350 6 1.14E-02 2.431478E+00 -4.199874E-01 -4.248435E-01 7.27E-02 7.67E-03 8.511474E-01 8.434795E-01 1S -514.07748 -514.07674 2S -59.99475 -59.91810 2P* -51.68344 -51.62646 2P -50.76700 -50.70833 3S -6.78698 -6.59999 3P* -4.37116 -4.18648 3P -4.25845 -4.07459 3D* -0.46515 -0.29860 3D -0.45447 -0.28841 4S -0.37242 -0.30324 7 350 7 2.37E-03 2.431478E+00 -4.218084E-01 -4.228108E-01 3.31E-02 -1.95E-03 5.045308E-01 5.064845E-01 1S -514.10059 -514.09985 2S -60.02655 -59.94831 2P* -51.71747 -51.65926 2P -50.80090 -50.74098 3S -6.79993 -6.61217 3P* -4.38369 -4.19829 3P -4.27090 -4.08636 3D* -0.47550 -0.30819 3D -0.46476 -0.29795 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.369715E+00 -4.457193E-01 -4.467831E-01 5.87E-03 9.16E-04 8.494007E-01 8.484847E-01 1S -514.09657 -514.09583 2S -60.02910 -59.94972 2P* -51.72120 -51.66211 2P -50.80459 -50.74377 3S -6.79787 -6.60948 3P* -4.38175 -4.19578 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.79E-04 2.400398E+00 -4.341494E-01 -4.345748E-01 3.76E-03 5.95E-04 2.071627E-01 2.065679E-01 1S -514.09984 -514.09909 2S -60.03549 -59.95540 2P* -51.72893 -51.66929 2P -50.81226 -50.75087 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27067 -4.08524 3D* -0.47535 -0.30754 3D -0.46462 -0.29732 4S -0.37633 -0.30777 10 350 10 3.62E-04 2.339425E+00 -4.587288E-01 -4.588947E-01 3.30E-04 -1.85E-04 5.211524E-01 5.213374E-01 1S -514.09662 -514.09586 2S -60.03882 -59.95803 2P* -51.73217 -51.67198 2P -50.81552 -50.75357 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 1.18E-04 2.729947E+00 -3.681998E-01 -3.681564E-01 5.05E-04 1.47E-04 8.355053E-01 8.353582E-01 1S -514.09530 -514.09454 2S -60.04153 -59.96012 2P* -51.73510 -51.67444 2P -50.81844 -50.75601 3S -6.79995 -6.61042 3P* -4.38372 -4.19672 3P -4.27099 -4.08491 3D* -0.47565 -0.30737 3D -0.46492 -0.29715 4S -0.37639 -0.30778 12 350 12 1.21E-04 2.729947E+00 -3.681835E-01 -3.681391E-01 1.83E-04 -2.13E-05 4.840423E-01 4.840636E-01 1S -514.09520 -514.09444 2S -60.04170 -59.96026 2P* -51.73527 -51.67457 2P -50.81861 -50.75615 3S -6.80003 -6.61047 3P* -4.38380 -4.19678 3P -4.27107 -4.08496 3D* -0.47572 -0.30742 3D -0.46499 -0.29721 4S -0.37638 -0.30777 13 350 13 6.25E-05 2.729947E+00 -3.681669E-01 -3.681439E-01 2.14E-04 1.47E-05 8.441383E-01 8.441236E-01 1S -514.09507 -514.09431 2S -60.04159 -59.96013 2P* -51.73514 -51.67445 2P -50.81849 -50.75602 3S -6.79997 -6.61039 3P* -4.38374 -4.19670 3P -4.27101 -4.08489 3D* -0.47567 -0.30736 3D -0.46494 -0.29714 4S -0.37634 -0.30775 14 350 14 1.75E-05 2.729947E+00 -3.681503E-01 -3.681438E-01 3.25E-05 -3.58E-06 1.805974E-01 1.806009E-01 1S -514.09506 -514.09430 2S -60.04158 -59.96012 2P* -51.73514 -51.67443 2P -50.81848 -50.75600 3S -6.79998 -6.61037 3P* -4.38375 -4.19669 3P -4.27102 -4.08487 3D* -0.47567 -0.30735 3D -0.46494 -0.29713 4S -0.37634 -0.30775 15 350 15 5.14E-06 2.431478E+00 -4.229137E-01 -4.229159E-01 4.98E-05 6.19E-06 8.441203E-01 8.441141E-01 1S -514.09505 -514.09429 2S -60.04156 -59.96009 2P* -51.73511 -51.67440 2P -50.81846 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 16 350 16 3.62E-06 2.431478E+00 -4.229146E-01 -4.229161E-01 5.87E-06 9.92E-07 8.306663E-01 8.306653E-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 17 350 17 5.58E-07 2.462960E+00 -4.526022E-01 -4.526020E-01 3.19E-06 -7.16E-07 5.572295E-01 5.572302E-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 18 350 18 2.03E-07 2.462960E+00 -4.526021E-01 -4.526020E-01 1.27E-06 7.83E-08 5.072873E-01 5.072872E-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 19 350 19 1.52E-07 2.462960E+00 -4.526021E-01 -4.526020E-01 2.13E-07 -3.25E-08 5.281233E-01 5.281233E-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= 2.28000 R*V= -2.41570 V= -1.05952 FOR SPIN 2 R-MT= 2.28000 R*V= -2.21113 V= -0.96979 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 8.4141815E-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 6.7145757E-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 9.6162874E-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 -6.7999953E+00 9.4835774E-01 7.6227682E-01 8.1216227E-01 1.7478565E+00 3S 1.000 -6.6103503E+00 9.5732556E-01 7.6511677E-01 8.1357008E-01 1.7437205E+00 3P* 1.000 -4.3837618E+00 1.3220739E+00 8.6263454E-01 8.5438303E-01 1.6171013E+00 3P* 1.000 -4.1966626E+00 1.3460980E+00 8.6850999E-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 8.8831907E-01 8.6665853E-01 1.5890111E+00 5.7572373E+01 3D* 2.000 -4.7568293E-01 1.1479193E+01 1.8959583E+00 1.1744478E+00 1.1861879E+00 4.7829801E+00 3D* 2.000 -3.0733208E-01 1.7599402E+01 2.1961072E+00 1.2422661E+00 1.1514576E+00 4.5574216E+00 3D 2.500 -4.6494919E-01 1.1889154E+01 1.9250303E+00 1.1825819E+00 1.1792877E+00 4.6874383E+00 3D 0.000 -2.9711784E-01 1.8489247E+01 2.2410784E+00 1.2532689E+00 1.1436626E+00 4.4594319E+00 4S 1.000 -3.7634235E-01 2.0349817E+02 1.0753930E+01 3.0347134E+00 4.2931962E-01 4S 0.500 -3.0775827E-01 2.6234606E+02 1.2030237E+01 3.1978458E+00 4.0759066E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002713 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.4269427297689 TOTAL CHARGE FOR SPIN 2 : 11.5000000002709 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9215417774764 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: 11.998550 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001450 TOTAL ENERGY (RYD): -2545.132858 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:-6.8630187E+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 P 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 0.0015/15 AND INCREMENT 0.0127 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -5.6250000E+01 1S 1.000 -5.6250000E+01 2S 1.000 -1.4062500E+01 2S 1.000 -1.4062500E+01 2P* 1.000 -1.4062500E+01 2P* 1.000 -1.4062500E+01 2P 2.000 -1.4062500E+01 2P 2.000 -1.4062500E+01 3S 1.000 -6.2500000E+00 N 3S 1.000 -6.2500000E+00 N 3P* 1.000 -6.2500000E+00 N 3P* 0.000 -6.2500000E+00 N 3P 2.000 -6.2500000E+00 N 3P 0.000 -6.2500000E+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 943 RADIAL MESH POINTS REACH UP TO 15.8321439812690 A.U. P RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 8.34E-01 2.180065E+00 -8.469827E-01 -4.617880E-01 9.25E-01 -1.00E+00 0.000000E+00 1.001915E+00 1S -150.73416 -150.73416 2S -14.23873 -14.23873 2P* -10.87861 -10.87861 2P -10.81109 -10.81109 3S -1.61187 -1.61187 3P* -0.94578 -0.94578 3P -0.94065 -0.94065 2 350 2 5.22E-01 2.293761E+00 -6.642527E-01 -4.362923E-01 2.81E-01 4.85E-02 5.946939E-01 5.462071E-01 1S -151.20311 -151.19456 2S -13.59599 -13.58710 2P* -10.15403 -10.14202 2P -10.08691 -10.07492 3S -1.38628 -1.31970 3P* -0.74230 -0.68045 3P -0.73777 -0.67600 3 350 3 9.10E-02 2.352814E+00 -4.699547E-01 -4.307616E-01 5.06E-01 4.06E-02 5.551177E-01 5.145541E-01 1S -152.87609 -152.85844 2S -12.92340 -12.90342 2P* -9.34460 -9.31771 2P -9.27731 -9.25050 3S -1.14156 -0.96174 3P* -0.51120 -0.33815 3P -0.50708 -0.33414 4 350 4 9.19E-03 2.382908E+00 -4.224653E-01 -4.263821E-01 2.01E-01 1.80E-02 5.989717E-01 5.809481E-01 1S -153.02099 -153.00071 2S -12.75485 -12.73251 2P* -9.16688 -9.13655 2P -9.09955 -9.06931 3S -1.08384 -0.88225 3P* -0.46074 -0.27064 3P -0.45675 -0.26686 5 350 5 2.43E-03 2.382908E+00 -4.252729E-01 -4.263106E-01 1.61E-02 5.72E-04 9.955225E-01 9.949507E-01 1S -153.13297 -153.11197 2S -12.76176 -12.73931 2P* -9.17217 -9.14166 2P -9.10475 -9.07433 3S -1.08669 -0.88656 3P* -0.46335 -0.27493 3P -0.45935 -0.27114 6 350 6 2.16E-04 2.883384E+00 -3.487367E-01 -3.486613E-01 5.27E-03 -1.56E-04 6.387550E-01 6.389113E-01 1S -153.13917 -153.11755 2S -12.76142 -12.73887 2P* -9.17239 -9.14173 2P -9.10496 -9.07439 3S -1.08794 -0.88792 3P* -0.46451 -0.27636 3P -0.46051 -0.27257 7 350 7 5.89E-05 9.665178E-01 -3.125749E+00 -3.125933E+00 5.97E-04 8.32E-05 4.704399E-01 4.703568E-01 1S -153.14023 -153.11846 2S -12.76044 -12.73787 2P* -9.17107 -9.14035 2P -9.10365 -9.07302 3S -1.08782 -0.88773 3P* -0.46440 -0.27619 3P -0.46040 -0.27241 8 350 8 5.35E-05 2.705852E+00 -4.067110E-01 -4.066892E-01 1.51E-04 -2.79E-05 4.069946E-01 4.070225E-01 1S -153.14148 -153.11970 2S -12.76081 -12.73825 2P* -9.17156 -9.14085 2P -9.10414 -9.07352 3S -1.08786 -0.88778 3P* -0.46444 -0.27623 3P -0.46044 -0.27245 9 350 9 3.23E-05 2.705852E+00 -4.067028E-01 -4.066897E-01 3.13E-05 4.26E-06 6.199675E-01 6.199632E-01 1S -153.14145 -153.11967 2S -12.76082 -12.73825 2P* -9.17155 -9.14084 2P -9.10413 -9.07351 3S -1.08786 -0.88777 3P* -0.46443 -0.27623 3P -0.46043 -0.27244 10 350 10 6.88E-06 2.883384E+00 -3.486681E-01 -3.486657E-01 2.87E-05 -4.27E-06 2.084946E-01 2.084989E-01 1S -153.14157 -153.11979 2S -12.76084 -12.73827 2P* -9.17157 -9.14085 2P -9.10414 -9.07352 3S -1.08786 -0.88776 3P* -0.46442 -0.27622 3P -0.46042 -0.27243 11 350 11 1.93E-06 1.824710E+00 -9.673253E-01 -9.673271E-01 1.98E-05 2.77E-06 6.151431E-01 6.151403E-01 1S -153.14153 -153.11975 2S -12.76082 -12.73826 2P* -9.17155 -9.14084 2P -9.10412 -9.07350 3S -1.08785 -0.88775 3P* -0.46442 -0.27621 3P -0.46042 -0.27243 12 350 12 9.91E-07 2.152533E+00 -6.820759E-01 -6.820752E-01 2.64E-06 -3.28E-07 6.470869E-01 6.470872E-01 1S -153.14154 -153.11976 2S -12.76082 -12.73826 2P* -9.17155 -9.14084 2P -9.10413 -9.07350 3S -1.08785 -0.88775 3P* -0.46442 -0.27621 3P -0.46042 -0.27243 13 350 13 4.71E-07 2.125348E+00 -7.011022E-01 -7.011019E-01 9.01E-07 2.07E-07 5.676081E-01 5.676079E-01 1S -153.14154 -153.11976 2S -12.76082 -12.73826 2P* -9.17155 -9.14083 2P -9.10412 -9.07350 3S -1.08785 -0.88775 3P* -0.46442 -0.27621 3P -0.46042 -0.27243 14 350 14 1.56E-07 2.883384E+00 -3.486657E-01 -3.486657E-01 1.51E-07 5.54E-08 6.100642E-01 6.100642E-01 1S -153.14154 -153.11976 2S -12.76082 -12.73826 2P* -9.17155 -9.14083 2P -9.10412 -9.07350 3S -1.08785 -0.88775 3P* -0.46442 -0.27621 3P -0.46042 -0.27243 P RHFS FOR SPIN 1 R-MT= 2.02000 R*V= -3.15867 V= -1.56370 FOR SPIN 2 R-MT= 2.02000 R*V= -2.63067 V= -1.30231 P RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.5314154E+02 5.4020520E-04 1.4448157E-02 1.0359168E-01 1.4648276E+01 1S 1.000 -1.5311976E+02 5.3994095E-04 1.4444579E-02 1.0357948E-01 1.4649640E+01 2S 1.000 -1.2760821E+01 1.9082408E-01 3.2223815E-01 5.1970457E-01 2.8247951E+00 2S 1.000 -1.2738258E+01 1.8994048E-01 3.2198220E-01 5.1963798E-01 2.8236582E+00 2P* 1.000 -9.1715502E+00 1.9086916E-01 2.9430623E-01 4.8389990E-01 2.7216785E+00 2P* 1.000 -9.1408345E+00 1.8923949E-01 2.9388805E-01 4.8380643E-01 2.7206626E+00 2P 2.000 -9.1041246E+00 1.9405530E-01 2.9690220E-01 4.8614969E-01 2.7052889E+00 6.2902445E+01 2P 2.000 -9.0735009E+00 1.9234867E-01 2.9645481E-01 4.8603999E-01 2.7043227E+00 6.2822411E+01 3S 1.000 -1.0878536E+00 2.9229789E+01 4.1553780E+00 1.8919617E+00 7.2068648E-01 3S 1.000 -8.8775099E-01 3.1604033E+01 4.2438636E+00 1.9036103E+00 7.2402072E-01 3P* 1.000 -4.6442214E-01 7.9423389E+01 6.4475770E+00 2.3215662E+00 5.8248061E-01 3P* 0.000 -2.7621285E-01 1.1456595E+02 7.4144753E+00 2.4615251E+00 5.6063908E-01 3P 2.000 -4.6042082E-01 8.0644481E+01 6.4958423E+00 2.3301706E+00 5.8005268E-01 3.7773234E+00 3P 0.000 -2.7242831E-01 1.1702369E+02 7.4883484E+00 2.4734607E+00 5.5769030E-01 3.5656406E+00 TOTAL CHARGE FOR SPIN 1 : 9.00000000001786 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 6.93109769919142 TOTAL CHARGE FOR SPIN 2 : 6.00000000001786 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 5.62113788521096 TOTAL CHARGE in sigma FOR SPIN 1 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.000000000000000E+000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.000000000000000E+000 TOTAL CORE-CHARGE: 10.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 9.999138 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000862 TOTAL ENERGY (RYD): -683.943063 SUM OF EI:-3.8978888E+02 NUC:-1.6318568E+03 COUL:-1.0166180E+03 V-XC SPIN 1:-3.1371292E+01 E-XC SPIN 1:-2.4288551E+01 V-XC SPIN 2:-2.8263203E+01 E-XC SPIN 2:-2.1880748E+01 P 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 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 0.0127 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 15.9889489722141 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.07E+00 1.383286E+00 -1.519036E+00 -7.340110E-01 7.61E-01 -1.00E+00 0.000000E+00 1.002445E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.94E-01 1.455647E+00 -1.172258E+00 -6.918624E-01 2.81E-01 -4.07E-02 2.419630E-01 2.827127E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.65E-02 1.512390E+00 -7.266347E-01 -6.688003E-01 5.42E-01 -5.09E-02 1.583930E-01 2.093257E-01 1S -37.71145 -37.64358 2S -1.93064 -1.71534 2P* -0.83601 -0.63165 2P -0.83318 -0.62900 4 350 4 3.45E-02 1.571346E+00 -6.159264E-01 -6.379481E-01 2.17E-01 2.78E-02 7.979194E-01 7.701467E-01 1S -37.72611 -37.64021 2S -1.81350 -1.57518 2P* -0.71701 -0.49491 2P -0.71428 -0.49244 5 350 5 4.35E-03 1.551443E+00 -6.472474E-01 -6.500721E-01 6.37E-02 -6.40E-03 7.701467E-01 7.765431E-01 1S -37.81676 -37.73001 2S -1.84575 -1.61071 2P* -0.74648 -0.52631 2P -0.74371 -0.52380 6 350 6 1.59E-03 2.274129E+00 -2.618209E-01 -2.634149E-01 6.46E-03 -7.22E-04 8.045847E-01 8.053068E-01 1S -37.82851 -37.74032 2S -1.85041 -1.61436 2P* -0.75081 -0.52970 2P -0.74804 -0.52718 7 350 7 4.48E-04 1.696241E+00 -5.929614E-01 -5.926956E-01 1.83E-03 -2.88E-04 8.171032E-01 8.173908E-01 1S -37.83491 -37.74558 2S -1.85204 -1.61498 2P* -0.75219 -0.53024 2P -0.74941 -0.52773 8 350 8 4.41E-04 1.696241E+00 -5.928617E-01 -5.926002E-01 6.35E-04 -1.42E-04 8.310434E-01 8.311855E-01 1S -37.83629 -37.74652 2S -1.85265 -1.61487 2P* -0.75266 -0.53010 2P -0.74989 -0.52758 9 350 9 2.34E-04 1.653544E+00 -6.290833E-01 -6.289363E-01 7.96E-04 1.96E-04 7.236844E-01 7.234882E-01 1S -37.83588 -37.74531 2S -1.85269 -1.61449 2P* -0.75267 -0.52968 2P -0.74989 -0.52716 10 350 10 6.41E-05 1.551443E+00 -6.490321E-01 -6.490737E-01 2.58E-04 6.01E-05 7.933683E-01 7.933083E-01 1S -37.83581 -37.74539 2S -1.85277 -1.61432 2P* -0.75272 -0.52954 2P -0.74995 -0.52703 11 350 11 1.61E-05 1.383286E+00 -8.542013E-01 -8.542150E-01 1.26E-04 4.29E-05 7.962724E-01 7.962295E-01 1S -37.83575 -37.74538 2S -1.85284 -1.61424 2P* -0.75277 -0.52947 2P -0.74999 -0.52696 12 350 12 1.10E-05 1.383286E+00 -8.542064E-01 -8.542158E-01 1.29E-05 7.62E-06 7.835180E-01 7.835103E-01 1S -37.83575 -37.74538 2S -1.85285 -1.61423 2P* -0.75278 -0.52947 2P -0.75000 -0.52695 13 350 13 1.12E-06 1.551443E+00 -6.490832E-01 -6.490839E-01 1.02E-05 3.67E-06 7.380323E-01 7.380286E-01 1S -37.83575 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 14 350 14 3.55E-07 1.297873E+00 -9.935940E-01 -9.935944E-01 8.22E-07 -2.55E-07 7.786242E-01 7.786244E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 3.06E-07 1.653544E+00 -6.289197E-01 -6.289195E-01 4.64E-07 -1.18E-07 8.016105E-01 8.016106E-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= 2.08000 R*V= -1.52136 V= -0.73142 FOR SPIN 2 R-MT= 2.08000 R*V= -1.34284 V= -0.64560 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7835755E+01 7.6382251E-03 5.3926207E-02 1.9972062E-01 7.6300550E+00 1S 1.000 -3.7745367E+01 7.5538754E-03 5.3673211E-02 1.9930629E-01 7.6414356E+00 2S 1.000 -1.8528467E+00 4.7755599E+00 1.5469883E+00 1.1285282E+00 1.2945608E+00 2S 1.000 -1.6142263E+00 5.5224181E+00 1.6413489E+00 1.1587287E+00 1.2622102E+00 2P* 1.000 -7.5277635E-01 1.0602599E+01 1.9998196E+00 1.2295297E+00 1.1278179E+00 2P* 1.000 -5.2946061E-01 1.6716624E+01 2.4110529E+00 1.3331323E+00 1.0679125E+00 2P 2.000 -7.4999904E-01 1.0674044E+01 2.0064156E+00 1.2315543E+00 1.1257283E+00 5.2773517E+00 2P 0.000 -5.2694706E-01 1.6859049E+01 2.4209076E+00 1.3357983E+00 1.0656640E+00 4.7785449E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000088 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.61152774067424 TOTAL CHARGE FOR SPIN 2 : 3.00000000000095 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.78667396653318 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): -150.116890 SUM OF EI:-8.1830430E+01 NUC:-3.5640717E+02 COUL:-2.1032411E+02 V-XC SPIN 1:-1.2609735E+01 E-XC SPIN 1:-9.8188395E+00 V-XC SPIN 2:-8.8362189E+00 E-XC SPIN 2:-6.8720448E+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 931 RADIAL MESH POINTS REACH UP TO 16.1975629382793 A.U. La RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 3.59E-01 4.402428E+00 -3.094459E-01 -2.276885E-01 9.95E-01 -1.00E+00 0.000000E+00 1.000083E+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 2.91E-01 4.181056E+00 -3.110437E-01 -2.409059E-01 8.29E-02 -6.51E-02 4.329426E-01 4.980326E-01 1S -2833.95195 -2833.95194 2S -451.72039 -451.71992 2P* -426.34660 -426.34626 2P -396.20698 -396.20661 3S -96.12842 -96.12819 3P* -85.43184 -85.43158 3P -79.50687 -79.50661 3D* -60.78117 -60.78079 3D -59.50373 -59.50334 4S -19.08452 -19.08371 4P* -15.14823 -15.14747 4P -13.92681 -13.92610 4D* -7.46832 -7.46760 4D -7.25968 -7.25896 5S -2.88494 -2.87994 5P* -1.83088 -1.82424 5P -1.65481 -1.64753 5D* -0.36255 -0.35296 6S -0.40470 -0.39697 3 350 3 1.95E-01 3.188991E+00 -4.774217E-01 -3.995693E-01 2.93E-01 -5.43E-02 5.062355E-01 5.605279E-01 1S -2844.20401 -2844.20405 2S -452.98708 -452.98607 2P* -427.08378 -427.08305 2P -396.78794 -396.78713 3S -96.79019 -96.78960 3P* -85.95598 -85.95534 3P -80.01806 -80.01739 3D* -61.16321 -61.16229 3D -59.88946 -59.88854 4S -19.47975 -19.47755 4P* -15.49723 -15.49515 4P -14.25036 -14.24845 4D* -7.73866 -7.73678 4D -7.52377 -7.52190 5S -2.93634 -2.92520 5P* -1.85791 -1.84275 5P -1.67450 -1.65767 5D* -0.31601 -0.28782 6S -0.30812 -0.28083 4 350 4 6.47E-02 2.628027E+00 -6.991936E-01 -6.567354E-01 2.31E-01 3.55E-02 4.827479E-01 4.471999E-01 1S -2845.61703 -2845.61709 2S -453.00171 -453.00023 2P* -427.10986 -427.10880 2P -396.77442 -396.77324 3S -96.84884 -96.84804 3P* -85.99591 -85.99503 3P -80.06335 -80.06245 3D* -61.13726 -61.13597 3D -59.86668 -59.86539 4S -19.52173 -19.51887 4P* -15.53071 -15.52800 4P -14.27694 -14.27445 4D* -7.74630 -7.74380 4D -7.52951 -7.52704 5S -2.89098 -2.87417 5P* -1.80823 -1.78561 5P -1.62347 -1.59854 5D* -0.25526 -0.22148 6S -0.26286 -0.24002 5 350 5 3.53E-02 4.402428E+00 -2.196444E-01 -2.276707E-01 6.16E-02 1.63E-02 6.104658E-01 5.941899E-01 1S -2845.77157 -2845.77168 2S -452.78859 -452.78640 2P* -426.98664 -426.98513 2P -396.62528 -396.62358 3S -96.83261 -96.83163 3P* -85.96496 -85.96386 3P -80.04588 -80.04477 3D* -61.02515 -61.02341 3D -59.75927 -59.75753 4S -19.53031 -19.52716 4P* -15.53253 -15.52957 4P -14.27491 -14.27222 4D* -7.72517 -7.72241 4D -7.50709 -7.50435 5S -2.85786 -2.83606 5P* -1.77959 -1.75119 5P -1.59729 -1.56637 5D* -0.24451 -0.20783 6S -0.26642 -0.24398 6 350 6 3.85E-03 2.628027E+00 -6.926983E-01 -6.900444E-01 5.13E-02 5.66E-03 6.173780E-01 6.117224E-01 1S -2845.86269 -2845.86282 2S -452.84000 -452.83789 2P* -427.04378 -427.04232 2P -396.68050 -396.67887 3S -96.86950 -96.86857 3P* -86.00294 -86.00189 3P -80.08451 -80.08345 3D* -61.06379 -61.06213 3D -59.79789 -59.79623 4S -19.56279 -19.55975 4P* -15.56431 -15.56144 4P -14.30439 -14.30178 4D* -7.75235 -7.74964 4D -7.53360 -7.53091 5S -2.86213 -2.83977 5P* -1.78253 -1.75361 5P -1.59978 -1.56837 5D* -0.24992 -0.21367 6S -0.27873 -0.25650 7 350 7 7.11E-04 1.589165E+00 -2.335775E+00 -2.337438E+00 3.27E-03 1.01E-03 6.269405E-01 6.259344E-01 1S -2845.84079 -2845.84093 2S -452.83074 -452.82864 2P* -427.03729 -427.03584 2P -396.67371 -396.67208 3S -96.85470 -96.85377 3P* -85.98816 -85.98712 3P -80.06978 -80.06874 3D* -61.04860 -61.04694 3D -59.78265 -59.78099 4S -19.55429 -19.55126 4P* -15.55629 -15.55343 4P -14.29716 -14.29455 4D* -7.74606 -7.74335 4D -7.52752 -7.52482 5S -2.86132 -2.83884 5P* -1.78152 -1.75261 5P -1.59868 -1.56733 5D* -0.24911 -0.21316 6S -0.27916 -0.25680 8 350 8 3.05E-04 2.731710E+00 -6.263835E-01 -6.261927E-01 1.00E-03 -2.34E-04 4.890913E-01 4.893251E-01 1S -2845.84074 -2845.84088 2S -452.83287 -452.83078 2P* -427.04178 -427.04033 2P -396.67777 -396.67614 3S -96.85284 -96.85193 3P* -85.98637 -85.98534 3P -80.06812 -80.06708 3D* -61.04641 -61.04476 3D -59.78042 -59.77879 4S -19.55442 -19.55142 4P* -15.55652 -15.55369 4P -14.29750 -14.29492 4D* -7.74647 -7.74379 4D -7.52795 -7.52527 5S -2.86208 -2.83953 5P* -1.78216 -1.75319 5P -1.59928 -1.56786 5D* -0.24935 -0.21338 6S -0.27932 -0.25689 9 350 9 1.61E-04 2.731710E+00 -6.263119E-01 -6.262112E-01 6.13E-04 4.83E-05 5.387506E-01 5.387023E-01 1S -2845.84287 -2845.84301 2S -452.83739 -452.83532 2P* -427.05005 -427.04862 2P -396.68535 -396.68374 3S -96.85188 -96.85097 3P* -85.98558 -85.98456 3P -80.06741 -80.06639 3D* -61.04487 -61.04324 3D -59.77884 -59.77722 4S -19.55450 -19.55154 4P* -15.55668 -15.55388 4P -14.29775 -14.29520 4D* -7.74665 -7.74398 4D -7.52812 -7.52547 5S -2.86190 -2.83938 5P* -1.78198 -1.75303 5P -1.59909 -1.56771 5D* -0.24920 -0.21325 6S -0.27924 -0.25680 10 350 10 3.94E-05 2.165741E+00 -1.090479E+00 -1.090436E+00 3.36E-04 3.24E-05 6.253513E-01 6.253189E-01 1S -2845.84205 -2845.84220 2S -452.83742 -452.83535 2P* -427.04997 -427.04854 2P -396.68530 -396.68370 3S -96.85210 -96.85119 3P* -85.98577 -85.98475 3P -80.06762 -80.06660 3D* -61.04508 -61.04345 3D -59.77906 -59.77744 4S -19.55484 -19.55188 4P* -15.55703 -15.55423 4P -14.29812 -14.29556 4D* -7.74702 -7.74436 4D -7.52849 -7.52584 5S -2.86191 -2.83941 5P* -1.78194 -1.75301 5P -1.59904 -1.56767 5D* -0.24912 -0.21318 6S -0.27921 -0.25677 11 350 11 5.17E-05 4.346010E+00 -2.343334E-01 -2.343456E-01 1.61E-04 2.61E-05 6.000241E-01 5.999980E-01 1S -2845.84205 -2845.84220 2S -452.83749 -452.83543 2P* -427.05001 -427.04859 2P -396.68535 -396.68375 3S -96.85212 -96.85122 3P* -85.98579 -85.98477 3P -80.06764 -80.06662 3D* -61.04511 -61.04349 3D -59.77909 -59.77748 4S -19.55479 -19.55183 4P* -15.55698 -15.55418 4P -14.29806 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52578 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 2.71E-05 4.290314E+00 -2.403262E-01 -2.403327E-01 6.12E-05 -6.43E-06 5.879790E-01 5.879854E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 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 -2.83937 5P* -1.78191 -1.75297 5P -1.59901 -1.56763 5D* -0.24910 -0.21315 6S -0.27921 -0.25677 13 350 13 7.84E-06 4.181056E+00 -2.526879E-01 -2.526899E-01 1.75E-05 -1.28E-06 5.463752E-01 5.463765E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 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 -19.55478 -19.55182 4P* -15.55697 -15.55417 4P -14.29805 -14.29550 4D* -7.74695 -7.74430 4D -7.52843 -7.52578 5S -2.86187 -2.83937 5P* -1.78191 -1.75297 5P -1.59901 -1.56764 5D* -0.24910 -0.21316 6S -0.27921 -0.25677 14 350 14 1.15E-06 2.989823E+00 -5.021209E-01 -5.021204E-01 1.01E-05 -8.10E-07 5.307065E-01 5.307073E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 3S -96.85212 -96.85122 3P* -85.98579 -85.98478 3P -80.06765 -80.06663 3D* -61.04511 -61.04349 3D -59.77909 -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 15 350 15 4.80E-07 2.989823E+00 -5.021207E-01 -5.021205E-01 2.03E-06 2.85E-07 5.540909E-01 5.540906E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 3S -96.85212 -96.85122 3P* -85.98579 -85.98478 3P -80.06765 -80.06663 3D* -61.04511 -61.04349 3D -59.77909 -59.77748 4S -19.55478 -19.55182 4P* -15.55697 -15.55417 4P -14.29805 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52578 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 16 350 16 2.37E-07 4.127475E+00 -2.590751E-01 -2.590752E-01 4.47E-07 6.75E-08 6.249991E-01 6.249990E-01 1S -2845.84205 -2845.84220 2S -452.83748 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 3S -96.85212 -96.85122 3P* -85.98579 -85.98478 3P -80.06765 -80.06663 3D* -61.04511 -61.04349 3D -59.77909 -59.77748 4S -19.55478 -19.55182 4P* -15.55697 -15.55417 4P -14.29805 -14.29550 4D* -7.74696 -7.74430 4D -7.52843 -7.52578 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 La RHFS FOR SPIN 1 R-MT= 2.34000 R*V= -4.31936 V= -1.84588 FOR SPIN 2 R-MT= 2.34000 R*V= -4.17993 V= -1.78630 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 -4.5283541E+02 3.1770509E-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 -3.9668373E+02 2.4802971E-04 1.1226536E-02 9.6007537E-02 1.3248545E+01 6.6816445E+03 3S 1.000 -9.6852125E+01 1.3078875E-02 9.2832050E-02 2.8482544E-01 5.2541265E+00 3S 1.000 -9.6851224E+01 1.3078353E-02 9.2830646E-02 2.8482364E-01 5.2541458E+00 3P* 1.000 -8.5985792E+01 1.2233054E-02 8.7689014E-02 2.7467680E-01 5.1659501E+00 3P* 1.000 -8.5984778E+01 1.2232552E-02 8.7687726E-02 2.7467523E-01 5.1659576E+00 3P 2.000 -8.0067647E+01 1.4375492E-02 9.5320141E-02 2.8670663E-01 4.8371659E+00 1.3360127E+03 3P 2.000 -8.0066629E+01 1.4374766E-02 9.5318259E-02 2.8670426E-01 4.8371879E+00 1.3360185E+03 3D* 2.000 -6.1045113E+01 1.1137166E-02 7.8457136E-02 2.5773738E-01 4.6997902E+00 2.1799107E+02 3D* 2.000 -6.1043492E+01 1.1136745E-02 7.8456292E-02 2.5773660E-01 4.6997862E+00 2.1798951E+02 3D 3.000 -5.9779093E+01 1.1711373E-02 8.0630684E-02 2.6151414E-01 4.6160784E+00 1.9894940E+02 3D 3.000 -5.9777483E+01 1.1710898E-02 8.0629696E-02 2.6151316E-01 4.6160769E+00 1.9894814E+02 4S 1.000 -1.9554783E+01 3.3928603E-01 4.8287676E-01 6.5415877E-01 2.1711576E+00 4S 1.000 -1.9551822E+01 3.3932982E-01 4.8292140E-01 6.5419180E-01 2.1709990E+00 4P* 1.000 -1.5556974E+01 4.0095496E-01 5.1759491E-01 6.7462193E-01 2.0671756E+00 4P* 1.000 -1.5554173E+01 4.0096131E-01 5.1763316E-01 6.7465384E-01 2.0670175E+00 4P 2.000 -1.4298053E+01 4.6852635E-01 5.5951680E-01 7.0155760E-01 1.9602773E+00 2.8519976E+02 4P 2.000 -1.4295500E+01 4.6847656E-01 5.5954056E-01 7.0158378E-01 1.9601269E+00 2.8514157E+02 4D* 2.000 -7.7469570E+00 7.4028566E-01 6.7379735E-01 7.6212981E-01 1.7410687E+00 3.8380206E+01 4D* 2.000 -7.7442973E+00 7.3912076E-01 6.7354056E-01 7.6203889E-01 1.7410988E+00 3.8378023E+01 4D 3.000 -7.5284322E+00 7.7835654E-01 6.9081032E-01 7.7175864E-01 1.7146946E+00 3.4719655E+01 4D 3.000 -7.5257842E+00 7.7699734E-01 6.9050659E-01 7.7164847E-01 1.7147490E+00 3.4718392E+01 5S 1.000 -2.8618756E+00 1.0997791E+01 2.7348820E+00 1.5604846E+00 8.5122603E-01 5S 1.000 -2.8393717E+00 1.0855637E+01 2.7175910E+00 1.5555670E+00 8.5452188E-01 5P* 1.000 -1.7819126E+00 1.8609181E+01 3.4830969E+00 1.7537367E+00 7.5026504E-01 5P* 1.000 -1.7529771E+00 1.8362791E+01 3.4577805E+00 1.7471097E+00 7.5395447E-01 5P 2.000 -1.5990107E+00 2.2389364E+01 3.8123234E+00 1.8341945E+00 7.1241256E-01 4.1091763E+01 5P 2.000 -1.5676374E+00 2.2136939E+01 3.7867543E+00 1.8276118E+00 7.1587953E-01 4.1644465E+01 5D* 1.000 -2.4910622E-01 2.1283107E+02 1.0394582E+01 2.9416722E+00 4.4834758E-01 2.4977649E+00 5D* 0.000 -2.1315962E-01 2.4579649E+02 1.0967406E+01 3.0070740E+00 4.4222718E-01 2.4470354E+00 6S 1.000 -2.7921331E-01 7.3184431E+02 2.1764126E+01 4.3872397E+00 2.8723093E-01 6S 1.000 -2.5677369E-01 8.0959414E+02 2.2776416E+01 4.4840455E+00 2.8025158E-01 TOTAL CHARGE FOR SPIN 1 : 29.0000000239853 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 26.8050895310720 TOTAL CHARGE FOR SPIN 2 : 28.0000000239843 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 26.4431206377195 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: 45.997431 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.002569 TOTAL ENERGY (RYD): -16995.032006 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