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 15.9441497894951 A.U. Fe RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.33E+00 1.936967E+00 -1.207434E+00 -5.184602E-01 9.50E-01 -1.00E+00 0.000000E+00 1.003105E+00 1S -505.22563 -505.22563 2S -60.12763 -60.12763 2P* -52.01018 -52.01018 2P -51.12983 -51.12983 3S -8.29702 -8.29702 3P* -5.91639 -5.91639 3P -5.80636 -5.80636 3D* -1.95785 -1.95785 3D -1.94576 -1.94576 4S -1.05997 -1.05997 2 350 2 7.49E-01 2.119325E+00 -8.370140E-01 -4.784563E-01 4.23E-01 8.46E-02 6.008322E-01 5.162804E-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 1.816399E+00 -8.411033E-01 -7.704262E-01 6.01E-01 9.85E-02 6.128626E-01 5.143454E-01 1S -513.91171 -513.90975 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 2.504759E+00 -3.845381E-01 -4.120023E-01 4.90E-01 -4.48E-02 1.531007E-01 1.979161E-01 1S -513.82210 -513.82136 2S -59.81780 -59.74717 2P* -51.48083 -51.42846 2P -50.56601 -50.51205 3S -6.70753 -6.52316 3P* -4.29229 -4.11003 3P -4.18016 -3.99862 3D* -0.40178 -0.23861 3D -0.39142 -0.22878 4S -0.35257 -0.28383 5 350 5 8.14E-03 1.045146E+00 -3.139696E+00 -3.114345E+00 3.60E-01 -2.06E-02 8.362530E-01 8.568494E-01 1S -514.15201 -514.15125 2S -60.02977 -59.95610 2P* -51.71916 -51.66447 2P -50.80260 -50.74627 3S -6.81703 -6.63169 3P* -4.40033 -4.21712 3P -4.28722 -4.10478 3D* -0.48782 -0.32144 3D -0.47698 -0.31106 4S -0.37465 -0.30469 6 350 6 1.14E-02 2.410013E+00 -4.278868E-01 -4.328353E-01 7.29E-02 7.68E-03 8.528494E-01 8.451714E-01 1S -514.07766 -514.07692 2S -59.99469 -59.91804 2P* -51.68354 -51.62655 2P -50.76709 -50.70842 3S -6.78697 -6.59998 3P* -4.37117 -4.18648 3P -4.25846 -4.07459 3D* -0.46514 -0.29859 3D -0.45446 -0.28840 4S -0.37242 -0.30324 7 350 7 2.36E-03 2.410013E+00 -4.297425E-01 -4.307612E-01 3.31E-02 -1.96E-03 4.995525E-01 5.015078E-01 1S -514.10069 -514.09995 2S -60.02653 -59.94829 2P* -51.71753 -51.65932 2P -50.80097 -50.74104 3S -6.79994 -6.61217 3P* -4.38370 -4.19831 3P -4.27092 -4.08637 3D* -0.47550 -0.30820 3D -0.46477 -0.29796 4S -0.37556 -0.30641 8 350 8 2.38E-03 2.379234E+00 -4.419516E-01 -4.430046E-01 5.89E-03 9.17E-04 8.470091E-01 8.460923E-01 1S -514.09659 -514.09585 2S -60.02908 -59.94970 2P* -51.72123 -51.66214 2P -50.80462 -50.74379 3S -6.79787 -6.60948 3P* -4.38175 -4.19579 3P -4.26901 -4.08392 3D* -0.47402 -0.30642 3D -0.46330 -0.29620 4S -0.37575 -0.30682 9 350 9 9.78E-04 2.410013E+00 -4.305084E-01 -4.309297E-01 3.76E-03 5.92E-04 2.054061E-01 2.048141E-01 1S -514.09966 -514.09892 2S -60.03547 -59.95538 2P* -51.72889 -51.66924 2P -50.81222 -50.75083 3S -6.79952 -6.61074 3P* -4.38341 -4.19709 3P -4.27066 -4.08523 3D* -0.47535 -0.30753 3D -0.46462 -0.29732 4S -0.37633 -0.30777 10 350 10 3.61E-04 2.289236E+00 -4.805384E-01 -4.807120E-01 3.32E-04 -1.86E-04 5.233650E-01 5.235511E-01 1S -514.09656 -514.09580 2S -60.03883 -59.95804 2P* -51.73218 -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 1.23E-04 2.740572E+00 -3.653463E-01 -3.653016E-01 5.25E-04 1.50E-04 8.327781E-01 8.326284E-01 1S -514.09530 -514.09454 2S -60.04151 -59.96010 2P* -51.73509 -51.67442 2P -50.81843 -50.75599 3S -6.79994 -6.61041 3P* -4.38371 -4.19671 3P -4.27098 -4.08490 3D* -0.47565 -0.30736 3D -0.46491 -0.29715 4S -0.37639 -0.30778 12 350 12 1.29E-04 2.740572E+00 -3.653296E-01 -3.652824E-01 2.36E-04 -2.38E-05 4.867256E-01 4.867494E-01 1S -514.09524 -514.09447 2S -60.04173 -59.96029 2P* -51.73529 -51.67460 2P -50.81863 -50.75618 3S -6.80004 -6.61048 3P* -4.38380 -4.19679 3P -4.27107 -4.08498 3D* -0.47573 -0.30743 3D -0.46499 -0.29722 4S -0.37638 -0.30778 13 350 13 6.41E-05 2.740572E+00 -3.653119E-01 -3.652884E-01 2.43E-04 1.71E-05 8.458374E-01 8.458203E-01 1S -514.09508 -514.09432 2S -60.04159 -59.96014 2P* -51.73515 -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 2.15E-05 2.740572E+00 -3.652959E-01 -3.652881E-01 2.77E-05 -3.19E-06 8.346632E-01 8.346664E-01 1S -514.09507 -514.09431 2S -60.04159 -59.96012 2P* -51.73514 -51.67444 2P -50.81848 -50.75601 3S -6.79998 -6.61038 3P* -4.38375 -4.19669 3P -4.27102 -4.08488 3D* -0.47567 -0.30735 3D -0.46494 -0.29713 4S -0.37634 -0.30775 15 350 15 6.04E-06 2.441190E+00 -4.193933E-01 -4.193959E-01 5.55E-05 5.88E-06 8.572068E-01 8.572010E-01 1S -514.09506 -514.09430 2S -60.04158 -59.96011 2P* -51.73513 -51.67442 2P -50.81847 -50.75599 3S -6.79999 -6.61035 3P* -4.38375 -4.19666 3P -4.27102 -4.08485 3D* -0.47568 -0.30733 3D -0.46494 -0.29712 4S -0.37634 -0.30776 16 350 16 3.17E-06 2.441190E+00 -4.193943E-01 -4.193956E-01 1.11E-05 1.26E-06 7.348618E-01 7.348605E-01 1S -514.09504 -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 17 350 17 1.48E-06 2.379234E+00 -4.427217E-01 -4.427224E-01 4.08E-06 7.99E-07 8.012591E-01 8.012583E-01 1S -514.09504 -514.09427 2S -60.04155 -59.96008 2P* -51.73511 -51.67439 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 18 350 18 9.98E-07 2.671019E+00 -3.845954E-01 -3.845950E-01 4.40E-06 -4.56E-07 5.482748E-01 5.482753E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 19 350 19 4.48E-07 2.671019E+00 -3.845952E-01 -3.845950E-01 2.39E-06 1.96E-07 8.605769E-01 8.605767E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.79999 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 20 350 20 2.50E-07 2.671019E+00 -3.845951E-01 -3.845950E-01 3.46E-07 -6.11E-08 8.894295E-01 8.894295E-01 1S -514.09504 -514.09427 2S -60.04156 -59.96008 2P* -51.73511 -51.67440 2P -50.81845 -50.75597 3S -6.80000 -6.61035 3P* -4.38376 -4.19666 3P -4.27103 -4.08485 3D* -0.47568 -0.30733 3D -0.46495 -0.29712 4S -0.37634 -0.30776 Fe RHFS FOR SPIN 1 R-MT= 2.26000 R*V= -2.43855 V= -1.07900 FOR SPIN 2 R-MT= 2.26000 R*V= -2.23386 V= -0.98843 Fe RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -5.1409504E+02 5.4317568E-05 4.5953380E-03 5.8452870E-02 2.5978953E+01 1S 1.000 -5.1409427E+02 5.4315658E-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 8.3982050E-02 2.6659637E-01 5.5831797E+00 2P* 1.000 -5.1735113E+01 9.2072500E-03 6.7145756E-02 2.3354263E-01 5.5238345E+00 2P* 1.000 -5.1674397E+01 9.1567138E-03 6.6982779E-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 -5.0755969E+01 9.5627399E-03 6.8602319E-02 2.3632010E-01 5.4300478E+00 4.6972811E+02 3S 1.000 -6.7999951E+00 9.4835780E-01 7.6227684E-01 8.1216228E-01 1.7478565E+00 3S 1.000 -6.6103509E+00 9.5732547E-01 7.6511674E-01 8.1357007E-01 1.7437205E+00 3P* 1.000 -4.3837617E+00 1.3220740E+00 8.6263457E-01 8.5438304E-01 1.6171013E+00 3P* 1.000 -4.1966632E+00 1.3460978E+00 8.6850994E-01 8.5697191E-01 1.6118424E+00 3P 2.000 -4.2710302E+00 1.3837110E+00 8.8210686E-01 8.6395441E-01 1.5943377E+00 5.8047685E+01 3P 2.000 -4.0848514E+00 1.4097402E+00 8.8831901E-01 8.6665850E-01 1.5890111E+00 5.7572377E+01 3D* 2.000 -4.7568287E-01 1.1479189E+01 1.8959586E+00 1.1744479E+00 1.1861878E+00 4.7829796E+00 3D* 2.000 -3.0733244E-01 1.7599087E+01 2.1961043E+00 1.2422657E+00 1.1514578E+00 4.5574227E+00 3D 2.500 -4.6494913E-01 1.1889175E+01 1.9250308E+00 1.1825820E+00 1.1792877E+00 4.6874377E+00 3D 0.000 -2.9711819E-01 1.8489630E+01 2.2410807E+00 1.2532689E+00 1.1436627E+00 4.4594327E+00 4S 1.000 -3.7634245E-01 2.0349793E+02 1.0753935E+01 3.0347139E+00 4.2931960E-01 4S 0.500 -3.0775837E-01 2.6234393E+02 1.2030252E+01 3.1978476E+00 4.0759055E-01 TOTAL CHARGE FOR SPIN 1 : 14.5000000002704 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.4082892250992 TOTAL CHARGE FOR SPIN 2 : 11.5000000002700 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 10.9122540258021 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: 11.998401 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001599 TOTAL ENERGY (RYD): -2545.132849 SUM OF EI:-1.4967105E+03 NUC:-6.0957533E+03 COUL:-3.9325186E+03 V-XC SPIN 1:-7.6083064E+01 E-XC SPIN 1:-5.8621648E+01 V-XC SPIN 2:-6.8630188E+01 E-XC SPIN 2:-5.2896601E+01 Fe RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 Si 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 0.0014/14 AND INCREMENT 0.0127 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -4.9000000E+01 1S 1.000 -4.9000000E+01 2S 1.000 -1.2250000E+01 2S 1.000 -1.2250000E+01 2P* 1.000 -1.2250000E+01 2P* 1.000 -1.2250000E+01 2P 2.000 -1.2250000E+01 2P 2.000 -1.2250000E+01 3S 1.000 -5.4444444E+00 N 3S 1.000 -5.4444444E+00 N 3P* 1.000 -5.4444444E+00 N 3P* 0.000 -5.4444444E+00 N 3P 1.000 -5.4444444E+00 N 3P 0.000 -5.4444444E+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 945 RADIAL MESH POINTS REACH UP TO 16.0453473429258 A.U. Si RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 7.49E-01 2.242112E+00 -7.947006E-01 -4.544592E-01 9.28E-01 -1.00E+00 0.000000E+00 1.010815E+00 1S -129.41846 -129.41846 2S -11.89155 -11.89155 2P* -8.90789 -8.90789 2P -8.85944 -8.85944 3S -1.34845 -1.34845 3P* -0.78569 -0.78569 3P -0.78220 -0.78220 2 350 2 4.45E-01 2.389065E+00 -6.160787E-01 -4.262473E-01 3.04E-01 6.32E-02 5.532772E-01 4.900500E-01 1S -129.63054 -129.62566 2S -11.15960 -11.15422 2P* -8.09559 -8.08848 2P -8.04785 -8.04075 3S -1.11980 -1.07584 3P* -0.58828 -0.54737 3P -0.58538 -0.54451 3 350 3 7.51E-02 2.545650E+00 -4.258605E-01 -3.961221E-01 5.15E-01 5.87E-02 4.791574E-01 4.204765E-01 1S -130.85533 -130.84627 2S -10.38524 -10.37474 2P* -7.20537 -7.19157 2P -7.15789 -7.14413 3S -0.87761 -0.76620 3P* -0.37587 -0.26634 3P -0.37345 -0.26395 4 350 4 4.25E-03 3.040862E+00 -3.332204E-01 -3.318092E-01 1.72E-01 1.38E-02 5.103359E-01 4.965377E-01 1S -131.07989 -131.07003 2S -10.24395 -10.23248 2P* -7.05109 -7.03595 2P -7.00359 -6.98850 3S -0.83627 -0.71281 3P* -0.34131 -0.22092 3P -0.33897 -0.21864 5 350 5 2.49E-03 1.173373E+00 -1.988870E+00 -1.993840E+00 2.69E-03 1.38E-03 5.412064E-01 5.398300E-01 1S -131.23035 -131.22007 2S -10.23969 -10.22808 2P* -7.04357 -7.02820 2P -6.99598 -6.98066 3S -0.83509 -0.71156 3P* -0.34040 -0.22040 3P -0.33805 -0.21813 6 350 6 1.18E-03 2.578178E+00 -3.914345E-01 -3.918967E-01 1.80E-03 3.71E-04 4.951849E-01 4.948139E-01 1S -131.23391 -131.22334 2S -10.23696 -10.22523 2P* -7.04058 -7.02505 2P -6.99300 -6.97751 3S -0.83534 -0.71172 3P* -0.34067 -0.22079 3P -0.33833 -0.21852 7 350 7 3.44E-04 2.358923E+00 -4.847826E-01 -4.849492E-01 1.77E-03 1.47E-04 1.961942E-01 1.960469E-01 1S -131.23782 -131.22725 2S -10.23776 -10.22601 2P* -7.04170 -7.02614 2P -6.99412 -6.97860 3S -0.83579 -0.71213 3P* -0.34104 -0.22118 3P -0.33869 -0.21891 8 350 8 1.57E-04 2.358923E+00 -4.848737E-01 -4.849500E-01 1.55E-04 -1.70E-05 5.477435E-01 5.477605E-01 1S -131.23765 -131.22708 2S -10.23772 -10.22598 2P* -7.04163 -7.02608 2P -6.99404 -6.97853 3S -0.83573 -0.71212 3P* -0.34099 -0.22115 3P -0.33864 -0.21888 9 350 9 3.51E-05 3.040862E+00 -3.321562E-01 -3.321445E-01 4.92E-05 -2.78E-05 5.452034E-01 5.452312E-01 1S -131.23789 -131.22732 2S -10.23771 -10.22598 2P* -7.04161 -7.02607 2P -6.99403 -6.97853 3S -0.83571 -0.71215 3P* -0.34097 -0.22116 3P -0.33863 -0.21889 10 350 10 9.40E-06 1.949852E+00 -7.479397E-01 -7.479467E-01 5.01E-05 -3.80E-06 1.768318E-01 1.768356E-01 1S -131.23785 -131.22728 2S -10.23769 -10.22596 2P* -7.04158 -7.02604 2P -6.99400 -6.97850 3S -0.83570 -0.71214 3P* -0.34096 -0.22115 3P -0.33861 -0.21888 11 350 11 4.50E-06 1.949852E+00 -7.479423E-01 -7.479457E-01 1.31E-05 -1.17E-06 4.732166E-01 4.732178E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22597 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33861 -0.21888 12 350 12 2.42E-06 2.578178E+00 -4.758066E-01 -4.758054E-01 1.49E-06 -2.46E-07 5.506319E-01 5.506321E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22597 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33862 -0.21888 13 350 13 2.55E-07 2.644485E+00 -4.510633E-01 -4.510632E-01 2.03E-07 1.09E-07 7.728287E-01 7.728286E-01 1S -131.23787 -131.22730 2S -10.23770 -10.22596 2P* -7.04159 -7.02605 2P -6.99401 -6.97851 3S -0.83570 -0.71215 3P* -0.34096 -0.22116 3P -0.33862 -0.21888 Si RHFS FOR SPIN 1 R-MT= 2.00000 R*V= -3.16339 V= -1.58170 FOR SPIN 2 R-MT= 2.00000 R*V= -2.83132 V= -1.41566 Si RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -1.3123787E+02 7.2079087E-04 1.6678470E-02 1.1128276E-01 1.3639117E+01 1S 1.000 -1.3122730E+02 7.2057942E-04 1.6676023E-02 1.1127504E-01 1.3639862E+01 2S 1.000 -1.0237696E+01 2.7626959E-01 3.8568114E-01 5.6791253E-01 2.5820885E+00 2S 1.000 -1.0225964E+01 2.7559665E-01 3.8556528E-01 5.6791091E-01 2.5813464E+00 2P* 1.000 -7.0415941E+00 2.9616833E-01 3.6323530E-01 5.3619691E-01 2.4697777E+00 2P* 1.000 -7.0260523E+00 2.9438975E-01 3.6290195E-01 5.3613809E-01 2.4691672E+00 2P 2.000 -6.9940110E+00 3.0064458E-01 3.6611318E-01 5.3842457E-01 2.4566750E+00 4.7946627E+01 2P 2.000 -6.9785104E+00 2.9878771E-01 3.6575792E-01 5.3835525E-01 2.4560895E+00 4.7907760E+01 3S 1.000 -8.3570310E-01 5.0394231E+01 5.4394994E+00 2.1634862E+00 6.2534286E-01 3S 1.000 -7.1214587E-01 5.2495424E+01 5.4746845E+00 2.1628202E+00 6.3172231E-01 3P* 1.000 -3.4096082E-01 1.5474439E+02 8.9887520E+00 2.7405868E+00 4.9005236E-01 3P* 0.000 -2.2115587E-01 2.0201604E+02 9.9589790E+00 2.8605595E+00 4.7742323E-01 3P 1.000 -3.3861527E-01 1.5674218E+02 9.0451489E+00 2.7491279E+00 4.8835702E-01 2.3962552E+00 3P 0.000 -2.1888138E-01 2.0560674E+02 1.0038244E+01 2.8716453E+00 4.7542186E-01 2.3203801E+00 TOTAL CHARGE FOR SPIN 1 : 8.00000000001256 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 6.04378797598977 TOTAL CHARGE FOR SPIN 2 : 6.00000000001257 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 5.47896331617703 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: 9.996433 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.003567 TOTAL ENERGY (RYD): -579.733781 SUM OF EI:-3.2716895E+02 NUC:-1.3843862E+03 COUL:-8.5518209E+02 V-XC SPIN 1:-2.7533087E+01 E-XC SPIN 1:-2.1329797E+01 V-XC SPIN 2:-2.5886552E+01 E-XC SPIN 2:-2.0052634E+01 Si 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