📄 outputse+24
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0 ntrmk= 1 1 1 1 1 10finished plev at 0.004 min1 ------------------------------------------------------------------- time= 0.013 min time= 0.014 min time= 0.016 min time= 0.017 min time= 0.018 min maximum subscript values, parity number 2 nalsp(m,i), pscrl(m,i), klsc= 420 m=notott= 14 ntrmk(k), lf(k), klsc= 420 k=ndifft= 14 nalsjp(m,i), pj(m,i), kjp= 150 m=nototj(i)= 3 5 6 3 3 3 3 3 njk(k,i), kjk= 110 k=ndiffj(i)= 3 5 6 3 3 3 3 3 fl(m,i),s(m,i), kls2= 98 mmax=notsx= 30ntottj= 0 2 8 140 ntrmk= 1 1 1 1 1 1 1 1 1 1 1 1 1 10finished plev at 0.018 min1 -------------------------------------------------------------------0noccx= 20 npar= 21 nparj----------- j1= 1 3 2 2 j1= 2 6 2 j1= 3 6 time= 0.032 min time= 0.034 min time= 0.037 min time= 0.040 min time= 0.043 min time= 0.045 min time= 0.046 min time= 0.048 min time= 0.049 min time= 0.050 min time= 0.050 min time= 0.052 min time= 0.054 min time= 0.057 min time= 0.060 min time= 0.062 min time= 0.065 min time= 0.067 min time= 0.068 min time= 0.069 min time= 0.069 min time= 0.069 min0sums21,sums20= 76.00000 76.00000 ssopi2= 76.00000 52.000 12.000 12.000 ***************************************************************** * sums2 for s2p5 9i and the continuum configs. separately * *****************************************************************1 ------------------------------------------------------------------- Se+24 s2 p5 9i parameter values in 1000.0 cm-1 (hr times 0.90 1.00 0.90 0.90) 1 s 2 p 5 i 1 eav zeta 2 zeta 3 f2(23) g5(23) g7(23) 0.000 232.773 0.012 0.513 0.000 0.000 -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 4.0 Se+24 s2 p5 9i config 1 s 2 p 5 i 1 s 0 s 0 s 0 s 0 s 0 0 1 (2p) 3h 1 1:s2 p5 9i (2p) 3h 1 -116.493 time= 0.072 min0 eigenvalues (j= 4.0) -116.493 config. no. 1 g-values 0.800 eigenvectors ( ls coupling) 1 s2 p5 9i (2p) 3h 1:s2 p5 9i (2p) 3h 1 1.00000 time= 0.075 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 5.0 Se+24 s2 p5 9i config 1 s 2 p 5 i 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3i (2p) 3h (2p) 1h 1 2 3 1:s2 p5 9i (2p) 3i 1 19.460 114.765 125.705 1:s2 p5 9i (2p) 3h 2 114.765 -19.470 106.208 1:s2 p5 9i (2p) 1h 3 125.705 106.208 -0.065 time= 0.076 min0 eigenvalues (j= 5.0) -116.422 -116.385 232.731 config. no. 1 1 1 g-values 1.013 0.910 0.944 eigenvectors ( ls coupling) 1 s2 p5 9i s2 p5 9i s2 p5 9i (2p) 3h (2p) 3i (2p) 3i 1:s2 p5 9i (2p) 3i 1 -0.25358 0.73931 0.62379 1:s2 p5 9i (2p) 3h 2 0.83505 -0.15819 0.52695 1:s2 p5 9i (2p) 1h 3 -0.48825 -0.65452 0.57724 purity=0.544 0.69730 0.54658 0.38912 eigenvectors ( jj coupling) 1:s2 p5 9i (2p 1.5) 1 -0.88894 -0.45803 -0.00003 1:s2 p5 9i (2p 1.5) 2 0.45803 -0.88894 -0.00023 1:s2 p5 9i (2p 0.5) 3 0.00008 -0.00022 1.00000 purity=0.860 0.79021 0.79021 1.00000 time= 0.076 min0aveeig,rms,alf3= -0.025 164.584 0.7071 avedel,rms= 174.576 174.540 time, diagtime= 0.077 0.00000 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 6.0 Se+24 s2 p5 9i config 1 s 2 p 5 i 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 1 (2p) 3k (2p) 3i (2p) 3h (2p) 1i 1 2 3 4 1:s2 p5 9i (2p) 3k 1 132.931 107.165 0.000 115.739 1:s2 p5 9i (2p) 3i 2 107.165 2.868 124.910 -17.996 1:s2 p5 9i (2p) 3h 3 0.000 124.910 96.958 -115.632 1:s2 p5 9i (2p) 1i 4 115.739 -17.996 -115.632 0.103 time= 0.077 min0 eigenvalues (j= 6.0) -116.367 -116.313 232.731 232.809 config. no. 1 1 1 1 g-values 0.975 1.064 0.902 1.106 eigenvectors ( ls coupling) 1 s2 p5 9i s2 p5 9i s2 p5 9i s2 p5 9i (2p) 3i (2p) 1i (2p) 3k (2p) 3h 1:s2 p5 9i (2p) 3k 1 -0.52155 -0.11776 0.84255 0.06500 1:s2 p5 9i (2p) 3i 2 0.68632 -0.43300 0.32696 0.48432 1:s2 p5 9i (2p) 3h 3 -0.13739 0.60848 -0.06012 0.77927 1:s2 p5 9i (2p) 1i 4 0.48793 0.65452 0.42378 -0.39235 purity=0.554 0.47104 0.42840 0.70989 0.60727 eigenvectors ( jj coupling) 1:s2 p5 9i (2p 1.5) 1 -0.06756 0.99772 0.00005 -0.00023 1:s2 p5 9i (2p 1.5) 2 0.99772 0.06756 0.00018 0.00005 1:s2 p5 9i (2p 0.5) 3 -0.00007 0.00022 0.00001 1.00000 1:s2 p5 9i (2p 0.5) 4 -0.00018 -0.00006 1.00000 -0.00001 purity=0.998 0.99544 0.99544 1.00000 1.00000 time= 0.078 min0aveeig,rms,alf3= 58.215 174.555 0.0000 avedel,rms= 116.392 164.510 time, diagtime= 0.078 0.00000 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 7.0 Se+24 s2 p5 9i config 1 s 2 p 5 i 1 s 0 s 0 s 0 s 0 s 0 0 1 1 1 (2p) 3k (2p) 3i (2p) 1k 1 2 3 1:s2 p5 9i (2p) 3k 1 16.580 115.199 -124.461 1:s2 p5 9i (2p) 3i 2 115.199 -16.489 -107.747 1:s2 p5 9i (2p) 1k 3 -124.461 -107.747 -0.041 time= 0.078 min0 eigenvalues (j= 7.0) -116.469 -116.290 232.809 config. no. 1 1 1 g-values 1.009 1.104 1.048 eigenvectors ( ls coupling) 1 s2 p5 9i s2 p5 9i s2 p5 9i (2p) 1k (2p) 3i (2p) 3k 1:s2 p5 9i (2p) 3k 1 0.70300 -0.35346 0.61714 1:s2 p5 9i (2p) 3i 2 -0.04510 0.84385 0.53468 1:s2 p5 9i (2p) 1k 3 0.70976 0.40371 -0.57728 purity=0.532 0.50376 0.71208 0.38086 eigenvectors ( jj coupling) 1:s2 p5 9i (2p 1.5) 1 0.07090 0.99748 0.00018 1:s2 p5 9i (2p 1.5) 2 0.99748 -0.07090 -0.00002 1:s2 p5 9i (2p 0.5) 3 0.00001 -0.00019 1.00000 purity=0.997 0.99497 0.99497 1.00000 time= 0.079 min0aveeig,rms,alf3= 0.017 164.609 0.7071 avedel,rms= 174.639 174.460 time, diagtime= 0.079 0.00000 min -------------------------------------------------------------------1 energy matrix ( ls coupling) j= 8.0 Se+24 s2 p5 9i config 1 s 2 p 5 i 1 s 0 s 0 s 0 s 0 s 0 0 1 (2p) 3k 1 1:s2 p5 9i (2p) 3k 1 -116.392 time= 0.079 min0 eigenvalues (j= 8.0) -116.392 config. no. 1 g-values 1.125 eigenvectors ( ls coupling) 1 s2 p5 9i (2p) 3k 1:s2 p5 9i (2p) 3k 1 1.00000 time= 0.079 min ave purities ls jj jjjk lslk lsjk lsjlks lsjlsj Se+24 s2 p5 9i --- 0.545 0.956 0.000 0.000 0.000 0.000 0.000 eav= 0.0000 aveig= 0.00001 ------------------------------------------------------------------- Se+24 sp6 9i parameter values in 1000.0 cm-1 (hr times 0.90 1.00 0.90 0.90) 1 s 1 p 6 i 1 eav zeta 3 g6(13) 1606.417 0.012 0.000 Se+24a6.9204h parameter values in 1000.0 cm-1 (hr times 0.90 1.00 0.90 0.90) 2 s 2 p 5 h 1 ⌨️ 快捷键说明
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