Ni 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 0.0014/28 AND INCREMENT 0.0134 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.9600000E+02 1S 1.000 -1.9600000E+02 2S 1.000 -4.9000000E+01 2S 1.000 -4.9000000E+01 2P* 1.000 -4.9000000E+01 2P* 1.000 -4.9000000E+01 2P 2.000 -4.9000000E+01 2P 2.000 -4.9000000E+01 3S 1.000 -2.1777778E+01 3S 1.000 -2.1777778E+01 3P* 1.000 -2.1777778E+01 3P* 1.000 -2.1777778E+01 3P 2.000 -2.1777778E+01 3P 2.000 -2.1777778E+01 3D* 2.000 -2.1777778E+01 N 3D* 2.000 -2.1777778E+01 N 3D 3.000 -2.1777778E+01 N 3D 1.000 -2.1777778E+01 N 4S 1.000 -1.2250000E+01 N 4S 1.000 -1.2250000E+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 947 RADIAL MESH POINTS REACH UP TO 15.9975916238231 A.U. Ni RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.39E+00 1.900122E+00 -1.279200E+00 -5.343003E-01 9.45E-01 -1.00E+00 0.000000E+00 1.006469E+00 1S -594.17198 -594.17198 2S -72.87369 -72.87369 2P* -63.79913 -63.79913 2P -62.56598 -62.56598 3S -10.48393 -10.48393 3P* -7.70084 -7.70084 3P -7.53754 -7.53754 3D* -2.93158 -2.93158 3D -2.91100 -2.91100 4S -1.33884 -1.33884 2 350 2 7.64E-01 2.143657E+00 -8.320327E-01 -4.717615E-01 4.20E-01 1.01E-01 6.357046E-01 5.344998E-01 1S -596.33038 -596.33025 2S -71.86585 -71.83950 2P* -62.75390 -62.73438 2P -61.50449 -61.48434 3S -9.24646 -9.19511 3P* -6.46931 -6.41885 3P -6.31098 -6.26094 3D* -1.75269 -1.70609 3D -1.73440 -1.68793 4S -0.90482 -0.89608 3 350 3 8.66E-02 1.492910E+00 -1.327980E+00 -1.222190E+00 5.42E-01 1.10E-01 6.379686E-01 5.283598E-01 1S -602.33879 -602.33862 2S -71.92846 -71.88102 2P* -62.54096 -62.50582 2P -61.26998 -61.23364 3S -8.42844 -8.30477 3P* -5.60565 -5.48339 3P -5.44341 -5.32165 3D* -0.90376 -0.79147 3D -0.88568 -0.77366 4S -0.46153 -0.43533 4 350 4 4.50E-02 2.004743E+00 -6.337432E-01 -6.636391E-01 3.42E-01 -3.39E-02 1.862499E-01 2.201358E-01 1S -603.16117 -603.16125 2S -71.87918 -71.81531 2P* -62.60275 -62.55588 2P -61.32184 -61.27333 3S -8.15369 -7.99653 3P* -5.34729 -5.19245 3P -5.18482 -5.03093 3D* -0.66274 -0.52579 3D -0.64527 -0.50888 4S -0.40374 -0.37791 5 350 5 9.21E-03 2.031786E+00 -6.268241E-01 -6.326477E-01 1.18E-01 -8.65E-03 5.053646E-01 5.140194E-01 1S -603.52219 -603.52227 2S -72.08047 -72.01107 2P* -62.84443 -62.79348 2P -61.56051 -61.50780 3S -8.23213 -8.07228 3P* -5.42665 -5.26913 3P -5.26334 -5.10687 3D* -0.72682 -0.58627 3D -0.70897 -0.56897 4S -0.42136 -0.39479 6 350 6 8.81E-03 2.004743E+00 -6.471954E-01 -6.529495E-01 1.71E-02 3.18E-03 9.325675E-01 9.293879E-01 1S -603.45366 -603.45373 2S -72.09526 -72.02184 2P* -62.86038 -62.80643 2P -61.57659 -61.52079 3S -8.22154 -8.05969 3P* -5.41563 -5.25620 3P -5.25268 -5.09439 3D* -0.71838 -0.57643 3D -0.70060 -0.55924 4S -0.42320 -0.39692 7 350 7 3.51E-03 1.874831E+00 -7.514737E-01 -7.541185E-01 1.29E-02 2.21E-03 2.116357E-01 2.094236E-01 1S -603.45466 -603.45473 2S -72.13241 -72.05648 2P* -62.90722 -62.85140 2P -61.62301 -61.56531 3S -8.22988 -8.06676 3P* -5.42410 -5.26345 3P -5.26114 -5.10170 3D* -0.72504 -0.58212 3D -0.70723 -0.56492 4S -0.42776 -0.40206 8 350 8 1.71E-03 2.585985E+00 -3.912407E-01 -3.905726E-01 2.03E-03 -5.95E-04 5.273971E-01 5.279917E-01 1S -603.42842 -603.42848 2S -72.15324 -72.07470 2P* -62.92549 -62.86765 2P -61.64149 -61.58172 3S -8.23202 -8.06802 3P* -5.42531 -5.26385 3P -5.26244 -5.10222 3D* -0.72649 -0.58276 3D -0.70866 -0.56556 4S -0.42756 -0.40172 9 350 9 4.04E-04 1.825254E+00 -8.000826E-01 -8.004062E-01 2.00E-03 3.90E-04 8.840442E-01 8.836542E-01 1S -603.42550 -603.42556 2S -72.16141 -72.08088 2P* -62.93357 -62.87430 2P -61.64958 -61.58833 3S -8.23210 -8.06704 3P* -5.42517 -5.26263 3P -5.26234 -5.10109 3D* -0.72642 -0.58162 3D -0.70859 -0.56443 4S -0.42700 -0.40114 10 350 10 1.98E-04 2.585985E+00 -3.905086E-01 -3.904312E-01 6.98E-04 -1.40E-04 5.282171E-01 5.283569E-01 1S -603.42612 -603.42617 2S -72.16517 -72.08448 2P* -62.93736 -62.87797 2P -61.65337 -61.59200 3S -8.23252 -8.06726 3P* -5.42556 -5.26286 3P -5.26273 -5.10133 3D* -0.72689 -0.58202 3D -0.70906 -0.56482 4S -0.42711 -0.40127 11 350 11 1.25E-04 1.082355E+00 -2.800504E+00 -2.800854E+00 8.46E-04 1.08E-04 9.418049E-01 9.416965E-01 1S -603.42551 -603.42556 2S -72.16451 -72.08375 2P* -62.93668 -62.87724 2P -61.65269 -61.59127 3S -8.23232 -8.06656 3P* -5.42537 -5.26222 3P -5.26255 -5.10070 3D* -0.72673 -0.58154 3D -0.70890 -0.56435 4S -0.42703 -0.40117 12 350 12 8.61E-05 2.585985E+00 -3.904742E-01 -3.904406E-01 4.26E-04 -5.03E-05 9.187789E-01 9.188292E-01 1S -603.42587 -603.42592 2S -72.16502 -72.08426 2P* -62.93719 -62.87776 2P -61.65320 -61.59178 3S -8.23257 -8.06686 3P* -5.42562 -5.26251 3P -5.26279 -5.10099 3D* -0.72694 -0.58178 3D -0.70911 -0.56459 4S -0.42704 -0.40120 13 350 13 3.07E-05 2.585985E+00 -3.904616E-01 -3.904496E-01 1.51E-04 1.57E-05 9.455651E-01 9.455494E-01 1S -603.42559 -603.42564 2S -72.16488 -72.08412 2P* -62.93705 -62.87761 2P -61.65307 -61.59164 3S -8.23246 -8.06674 3P* -5.42552 -5.26240 3P -5.26269 -5.10087 3D* -0.72686 -0.58169 3D -0.70903 -0.56450 4S -0.42701 -0.40118 14 350 14 2.12E-05 2.418407E+00 -4.493068E-01 -4.492973E-01 2.77E-05 4.46E-06 2.469653E-01 2.469608E-01 1S -603.42559 -603.42564 2S -72.16495 -72.08418 2P* -62.93711 -62.87767 2P -61.65313 -61.59170 3S -8.23248 -8.06675 3P* -5.42554 -5.26241 3P -5.26271 -5.10088 3D* -0.72688 -0.58171 3D -0.70905 -0.56451 4S -0.42701 -0.40117 15 350 15 6.59E-06 1.082355E+00 -2.800706E+00 -2.800724E+00 2.47E-05 -3.33E-06 2.033044E-01 2.033078E-01 1S -603.42554 -603.42558 2S -72.16496 -72.08419 2P* -62.93712 -62.87768 2P -61.65314 -61.59170 3S -8.23248 -8.06673 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58169 3D -0.70905 -0.56450 4S -0.42700 -0.40117 16 350 16 2.93E-06 1.978060E+00 -6.906559E-01 -6.906539E-01 7.50E-06 1.07E-06 3.560282E-01 3.560272E-01 1S -603.42553 -603.42557 2S -72.16497 -72.08421 2P* -62.93714 -62.87769 2P -61.65315 -61.59172 3S -8.23248 -8.06673 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72689 -0.58170 3D -0.70905 -0.56451 4S -0.42700 -0.40117 17 350 17 2.72E-06 1.825254E+00 -8.003548E-01 -8.003570E-01 9.23E-06 1.51E-06 5.283219E-01 5.283204E-01 1S -603.42552 -603.42557 2S -72.16497 -72.08421 2P* -62.93714 -62.87769 2P -61.65316 -61.59172 3S -8.23247 -8.06672 3P* -5.42553 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58169 3D -0.70904 -0.56450 4S -0.42699 -0.40117 18 350 18 5.24E-07 8.390781E-01 -5.178750E+00 -5.178748E+00 7.17E-06 -6.48E-07 9.202259E-01 9.202266E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65317 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72689 -0.58170 3D -0.70905 -0.56451 4S -0.42699 -0.40117 19 350 19 5.54E-07 1.825254E+00 -8.003558E-01 -8.003562E-01 1.72E-06 2.30E-07 9.523866E-01 9.523863E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65316 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58170 3D -0.70905 -0.56450 4S -0.42699 -0.40117 20 350 20 2.58E-07 1.825254E+00 -8.003559E-01 -8.003561E-01 4.81E-07 -7.79E-08 5.654857E-01 5.654858E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65317 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58170 3D -0.70905 -0.56450 4S -0.42699 -0.40117 Ni RHFS FOR SPIN 1 R-MT= 1.73000 R*V= -3.23472 V= -1.86978 FOR SPIN 2 R-MT= 1.73000 R*V= -3.12935 V= -1.80888 Ni RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -6.0342553E+02 3.9831454E-05 3.9351537E-03 5.4087405E-02 2.8093403E+01 1S 1.000 -6.0342558E+02 3.9830064E-05 3.9351182E-03 5.4087239E-02 2.8093440E+01 2S 1.000 -7.2164984E+01 8.7355644E-03 7.0791060E-02 2.4479751E-01 6.0956458E+00 2S 1.000 -7.2084214E+01 8.7074225E-03 7.0686107E-02 2.4462484E-01 6.1002643E+00 2P* 1.000 -6.2937150E+01 6.3539333E-03 5.5889802E-02 2.1318015E-01 6.0472513E+00 2P* 1.000 -6.2877703E+01 6.3272633E-03 5.5784284E-02 2.1299592E-01 6.0513209E+00 2P 2.000 -6.1653166E+01 6.6814466E-03 5.7461517E-02 2.1640693E-01 5.9218007E+00 6.0638906E+02 2P 2.000 -6.1591726E+01 6.6529925E-03 5.7350917E-02 2.1621584E-01 5.9258821E+00 6.0728787E+02 3S 1.000 -8.2324790E+00 6.5013678E-01 6.3166345E-01 7.3935352E-01 1.9255391E+00 3S 1.000 -8.0667233E+00 6.5693161E-01 6.3425530E-01 7.4074873E-01 1.9209590E+00 3P* 1.000 -5.4255383E+00 8.7128488E-01 7.0160885E-01 7.7071038E-01 1.7948003E+00 3P* 1.000 -5.2623828E+00 8.8802461E-01 7.0670811E-01 7.7320050E-01 1.7888482E+00 3P 2.000 -5.2627108E+00 9.1862832E-01 7.2005727E-01 7.8077001E-01 1.7651689E+00 7.7435941E+01 3P 2.000 -5.1008620E+00 9.3700548E-01 7.2550378E-01 7.8339314E-01 1.7591221E+00 7.6810965E+01 3D* 2.000 -7.2688452E-01 5.2579115E+00 1.3243697E+00 9.9167886E-01 1.3772367E+00 7.1642658E+00 3D* 2.000 -5.8169606E-01 6.8146070E+00 1.4540076E+00 1.0289369E+00 1.3486723E+00 6.9138667E+00 3D 3.000 -7.0904871E-01 5.4546287E+00 1.3456606E+00 9.9895770E-01 1.3683994E+00 6.9993342E+00 3D 1.000 -5.6450452E-01 7.1233984E+00 1.4816515E+00 1.0376761E+00 1.3391708E+00 6.7473341E+00 4S 1.000 -4.2699487E-01 1.4448180E+02 9.0087008E+00 2.7737293E+00 4.7120434E-01 4S 1.000 -4.0116925E-01 1.6229062E+02 9.5199241E+00 2.8494407E+00 4.5731020E-01 TOTAL CHARGE FOR SPIN 1 : 15.0000000000443 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5946327813999 TOTAL CHARGE FOR SPIN 2 : 13.0000000000444 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 11.7408554105361 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: 11.991043 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.008957 TOTAL ENERGY (RYD): -3041.244297 SUM OF EI:-1.7772562E+03 NUC:-7.3068866E+03 COUL:-4.7032513E+03 V-XC SPIN 1:-8.5673114E+01 E-XC SPIN 1:-6.5960033E+01 V-XC SPIN 2:-7.8798654E+01 E-XC SPIN 2:-6.0682197E+01 Ni 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 Ni 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 0.0014/28 AND INCREMENT 0.0134 ORBITAL OCCUPATION TRIAL ENERGIES 1S 1.000 -1.9600000E+02 1S 1.000 -1.9600000E+02 2S 1.000 -4.9000000E+01 2S 1.000 -4.9000000E+01 2P* 1.000 -4.9000000E+01 2P* 1.000 -4.9000000E+01 2P 2.000 -4.9000000E+01 2P 2.000 -4.9000000E+01 3S 1.000 -2.1777778E+01 3S 1.000 -2.1777778E+01 3P* 1.000 -2.1777778E+01 3P* 1.000 -2.1777778E+01 3P 2.000 -2.1777778E+01 3P 2.000 -2.1777778E+01 3D* 2.000 -2.1777778E+01 N 3D* 2.000 -2.1777778E+01 N 3D 3.000 -2.1777778E+01 N 3D 1.000 -2.1777778E+01 N 4S 1.000 -1.2250000E+01 N 4S 1.000 -1.2250000E+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 947 RADIAL MESH POINTS REACH UP TO 15.9975916238231 A.U. Ni RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.39E+00 1.900122E+00 -1.279200E+00 -5.343003E-01 9.45E-01 -1.00E+00 0.000000E+00 1.006469E+00 1S -594.17198 -594.17198 2S -72.87369 -72.87369 2P* -63.79913 -63.79913 2P -62.56598 -62.56598 3S -10.48393 -10.48393 3P* -7.70084 -7.70084 3P -7.53754 -7.53754 3D* -2.93158 -2.93158 3D -2.91100 -2.91100 4S -1.33884 -1.33884 2 350 2 7.64E-01 2.143657E+00 -8.320327E-01 -4.717615E-01 4.20E-01 1.01E-01 6.357046E-01 5.344998E-01 1S -596.33038 -596.33025 2S -71.86585 -71.83950 2P* -62.75390 -62.73438 2P -61.50449 -61.48434 3S -9.24646 -9.19511 3P* -6.46931 -6.41885 3P -6.31098 -6.26094 3D* -1.75269 -1.70609 3D -1.73440 -1.68793 4S -0.90482 -0.89608 3 350 3 8.66E-02 1.492910E+00 -1.327980E+00 -1.222190E+00 5.42E-01 1.10E-01 6.379686E-01 5.283598E-01 1S -602.33879 -602.33862 2S -71.92846 -71.88102 2P* -62.54096 -62.50582 2P -61.26998 -61.23364 3S -8.42844 -8.30477 3P* -5.60565 -5.48339 3P -5.44341 -5.32165 3D* -0.90376 -0.79147 3D -0.88568 -0.77366 4S -0.46153 -0.43533 4 350 4 4.50E-02 2.004743E+00 -6.337432E-01 -6.636391E-01 3.42E-01 -3.39E-02 1.862499E-01 2.201358E-01 1S -603.16117 -603.16125 2S -71.87918 -71.81531 2P* -62.60275 -62.55588 2P -61.32184 -61.27333 3S -8.15369 -7.99653 3P* -5.34729 -5.19245 3P -5.18482 -5.03093 3D* -0.66274 -0.52579 3D -0.64527 -0.50888 4S -0.40374 -0.37791 5 350 5 9.21E-03 2.031786E+00 -6.268241E-01 -6.326477E-01 1.18E-01 -8.65E-03 5.053646E-01 5.140194E-01 1S -603.52219 -603.52227 2S -72.08047 -72.01107 2P* -62.84443 -62.79348 2P -61.56051 -61.50780 3S -8.23213 -8.07228 3P* -5.42665 -5.26913 3P -5.26334 -5.10687 3D* -0.72682 -0.58627 3D -0.70897 -0.56897 4S -0.42136 -0.39479 6 350 6 8.81E-03 2.004743E+00 -6.471954E-01 -6.529495E-01 1.71E-02 3.18E-03 9.325675E-01 9.293879E-01 1S -603.45366 -603.45373 2S -72.09526 -72.02184 2P* -62.86038 -62.80643 2P -61.57659 -61.52079 3S -8.22154 -8.05969 3P* -5.41563 -5.25620 3P -5.25268 -5.09439 3D* -0.71838 -0.57643 3D -0.70060 -0.55924 4S -0.42320 -0.39692 7 350 7 3.51E-03 1.874831E+00 -7.514737E-01 -7.541185E-01 1.29E-02 2.21E-03 2.116357E-01 2.094236E-01 1S -603.45466 -603.45473 2S -72.13241 -72.05648 2P* -62.90722 -62.85140 2P -61.62301 -61.56531 3S -8.22988 -8.06676 3P* -5.42410 -5.26345 3P -5.26114 -5.10170 3D* -0.72504 -0.58212 3D -0.70723 -0.56492 4S -0.42776 -0.40206 8 350 8 1.71E-03 2.585985E+00 -3.912407E-01 -3.905726E-01 2.03E-03 -5.95E-04 5.273971E-01 5.279917E-01 1S -603.42842 -603.42848 2S -72.15324 -72.07470 2P* -62.92549 -62.86765 2P -61.64149 -61.58172 3S -8.23202 -8.06802 3P* -5.42531 -5.26385 3P -5.26244 -5.10222 3D* -0.72649 -0.58276 3D -0.70866 -0.56556 4S -0.42756 -0.40172 9 350 9 4.04E-04 1.825254E+00 -8.000826E-01 -8.004062E-01 2.00E-03 3.90E-04 8.840442E-01 8.836542E-01 1S -603.42550 -603.42556 2S -72.16141 -72.08088 2P* -62.93357 -62.87430 2P -61.64958 -61.58833 3S -8.23210 -8.06704 3P* -5.42517 -5.26263 3P -5.26234 -5.10109 3D* -0.72642 -0.58162 3D -0.70859 -0.56443 4S -0.42700 -0.40114 10 350 10 1.98E-04 2.585985E+00 -3.905086E-01 -3.904312E-01 6.98E-04 -1.40E-04 5.282171E-01 5.283569E-01 1S -603.42612 -603.42617 2S -72.16517 -72.08448 2P* -62.93736 -62.87797 2P -61.65337 -61.59200 3S -8.23252 -8.06726 3P* -5.42556 -5.26286 3P -5.26273 -5.10133 3D* -0.72689 -0.58202 3D -0.70906 -0.56482 4S -0.42711 -0.40127 11 350 11 1.25E-04 1.082355E+00 -2.800504E+00 -2.800854E+00 8.46E-04 1.08E-04 9.418049E-01 9.416965E-01 1S -603.42551 -603.42556 2S -72.16451 -72.08375 2P* -62.93668 -62.87724 2P -61.65269 -61.59127 3S -8.23232 -8.06656 3P* -5.42537 -5.26222 3P -5.26255 -5.10070 3D* -0.72673 -0.58154 3D -0.70890 -0.56435 4S -0.42703 -0.40117 12 350 12 8.61E-05 2.585985E+00 -3.904742E-01 -3.904406E-01 4.26E-04 -5.03E-05 9.187789E-01 9.188292E-01 1S -603.42587 -603.42592 2S -72.16502 -72.08426 2P* -62.93719 -62.87776 2P -61.65320 -61.59178 3S -8.23257 -8.06686 3P* -5.42562 -5.26251 3P -5.26279 -5.10099 3D* -0.72694 -0.58178 3D -0.70911 -0.56459 4S -0.42704 -0.40120 13 350 13 3.07E-05 2.585985E+00 -3.904616E-01 -3.904496E-01 1.51E-04 1.57E-05 9.455651E-01 9.455494E-01 1S -603.42559 -603.42564 2S -72.16488 -72.08412 2P* -62.93705 -62.87761 2P -61.65307 -61.59164 3S -8.23246 -8.06674 3P* -5.42552 -5.26240 3P -5.26269 -5.10087 3D* -0.72686 -0.58169 3D -0.70903 -0.56450 4S -0.42701 -0.40118 14 350 14 2.12E-05 2.418407E+00 -4.493068E-01 -4.492973E-01 2.77E-05 4.46E-06 2.469653E-01 2.469608E-01 1S -603.42559 -603.42564 2S -72.16495 -72.08418 2P* -62.93711 -62.87767 2P -61.65313 -61.59170 3S -8.23248 -8.06675 3P* -5.42554 -5.26241 3P -5.26271 -5.10088 3D* -0.72688 -0.58171 3D -0.70905 -0.56451 4S -0.42701 -0.40117 15 350 15 6.59E-06 1.082355E+00 -2.800706E+00 -2.800724E+00 2.47E-05 -3.33E-06 2.033044E-01 2.033078E-01 1S -603.42554 -603.42558 2S -72.16496 -72.08419 2P* -62.93712 -62.87768 2P -61.65314 -61.59170 3S -8.23248 -8.06673 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58169 3D -0.70905 -0.56450 4S -0.42700 -0.40117 16 350 16 2.93E-06 1.978060E+00 -6.906559E-01 -6.906539E-01 7.50E-06 1.07E-06 3.560282E-01 3.560272E-01 1S -603.42553 -603.42557 2S -72.16497 -72.08421 2P* -62.93714 -62.87769 2P -61.65315 -61.59172 3S -8.23248 -8.06673 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72689 -0.58170 3D -0.70905 -0.56451 4S -0.42700 -0.40117 17 350 17 2.72E-06 1.825254E+00 -8.003548E-01 -8.003570E-01 9.23E-06 1.51E-06 5.283219E-01 5.283204E-01 1S -603.42552 -603.42557 2S -72.16497 -72.08421 2P* -62.93714 -62.87769 2P -61.65316 -61.59172 3S -8.23247 -8.06672 3P* -5.42553 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58169 3D -0.70904 -0.56450 4S -0.42699 -0.40117 18 350 18 5.24E-07 8.390781E-01 -5.178750E+00 -5.178748E+00 7.17E-06 -6.48E-07 9.202259E-01 9.202266E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65317 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72689 -0.58170 3D -0.70905 -0.56451 4S -0.42699 -0.40117 19 350 19 5.54E-07 1.825254E+00 -8.003558E-01 -8.003562E-01 1.72E-06 2.30E-07 9.523866E-01 9.523863E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65316 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58170 3D -0.70905 -0.56450 4S -0.42699 -0.40117 20 350 20 2.58E-07 1.825254E+00 -8.003559E-01 -8.003561E-01 4.81E-07 -7.79E-08 5.654857E-01 5.654858E-01 1S -603.42553 -603.42558 2S -72.16498 -72.08421 2P* -62.93715 -62.87770 2P -61.65317 -61.59173 3S -8.23248 -8.06672 3P* -5.42554 -5.26238 3P -5.26271 -5.10086 3D* -0.72688 -0.58170 3D -0.70905 -0.56450 4S -0.42699 -0.40117 Ni RHFS FOR SPIN 1 R-MT= 1.73000 R*V= -3.23472 V= -1.86978 FOR SPIN 2 R-MT= 1.73000 R*V= -3.12935 V= -1.80888 Ni RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -6.0342553E+02 3.9831454E-05 3.9351537E-03 5.4087405E-02 2.8093403E+01 1S 1.000 -6.0342558E+02 3.9830064E-05 3.9351182E-03 5.4087239E-02 2.8093440E+01 2S 1.000 -7.2164984E+01 8.7355644E-03 7.0791060E-02 2.4479751E-01 6.0956458E+00 2S 1.000 -7.2084214E+01 8.7074225E-03 7.0686107E-02 2.4462484E-01 6.1002643E+00 2P* 1.000 -6.2937150E+01 6.3539333E-03 5.5889802E-02 2.1318015E-01 6.0472513E+00 2P* 1.000 -6.2877703E+01 6.3272633E-03 5.5784284E-02 2.1299592E-01 6.0513209E+00 2P 2.000 -6.1653166E+01 6.6814466E-03 5.7461517E-02 2.1640693E-01 5.9218007E+00 6.0638906E+02 2P 2.000 -6.1591726E+01 6.6529925E-03 5.7350917E-02 2.1621584E-01 5.9258821E+00 6.0728787E+02 3S 1.000 -8.2324790E+00 6.5013678E-01 6.3166345E-01 7.3935352E-01 1.9255391E+00 3S 1.000 -8.0667233E+00 6.5693161E-01 6.3425530E-01 7.4074873E-01 1.9209590E+00 3P* 1.000 -5.4255383E+00 8.7128488E-01 7.0160885E-01 7.7071038E-01 1.7948003E+00 3P* 1.000 -5.2623828E+00 8.8802461E-01 7.0670811E-01 7.7320050E-01 1.7888482E+00 3P 2.000 -5.2627108E+00 9.1862832E-01 7.2005727E-01 7.8077001E-01 1.7651689E+00 7.7435941E+01 3P 2.000 -5.1008620E+00 9.3700548E-01 7.2550378E-01 7.8339314E-01 1.7591221E+00 7.6810965E+01 3D* 2.000 -7.2688452E-01 5.2579115E+00 1.3243697E+00 9.9167886E-01 1.3772367E+00 7.1642658E+00 3D* 2.000 -5.8169606E-01 6.8146070E+00 1.4540076E+00 1.0289369E+00 1.3486723E+00 6.9138667E+00 3D 3.000 -7.0904871E-01 5.4546287E+00 1.3456606E+00 9.9895770E-01 1.3683994E+00 6.9993342E+00 3D 1.000 -5.6450452E-01 7.1233984E+00 1.4816515E+00 1.0376761E+00 1.3391708E+00 6.7473341E+00 4S 1.000 -4.2699487E-01 1.4448180E+02 9.0087008E+00 2.7737293E+00 4.7120434E-01 4S 1.000 -4.0116925E-01 1.6229062E+02 9.5199241E+00 2.8494407E+00 4.5731020E-01 TOTAL CHARGE FOR SPIN 1 : 15.0000000000443 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 13.5946327813999 TOTAL CHARGE FOR SPIN 2 : 13.0000000000444 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 11.7408554105361 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: 11.991043 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.008957 TOTAL ENERGY (RYD): -3041.244297 SUM OF EI:-1.7772562E+03 NUC:-7.3068866E+03 COUL:-4.7032513E+03 V-XC SPIN 1:-8.5673114E+01 E-XC SPIN 1:-6.5960033E+01 V-XC SPIN 2:-7.8798654E+01 E-XC SPIN 2:-6.0682197E+01 Ni 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 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 0.0006/57 AND INCREMENT 0.0159 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 899 RADIAL MESH POINTS REACH UP TO 16.1627483189248 A.U. La RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 3.56E-01 4.381176E+00 -3.118370E-01 -2.299053E-01 9.95E-01 -1.00E+00 0.000000E+00 1.018419E+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 4.176856E+00 -3.115794E-01 -2.413761E-01 8.29E-02 -6.51E-02 4.338237E-01 4.989104E-01 1S -2833.95193 -2833.95192 2S -451.72038 -451.71992 2P* -426.34659 -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 -60.78078 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 -1.82424 5P -1.65480 -1.64753 5D* -0.36255 -0.35296 6S -0.40469 -0.39697 3 350 3 1.95E-01 3.186518E+00 -4.782044E-01 -4.001263E-01 2.92E-01 -5.43E-02 5.090164E-01 5.632984E-01 1S -2844.20395 -2844.20399 2S -452.98707 -452.98606 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* -61.16321 -61.16228 3D -59.88946 -59.88853 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 -2.92521 5P* -1.85791 -1.84276 5P -1.67450 -1.65769 5D* -0.31566 -0.28784 6S -0.30811 -0.28091 4 350 4 6.46E-02 2.632400E+00 -6.964130E-01 -6.541431E-01 2.29E-01 3.54E-02 4.891342E-01 4.537311E-01 1S -2845.61680 -2845.61685 2S -453.00162 -453.00014 2P* -427.10978 -427.10873 2P -396.77434 -396.77317 3S -96.84877 -96.84796 3P* -85.99584 -85.99496 3P -80.06328 -80.06237 3D* -61.13719 -61.13589 3D -59.86662 -59.86532 4S -19.52167 -19.51880 4P* -15.53065 -15.52793 4P -14.27688 -14.27439 4D* -7.74624 -7.74374 4D -7.52945 -7.52697 5S -2.89087 -2.87420 5P* -1.80805 -1.78573 5P -1.62326 -1.59869 5D* -0.25489 -0.22179 6S -0.26265 -0.24013 5 350 5 3.49E-02 4.381176E+00 -2.218361E-01 -2.298583E-01 6.19E-02 1.62E-02 6.104130E-01 5.941813E-01 1S -2845.77176 -2845.77187 2S -452.78922 -452.78704 2P* -426.98724 -426.98572 2P -396.62589 -396.62419 3S -96.83302 -96.83203 3P* -85.96538 -85.96427 3P -80.04627 -80.04516 3D* -61.02561 -61.02386 3D -59.75972 -59.75798 4S -19.53053 -19.52737 4P* -15.53275 -15.52977 4P -14.27512 -14.27242 4D* -7.72539 -7.72262 4D -7.50731 -7.50456 5S -2.85808 -2.83631 5P* -1.77973 -1.75145 5P -1.59741 -1.56663 5D* -0.24446 -0.20805 6S -0.26638 -0.24406 6 350 6 3.84E-03 2.632400E+00 -6.898306E-01 -6.871900E-01 5.09E-02 5.76E-03 6.182360E-01 6.124764E-01 1S -2845.86179 -2845.86192 2S -452.83996 -452.83785 2P* -427.04347 -427.04201 2P -396.68025 -396.67861 3S -96.86910 -96.86817 3P* -86.00251 -86.00146 3P -80.08407 -80.08302 3D* -61.06348 -61.06181 3D -59.79757 -59.79591 4S -19.56252 -19.55948 4P* -15.56404 -15.56116 4P -14.30413 -14.30151 4D* -7.75214 -7.74943 4D -7.53340 -7.53070 5S -2.86214 -2.83976 5P* -1.78253 -1.75361 5P -1.59977 -1.56836 5D* -0.24988 -0.21367 6S -0.27870 -0.25649 7 350 7 7.02E-04 1.607040E+00 -2.277018E+00 -2.278618E+00 3.09E-03 1.00E-03 6.258600E-01 6.248563E-01 1S -2845.84041 -2845.84055 2S -452.83079 -452.82868 2P* -427.03724 -427.03578 2P -396.67368 -396.67204 3S -96.85457 -96.85365 3P* -85.98803 -85.98698 3P -80.06964 -80.06860 3D* -61.04851 -61.04684 3D -59.78255 -59.78089 4S -19.55423 -19.55120 4P* -15.55623 -15.55336 4P -14.29709 -14.29448 4D* -7.74600 -7.74329 4D -7.52746 -7.52476 5S -2.86128 -2.83882 5P* -1.78149 -1.75259 5P -1.59865 -1.56731 5D* -0.24911 -0.21317 6S -0.27917 -0.25681 8 350 8 3.20E-04 2.717561E+00 -6.345480E-01 -6.343452E-01 1.03E-03 -2.33E-04 4.871903E-01 4.874231E-01 1S -2845.84055 -2845.84069 2S -452.83293 -452.83083 2P* -427.04178 -427.04033 2P -396.67778 -396.67616 3S -96.85282 -96.85190 3P* -85.98634 -85.98531 3P -80.06808 -80.06705 3D* -61.04639 -61.04474 3D -59.78041 -59.77877 4S -19.55442 -19.55143 4P* -15.55653 -15.55369 4P -14.29750 -14.29492 4D* -7.74648 -7.74380 4D -7.52796 -7.52528 5S -2.86211 -2.83953 5P* -1.78220 -1.75319 5P -1.59931 -1.56786 5D* -0.24936 -0.21338 6S -0.27933 -0.25689 9 350 9 1.65E-04 2.717561E+00 -6.344720E-01 -6.343676E-01 6.27E-04 5.54E-05 5.414228E-01 5.413674E-01 1S -2845.84272 -2845.84286 2S -452.83732 -452.83527 2P* -427.05000 -427.04858 2P -396.68529 -396.68370 3S -96.85177 -96.85087 3P* -85.98547 -85.98445 3P -80.06731 -80.06629 3D* -61.04476 -61.04314 3D -59.77874 -59.77713 4S -19.55448 -19.55152 4P* -15.55667 -15.55386 4P -14.29773 -14.29517 4D* -7.74663 -7.74396 4D -7.52810 -7.52545 5S -2.86191 -2.83937 5P* -1.78199 -1.75302 5P -1.59910 -1.56770 5D* -0.24921 -0.21325 6S -0.27924 -0.25681 10 350 10 4.18E-05 2.174639E+00 -1.079057E+00 -1.079011E+00 3.25E-04 3.28E-05 6.253347E-01 6.253019E-01 1S -2845.84198 -2845.84212 2S -452.83740 -452.83533 2P* -427.04996 -427.04853 2P -396.68529 -396.68369 3S -96.85207 -96.85117 3P* -85.98575 -85.98473 3P -80.06760 -80.06658 3D* -61.04505 -61.04342 3D -59.77903 -59.77742 4S -19.55485 -19.55189 4P* -15.55704 -15.55424 4P -14.29813 -14.29557 4D* -7.74702 -7.74436 4D -7.52850 -7.52584 5S -2.86190 -2.83940 5P* -1.78194 -1.75301 5P -1.59904 -1.56767 5D* -0.24913 -0.21318 6S -0.27921 -0.25677 11 350 11 5.12E-05 4.381176E+00 -2.306516E-01 -2.306634E-01 1.58E-04 2.47E-05 6.059796E-01 6.059550E-01 1S -2845.84198 -2845.84212 2S -452.83748 -452.83542 2P* -427.05001 -427.04859 2P -396.68535 -396.68375 3S -96.85211 -96.85121 3P* -85.98579 -85.98477 3P -80.06764 -80.06662 3D* -61.04511 -61.04348 3D -59.77909 -59.77747 4S -19.55481 -19.55184 4P* -15.55700 -15.55419 4P -14.29807 -14.29552 4D* -7.74697 -7.74431 4D -7.52845 -7.52580 5S -2.86186 -2.83935 5P* -1.78189 -1.75296 5P -1.59899 -1.56762 5D* -0.24909 -0.21315 6S -0.27920 -0.25676 12 350 12 2.81E-05 4.311982E+00 -2.379737E-01 -2.379804E-01 5.30E-05 -5.07E-06 5.932247E-01 5.932298E-01 1S -2845.84198 -2845.84212 2S -452.83747 -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 -80.06662 3D* -61.04511 -61.04348 3D -59.77909 -59.77747 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 -0.21316 6S -0.27921 -0.25677 13 350 13 6.54E-06 4.176856E+00 -2.531815E-01 -2.531832E-01 1.98E-05 -1.56E-06 5.372611E-01 5.372626E-01 1S -2845.84198 -2845.84212 2S -452.83747 -452.83541 2P* -427.04999 -427.04857 2P -396.68533 -396.68373 3S -96.85213 -96.85122 3P* -85.98579 -85.98478 3P -80.06765 -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 -14.29550 4D* -7.74696 -7.74430 4D -7.52844 -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 14 350 14 1.24E-06 2.942712E+00 -5.215845E-01 -5.215839E-01 5.69E-06 -6.09E-07 5.350645E-01 5.350651E-01 1S -2845.84198 -2845.84212 2S -452.83747 -452.83541 2P* -427.05000 -427.04857 2P -396.68534 -396.68374 3S -96.85213 -96.85123 3P* -85.98580 -85.98478 3P -80.06765 -80.06664 3D* -61.04512 -61.04350 3D -59.77910 -59.77749 4S -19.55479 -19.55183 4P* -15.55698 -15.55418 4P -14.29806 -14.29550 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86188 -2.83938 5P* -1.78192 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27922 -0.25678 15 350 15 6.71E-07 2.942712E+00 -5.215843E-01 -5.215840E-01 1.24E-06 1.93E-07 6.182068E-01 6.182066E-01 1S -2845.84198 -2845.84212 2S -452.83747 -452.83541 2P* -427.05000 -427.04857 2P -396.68534 -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 -19.55479 -19.55182 4P* -15.55698 -15.55418 4P -14.29806 -14.29550 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86188 -2.83937 5P* -1.78192 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27922 -0.25678 16 350 16 2.66E-07 4.381176E+00 -2.306626E-01 -2.306627E-01 8.04E-07 1.14E-07 6.262085E-01 6.262084E-01 1S -2845.84198 -2845.84212 2S -452.83747 -452.83541 2P* -427.05000 -427.04857 2P -396.68534 -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 -19.55479 -19.55182 4P* -15.55698 -15.55418 4P -14.29806 -14.29550 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86188 -2.83937 5P* -1.78192 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27922 -0.25678 17 350 17 1.91E-07 4.381176E+00 -2.306626E-01 -2.306627E-01 8.45E-08 3.02E-08 6.136523E-01 6.136523E-01 1S -2845.84198 -2845.84212 2S -452.83747 -452.83541 2P* -427.05000 -427.04857 2P -396.68534 -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 -19.55479 -19.55182 4P* -15.55698 -15.55418 4P -14.29806 -14.29550 4D* -7.74696 -7.74430 4D -7.52844 -7.52579 5S -2.86188 -2.83937 5P* -1.78192 -1.75298 5P -1.59901 -1.56764 5D* -0.24911 -0.21316 6S -0.27922 -0.25678 La RHFS FOR SPIN 1 R-MT= 2.47000 R*V= -3.98130 V= -1.61186 FOR SPIN 2 R-MT= 2.47000 R*V= -3.83866 V= -1.55411 La RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -2.8458420E+03 1.9177176E-06 8.5361750E-04 2.5065851E-02 6.2026838E+01 1S 1.000 -2.8458421E+03 1.9177169E-06 8.5361742E-04 2.5065851E-02 6.2026838E+01 2S 1.000 -4.5283747E+02 3.1770586E-04 1.3559679E-02 1.0697665E-01 1.4591219E+01 2S 1.000 -4.5283541E+02 3.1770511E-04 1.3559651E-02 1.0697651E-01 1.4591249E+01 2P* 1.000 -4.2705000E+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 8.9907278E-02 1.4572003E+01 2P 2.000 -3.9668534E+02 2.4803108E-04 1.1226579E-02 9.6007737E-02 1.3248516E+01 6.6816076E+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 -9.6852127E+01 1.3078876E-02 9.2832053E-02 2.8482544E-01 5.2541264E+00 3S 1.000 -9.6851226E+01 1.3078353E-02 9.2830649E-02 2.8482365E-01 5.2541457E+00 3P* 1.000 -8.5985796E+01 1.2233054E-02 8.7689015E-02 2.7467680E-01 5.1659501E+00 3P* 1.000 -8.5984782E+01 1.2232552E-02 8.7687727E-02 2.7467524E-01 5.1659576E+00 3P 2.000 -8.0067652E+01 1.4375492E-02 9.5320141E-02 2.8670664E-01 4.8371659E+00 1.3360127E+03 3P 2.000 -8.0066634E+01 1.4374766E-02 9.5318259E-02 2.8670426E-01 4.8371878E+00 1.3360184E+03 3D* 2.000 -6.1045117E+01 1.1137166E-02 7.8457136E-02 2.5773739E-01 4.6997901E+00 2.1799107E+02 3D* 2.000 -6.1043496E+01 1.1136745E-02 7.8456292E-02 2.5773660E-01 4.6997862E+00 2.1798951E+02 3D 3.000 -5.9779097E+01 1.1711373E-02 8.0630685E-02 2.6151414E-01 4.6160783E+00 1.9894939E+02 3D 3.000 -5.9777487E+01 1.1710898E-02 8.0629696E-02 2.6151316E-01 4.6160769E+00 1.9894814E+02 4S 1.000 -1.9554786E+01 3.3928604E-01 4.8287677E-01 6.5415878E-01 2.1711575E+00 4S 1.000 -1.9551825E+01 3.3932982E-01 4.8292140E-01 6.5419180E-01 2.1709989E+00 4P* 1.000 -1.5556977E+01 4.0095495E-01 5.1759491E-01 6.7462193E-01 2.0671756E+00 4P* 1.000 -1.5554176E+01 4.0096130E-01 5.1763316E-01 6.7465384E-01 2.0670175E+00 4P 2.000 -1.4298056E+01 4.6852633E-01 5.5951679E-01 7.0155759E-01 1.9602773E+00 2.8519976E+02 4P 2.000 -1.4295503E+01 4.6847654E-01 5.5954055E-01 7.0158377E-01 1.9601269E+00 2.8514158E+02 4D* 2.000 -7.7469599E+00 7.4028565E-01 6.7379734E-01 7.6212980E-01 1.7410687E+00 3.8380206E+01 4D* 2.000 -7.7443003E+00 7.3912072E-01 6.7354055E-01 7.6203888E-01 1.7410988E+00 3.8378023E+01 4D 3.000 -7.5284351E+00 7.7835652E-01 6.9081031E-01 7.7175863E-01 1.7146946E+00 3.4719655E+01 4D 3.000 -7.5257871E+00 7.7699731E-01 6.9050658E-01 7.7164846E-01 1.7147490E+00 3.4718393E+01 5S 1.000 -2.8618785E+00 1.0997792E+01 2.7348821E+00 1.5604847E+00 8.5122600E-01 5S 1.000 -2.8393745E+00 1.0855637E+01 2.7175911E+00 1.5555671E+00 8.5452185E-01 5P* 1.000 -1.7819155E+00 1.8609178E+01 3.4830968E+00 1.7537367E+00 7.5026504E-01 5P* 1.000 -1.7529799E+00 1.8362788E+01 3.4577804E+00 1.7471097E+00 7.5395446E-01 5P 2.000 -1.5990136E+00 2.2389359E+01 3.8123231E+00 1.8341944E+00 7.1241255E-01 4.1091761E+01 5P 2.000 -1.5676402E+00 2.2136933E+01 3.7867540E+00 1.8276117E+00 7.1587953E-01 4.1644462E+01 5D* 1.000 -2.4910882E-01 2.1280501E+02 1.0394401E+01 2.9416580E+00 4.4834848E-01 2.4977731E+00 5D* 0.000 -2.1316198E-01 2.4573888E+02 1.0967025E+01 3.0070454E+00 4.4222881E-01 2.4470493E+00 6S 1.000 -2.7921572E-01 7.3192009E+02 2.1764600E+01 4.3872701E+00 2.8723007E-01 6S 1.000 -2.5677614E-01 8.0971888E+02 2.2777215E+01 4.4840976E+00 2.8025001E-01 TOTAL CHARGE FOR SPIN 1 : 29.0000000000389 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 27.0111873737033 TOTAL CHARGE FOR SPIN 2 : 28.0000000000387 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 26.5967375499848 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: 45.998728 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001272 TOTAL ENERGY (RYD): -16995.031705 SUM OF EI:-1.0546888E+04 NUC:-4.1349047E+04 COUL:-2.8203259E+04 V-XC SPIN 1:-2.6677595E+02 E-XC SPIN 1:-2.0428134E+02 V-XC SPIN 2:-2.6575743E+02 E-XC SPIN 2:-2.0350211E+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 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 0.0126 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 955 RADIAL MESH POINTS REACH UP TO 16.1238374341032 A.U. O RHFS ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN 1 1.08E+00 1.390109E+00 -1.506934E+00 -7.249287E-01 7.61E-01 -1.00E+00 0.000000E+00 1.004860E+00 1S -37.57874 -37.57874 2S -2.96945 -2.96945 2P* -1.91508 -1.91508 2P -1.91200 -1.91200 2 350 2 6.99E-01 1.461783E+00 -1.163535E+00 -6.846450E-01 2.81E-01 -4.08E-02 2.441124E-01 2.848637E-01 1S -37.45297 -37.42429 2S -2.52211 -2.44987 2P* -1.44840 -1.37713 2P -1.44553 -1.37431 3 350 3 8.67E-02 1.517954E+00 -7.203450E-01 -6.628719E-01 5.42E-01 -5.09E-02 1.553805E-01 2.063189E-01 1S -37.70986 -37.64199 2S -1.93056 -1.71527 2P* -0.83601 -0.63165 2P -0.83317 -0.62899 4 350 4 3.42E-02 1.556596E+00 -6.302165E-01 -6.525134E-01 2.17E-01 2.78E-02 7.989576E-01 7.711969E-01 1S -37.72648 -37.63941 2S -1.81354 -1.57518 2P* -0.71705 -0.49494 2P -0.71432 -0.49247 5 350 5 4.37E-03 1.556596E+00 -6.420942E-01 -6.449115E-01 6.36E-02 -6.39E-03 7.711969E-01 7.775839E-01 1S -37.81734 -37.72896 2S -1.84578 -1.61067 2P* -0.74649 -0.52632 2P -0.74372 -0.52380 6 350 6 1.59E-03 2.298218E+00 -2.557184E-01 -2.573103E-01 6.46E-03 -7.20E-04 8.018117E-01 8.025317E-01 1S -37.82878 -37.73996 2S -1.85042 -1.61434 2P* -0.75081 -0.52970 2P -0.74804 -0.52718 7 350 7 4.49E-04 1.699753E+00 -5.901013E-01 -5.898366E-01 1.83E-03 -2.86E-04 8.181432E-01 8.184296E-01 1S -37.83494 -37.74557 2S -1.85204 -1.61497 2P* -0.75219 -0.53024 2P -0.74941 -0.52772 8 350 8 4.42E-04 1.699753E+00 -5.900020E-01 -5.897414E-01 6.35E-04 -1.42E-04 8.317376E-01 8.318797E-01 1S -37.83629 -37.74653 2S -1.85265 -1.61487 2P* -0.75266 -0.53010 2P -0.74989 -0.52758 9 350 9 2.33E-04 1.657558E+00 -6.255413E-01 -6.253953E-01 8.06E-04 1.99E-04 7.209761E-01 7.207773E-01 1S -37.83588 -37.74529 2S -1.85268 -1.61448 2P* -0.75267 -0.52967 2P -0.74989 -0.52716 10 350 10 6.52E-05 1.556596E+00 -6.438814E-01 -6.439234E-01 2.41E-04 5.67E-05 7.968968E-01 7.968402E-01 1S -37.83581 -37.74539 2S -1.85277 -1.61433 2P* -0.75272 -0.52954 2P -0.74995 -0.52703 11 350 11 1.62E-05 1.678523E+00 -6.073246E-01 -6.073147E-01 1.27E-04 4.30E-05 7.968402E-01 7.967972E-01 1S -37.83575 -37.74538 2S -1.85284 -1.61424 2P* -0.75277 -0.52948 2P -0.74999 -0.52696 12 350 12 9.56E-06 1.678523E+00 -6.073209E-01 -6.073151E-01 2.06E-05 8.82E-06 7.843891E-01 7.843803E-01 1S -37.83575 -37.74537 2S -1.85284 -1.61423 2P* -0.75277 -0.52946 2P -0.75000 -0.52695 13 350 13 3.31E-06 1.699753E+00 -5.897399E-01 -5.897380E-01 5.14E-06 2.58E-06 7.304934E-01 7.304908E-01 1S -37.83576 -37.74538 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 14 350 14 1.61E-06 1.338669E+00 -9.234351E-01 -9.234366E-01 4.09E-06 8.88E-07 7.304908E-01 7.304899E-01 1S -37.83576 -37.74537 2S -1.85285 -1.61423 2P* -0.75278 -0.52946 2P -0.75000 -0.52695 15 350 15 6.68E-07 1.321948E+00 -9.513486E-01 -9.513493E-01 3.80E-07 1.32E-07 8.090436E-01 8.090434E-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= 1.81000 R*V= -1.84177 V= -1.01755 FOR SPIN 2 R-MT= 1.81000 R*V= -1.62275 V= -0.89655 O RHFS OCCUPANCY ENERGY(RYD) (R4) (R2) (R) (R-1) (R-3) 1S 1.000 -3.7835755E+01 7.6382249E-03 5.3926206E-02 1.9972062E-01 7.6300550E+00 1S 1.000 -3.7745368E+01 7.5538752E-03 5.3673210E-02 1.9930629E-01 7.6414356E+00 2S 1.000 -1.8528465E+00 4.7755614E+00 1.5469885E+00 1.1285283E+00 1.2945607E+00 2S 1.000 -1.6142265E+00 5.5224155E+00 1.6413485E+00 1.1587286E+00 1.2622103E+00 2P* 1.000 -7.5277614E-01 1.0602606E+01 1.9998203E+00 1.2295299E+00 1.1278177E+00 2P* 1.000 -5.2946067E-01 1.6716617E+01 2.4110519E+00 1.3331320E+00 1.0679126E+00 2P 2.000 -7.4999884E-01 1.0674051E+01 2.0064162E+00 1.2315545E+00 1.1257281E+00 5.2773503E+00 2P 0.000 -5.2694712E-01 1.6859032E+01 2.4209066E+00 1.3357980E+00 1.0656641E+00 4.7785466E+00 TOTAL CHARGE FOR SPIN 1 : 5.00000000000088 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 4.38431774961921 TOTAL CHARGE FOR SPIN 2 : 3.00000000000095 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 2.66890282229717 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): -150.116889 SUM OF EI:-8.1830430E+01 NUC:-3.5640717E+02 COUL:-2.1032412E+02 V-XC SPIN 1:-1.2609734E+01 E-XC SPIN 1:-9.8188388E+00 V-XC SPIN 2:-8.8362194E+00 E-XC SPIN 2:-6.8720452E+00 O RHFS ORTHOGONALITY INTEGRALS 2S 1S 0.0000000 2S 1S 0.0000000