outputse+24

一套应用很广的光谱程序

                                       eav            zeta 2         zeta 3         f2(23)         g4(23)    
         g6(23)         

                                    -9500.000        232.773          0.000          0.000          0.000
          0.000


 Se+24a6.9204k         parameter values in  1000.0 cm-1 (hr times 0.90 1.00 0.90 0.90)     3  s 2  p 5  k 1  

                                       eav            zeta 2         zeta 3         f2(23)         g6(23)    
         g8(23)         

                                    -8500.000        232.773          0.000          0.000          0.000
          0.000


 sp6 9i   -6.9204h     parameter values in  1000.0 cm-1 (hr times 0.90)                    1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                                                           2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0

                                      1 21d2313      1 26e2313     

                                       -0.125         -0.001


 sp6 9i   -6.9204k     parameter values in  1000.0 cm-1 (hr times 0.90)                    1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                                                           3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0

                                      1 31d2313      1 36e2313     

                                       -1.337          0.000


 6.9204h  -6.9204k     parameter values in  1000.0 cm-1 (hr times 0.90)                    2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                                                           3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0

                                      2 32d2323      2 36e2323     

                                        0.000          0.000
    -------------------------------------------------------------------
1 energy matrix   (    ls coupling)       j= 3.0       Se+24 sp6 9i           config  1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204h                  2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204k                  3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0
0
                                  2
                              (2p) 3g
                                  1
  2:6.9204h      (2p) 3g  1 -9616.387

           time= 0.083 min
0  eigenvalues      (j= 3.0)

                            -9616.387
   config. no. 
                                 2


   g-values
                                0.749


   eigenvectors   (    ls coupling)

                          
                    1         6.9204h  
                              (2p) 3g  
  2:6.9204h      (2p) 3g  1   1.00000

           time= 0.083 min
    -------------------------------------------------------------------
1 energy matrix   (    ls coupling)       j= 4.0       Se+24 sp6 9i           config  1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204h                  2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204k                  3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0
0
                                  2        2        2
                              (2p) 3h  (2p) 3g  (2p) 1g
                                  1        2        3
  2:6.9204h      (2p) 3h  1 -9476.723  114.035  127.495
  2:6.9204h      (2p) 3g  2   114.035-9523.277  104.099
  2:6.9204h      (2p) 1g  3   127.495  104.099-9500.000

           time= 0.084 min
0  eigenvalues      (j= 4.0)

                            -9616.387-9616.387-9267.227
   config. no. 
                                 2        2        2


   g-values
                                0.940    0.977    0.933


   eigenvectors   (    ls coupling)

                          
                    1         6.9204h  6.9204h  6.9204h  
                              (2p) 3g  (2p) 1g  (2p) 3h  
  2:6.9204h      (2p) 3h  1  -0.66266 -0.40111  0.63246
  2:6.9204h      (2p) 3g  2   0.74667 -0.41931  0.51640
  2:6.9204h      (2p) 1g  3   0.05806  0.81443  0.57735

              purity=0.540    0.55752  0.66330  0.40000


   eigenvectors   (    jj coupling)

                          
  2:6.9204h      (2p 1.5)  1 -0.36100  0.93257  0.00000
  2:6.9204h      (2p 1.5)  2  0.93257  0.36100  0.00000
  2:6.9204h      (2p 0.5)  3  0.00000  0.00000  1.00000

              purity=0.913    0.86968  0.86968  1.00000
           time= 0.084 min


0aveeig,rms,alf3=   -9500.000     164.595   0.7071     avedel,rms=     174.580     174.580       time, diagtime= 0.084 0.00000 min
    -------------------------------------------------------------------
1 energy matrix   (    ls coupling)       j= 5.0       Se+24 sp6 9i           config  1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204h                  2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204k                  3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0
0
                                  1        2        2        2        2        3
                              (2s) 3i  (2p) 3i  (2p) 3h  (2p) 3g  (2p) 1h  (2p) 3i
                                  1        2        3        4        5        6
  1:sp6 9i       (2s) 3i  1  1606.375   -0.049    0.000    0.000    0.000    0.567
  2:6.9204h      (2p) 3i  2    -0.049-9364.216  105.438    0.000  115.501    0.000
  2:6.9204h      (2p) 3h  3     0.000  105.438-9496.120  126.331  -21.249    0.000
  2:6.9204h      (2p) 3g  4     0.000    0.000  126.331-9406.891 -115.324    0.000
  2:6.9204h      (2p) 1h  5     0.000  115.501  -21.249 -115.324-9500.000    0.000
  3:6.9204k      (2p) 3i  6     0.567    0.000    0.000    0.000    0.000-8616.387

           time= 0.085 min
0  eigenvalues      (j= 5.0)

                            -9616.387-9616.387-9267.227-9267.227-8616.387 1606.375
   config. no. 
                                 2        2        2        2        3        1
 ke for core  Se+24a6.9204h  (2p) 3h     0.000    0.000    0.000    0.000  875.763
 ke for core  Se+24a6.9204h  (2p) 1h     0.000    0.000    0.000    0.000  875.763
 ke for core  Se+24a6.9204h  (2p) 3i     0.000    0.000    0.000    0.000  526.603
 ke for core  Se+24a6.9204h  (2p) 3g     0.000    0.000    0.000    0.000  526.603
 ke for core  Se+24a6.9204k  (2p) 3i     0.000    0.000    0.000    0.000  875.763


   g-values
                                1.046    1.009    0.983    1.029    0.833    0.833


   eigenvectors   (    ls coupling)

                          
                    1         6.9204h  6.9204h  6.9204h  6.9204h  6.9204k  sp6 9i   
                              (2p) 3h  (2p) 1h  (2p) 3i  (2p) 3g  (2p) 3i  (2s) 3i  
  1:sp6 9i       (2s) 3i  1   0.00000  0.00000  0.00000  0.00000  0.00000  1.00000
  2:6.9204h      (2p) 3i  2  -0.34950 -0.39449  0.66711 -0.52648  0.00000  0.00000
  2:6.9204h      (2p) 3h  3   0.80815  0.04950  0.56831  0.14654  0.00000  0.00000
  2:6.9204h      (2p) 3g  4  -0.47339  0.41940  0.47987  0.60805  0.00000  0.00000
  2:6.9204h      (2p) 1h  5   0.02532  0.81610  0.04140 -0.57586  0.00000  0.00000
  3:6.9204k      (2p) 3i  6   0.00000  0.00000  0.00000  0.00000  1.00000  0.00000

              purity=0.689    0.65311  0.66603  0.44504  0.36973  1.00000  1.00000


   eigenvectors   (    jj coupling)

                          
  1:sp6 9i       (2s 0.5)  1  0.00000  0.00000  0.00000  0.00000  0.00000 -1.00000
  2:6.9204h      (2p 1.5)  2 -0.61546  0.78817  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p 1.5)  3  0.78817  0.61546  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p 0.5)  4  0.00000  0.00000  0.68831  0.72542  0.00000  0.00000
  2:6.9204h      (2p 0.5)  5  0.00000  0.00000  0.72542 -0.68831  0.00000  0.00000
  3:6.9204k      (2p 1.5)  6  0.00000  0.00000  0.00000  0.00000 -1.00000  0.00000

              purity=0.716    0.62121  0.62121  0.52623  0.52623  1.00000  1.00000
           time= 0.086 min
 aa(units of 10**13/sec)
        6.9204h     (2p) 3h    0.0000   0.0000   0.0000   0.0000   0.0000   0.0003
        6.9204h     (2p) 1h    0.0000   0.0000   0.0000   0.0000   0.0000   0.0004
        6.9204h     (2p) 3i    0.0000   0.0000   0.0000   0.0000   0.0000   0.0011
        6.9204h     (2p) 3g    0.0000   0.0000   0.0000   0.0000   0.0000   0.0007
        6.9204k     (2p) 3i    0.0000   0.0000   0.0000   0.0000   0.0000   0.3460
             tot, e.lt.-8000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3486
             tot, e.lt.-4000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3486

                    sumgaa=  3.83465E+13          sumgaat=  3.83465E+13

          exc   gaaxc

               2   -116.3865   0.0000   0.0000   0.0000   0.0000   0.0000   0.0079
               2    232.7730   0.0000   0.0000   0.0000   0.0000   0.0000   0.0205
               3   -116.3865   0.0000   0.0000   0.0000   0.0000   0.0000   3.8063


0aveeig,rms,alf3=   -7462.873    4069.572   1.7624     avedel,rms=    2244.552    3996.506       time, diagtime= 0.087 0.00000 min
    -------------------------------------------------------------------
1 energy matrix   (    ls coupling)       j= 6.0       Se+24 sp6 9i           config  1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204h                  2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204k                  3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0
0
                                  1        1        2        2        2        3        3        3
                              (2s) 3i  (2s) 1i  (2p) 3i  (2p) 3h  (2p) 1i  (2p) 3k  (2p) 3i  (2p) 1i
                                  1        2        3        4        5        6        7        8
  1:sp6 9i       (2s) 3i  1  1606.411   -0.039   -0.049    0.000    0.000    0.000    0.567    0.000
  1:sp6 9i       (2s) 1i  2    -0.039 1606.417    0.000    0.000   -0.049    0.000    0.000    0.567
  2:6.9204h      (2p) 3i  3    -0.049    0.000-9480.602  114.759 -125.712    0.000    0.000    0.000
  2:6.9204h      (2p) 3h  4     0.000    0.000  114.759-9519.398 -106.246    0.000    0.000    0.000
  2:6.9204h      (2p) 1i  5     0.000   -0.049 -125.712 -106.246-9500.000    0.000    0.000    0.000
  3:6.9204k      (2p) 3k  6     0.000    0.000    0.000    0.000    0.000-8483.373  115.193  124.422
  3:6.9204k      (2p) 3i  7     0.567    0.000    0.000    0.000    0.000  115.193-8516.627  107.753
  3:6.9204k      (2p) 1i  8     0.000    0.567    0.000    0.000    0.000  124.422  107.753-8500.000

           time= 0.088 min
0  eigenvalues      (j= 6.0)

                            -9616.387-9616.387-9267.227-8616.387-8616.387-8267.227 1606.375 1606.453
   config. no. 
                                 2        2        2        3        3        3        1        1
 ke for core  Se+24a6.9204h  (2p) 3i     0.000    0.000    0.000    0.000    0.000  875.763  875.840
 ke for core  Se+24a6.9204h  (2p) 3h     0.000    0.000    0.000    0.000    0.000  875.763  875.840
 ke for core  Se+24a6.9204h  (2p) 3i     0.000    0.000    0.000    0.000    0.000  526.603  526.681
 ke for core  Se+24a6.9204k  (2p) 3k     0.000    0.000    0.000    0.000    0.000  875.763  875.840
 ke for core  Se+24a6.9204k  (2p) 3i     0.000    0.000    0.000    0.000    0.000  875.763  875.840
 ke for core  Se+24a6.9204k  (2p) 3k     0.000    0.000    0.000    0.000    0.000  526.603  526.681


   g-values
                                1.033    1.102    1.056    0.918    1.011    0.952    1.013    1.011


   eigenvectors   (    ls coupling)

                          
                    1         6.9204h  6.9204h  6.9204h  6.9204k  6.9204k  6.9204k  sp6 9i   sp6 9i   
                              (2p) 3i  (2p) 3h  (2p) 3i  (2p) 3k  (2p) 3i  (2p) 3k  (2s) 3i  (2s) 1i  
  1:sp6 9i       (2s) 3i  1   0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.73387 -0.67929
  1:sp6 9i       (2s) 1i  2   0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  0.67929  0.73387
  2:6.9204h      (2p) 3i  3   0.77698 -0.08611  0.62361  0.00000  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p) 3h  4  -0.33653  0.78036  0.52705  0.00000  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p) 1i  5   0.53202  0.61937 -0.57735  0.00000  0.00000  0.00000  0.00000  0.00000
  3:6.9204k      (2p) 3k  6   0.00000  0.00000  0.00000  0.76334 -0.19069  0.61721  0.00000  0.00000
  3:6.9204k      (2p) 3i  7   0.00000  0.00000  0.00000 -0.22897  0.81355  0.53452  0.00000  0.00000
  3:6.9204k      (2p) 1i  8   0.00000  0.00000  0.00000 -0.60406 -0.54934  0.57735  0.00000  0.00000

              purity=0.538    0.60370  0.60897  0.38889  0.58269  0.66186  0.38095  0.53856  0.53856


   eigenvectors   (    jj coupling)

                          
  1:sp6 9i       (2s 0.5)  1  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000 -0.00010  1.00000
  1:sp6 9i       (2s 0.5)  2  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000  1.00000  0.00010
  2:6.9204h      (2p 1.5)  3 -0.25882  0.96593  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p 1.5)  4  0.96593  0.25882  0.00000  0.00000  0.00000  0.00000  0.00000  0.00000
  2:6.9204h      (2p 0.5)  5  0.00000  0.00000  1.00000  0.00000  0.00000  0.00000  0.00000  0.00000
  3:6.9204k      (2p 1.5)  6  0.00000  0.00000  0.00000 -0.36083 -0.93263  0.00000  0.00000  0.00000
  3:6.9204k      (2p 1.5)  7  0.00000  0.00000  0.00000 -0.93263  0.36083  0.00000  0.00000  0.00000
  3:6.9204k      (2p 0.5)  8  0.00000  0.00000  0.00000  0.00000  0.00000  1.00000  0.00000  0.00000

              purity=0.951    0.93301  0.93301  1.00000  0.86980  0.86980  1.00000  1.00000  1.00000
           time= 0.090 min
 aa(units of 10**13/sec)
        6.9204h     (2p) 3i    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0022   0.0000
        6.9204h     (2p) 3h    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0003   0.0007
        6.9204h     (2p) 3i    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0018
        6.9204k     (2p) 3k    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.1157   0.0287
        6.9204k     (2p) 3i    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0173   0.3161
        6.9204k     (2p) 3k    0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.2129   0.0013
             tot, e.lt.-8000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3486   0.3486
             tot, e.lt.-4000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.3486   0.3486

                    sumgaa=  1.28982E+14          sumgaat=  1.28982E+14

          exc   gaaxc

               2   -116.3865   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0333   0.0094
               2    232.7730   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0001   0.0240
               3   -116.3865   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   1.7302   4.4818
               3    232.7730   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   2.7682   0.0165


0aveeig,rms,alf3=   -6348.397    4615.281   1.1211     avedel,rms=    1603.263    3384.044       time, diagtime= 0.091 0.00028 min
    -------------------------------------------------------------------
1 energy matrix   (    ls coupling)       j= 7.0       Se+24 sp6 9i           config  1  s 1  p 6  i 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204h                  2  s 2  p 5  h 1  s 0  s 0  s 0  s 0  s 0
                                                       Se+24a6.9204k                  3  s 2  p 5  k 1  s 0  s 0  s 0  s 0  s 0
0
                                  1        2        3        3        3        3
                              (2s) 3i  (2p) 3i  (2p) 3l  (2p) 3k  (2p) 3i  (2p) 1k
                                  1        2        3        4        5        6
  1:sp6 9i       (2s) 3i  1  1606.453   -0.049    0.000    0.000    0.567    0.000
  2:6.9204h      (2p) 3i  2    -0.049-9616.387    0.000    0.000    0.000    0.000
  3:6.9204k      (2p) 3l  3     0.000    0.000-8369.065  108.415    0.000  115.901
  3:6.9204k      (2p) 3k  4     0.000    0.000  108.415-8497.922  123.828  -15.553
  3:6.9204k      (2p) 3i  5     0.567    0.000    0.000  123.828-8400.240 -115.831
  3:6.9204k      (2p) 1k  6     0.000    0.000  115.901  -15.553 -115.831-8500.000

           time= 0.091 min
0  eigenvalues      (j= 7.0)

                            -9616.387-8616.387-8616.387-8267.227-8267.227 1606.453
   config. no. 
                                 2        3        3        3        3        1
 ke for core  Se+24a6.9204h  (2p) 3i     0.000    0.000    0.000    0.000  875.840