ing11k

一套应用很广的光谱程序

2d1    3 21  .0577885596 22 -.3082056514 23 -.1277753130 24 -.1841881061 f11   4
2d1    4 25 -.2338048824 26 -.1456438163 27  .1941917550 28 -.2227177016 f11   4
2d1    5 29 -.1658711172 30  .2645200285 31 -.0464053745 32  .2390457219 f11   4
2d1   -6 33  .0521640531 34 -.2782082832 35  .2932214794 36 -.2171762714 f11   4
2d2    1  3  .1355261854  4 -.0221806787  5 -.0704948245  6  .1921765287 f11   5
2d2    2  7 -.1611645928  8  .0943683227  9 -.0154446422 10  .1231273725 f11   5
2d2    3 11 -.3437758255 12 -.1591372845 13  .2522624896 21  .1106566670 f11   5
2d2    4 22  .0553283335 23 -.2835960439 24 -.1983900214 25  .1221006176 f11   5
2d2    5 28  .2791452631 29  .3898051461 30 -.1381410795 31 -.2132628649 f11   5
2d2    6 32  .3120938920 33 -.1225880472 34 -.0612940236 35  .2756338622 f11   5
2d2   -7 36  .2126561415  0  .0000000000  0  .0000000000  0  .0000000000 f11   5
2g1    1  3  .1010152545  4  .1763466857  5 -.1261049756  7 -.0841654636 f11   6
2g1    2  8 -.0795288878  9 -.1388370088 10 -.2490373728 12 -.2279211529 f11   6
2g1    3 14  .1036523114 15  .1809503096 17  .2661545653 21 -.0451753951 f11   6
2g1    4 22  .2409354408 23 -.0908059609 24  .1971615884 25 -.1213445694 f11   6
2g1    5 26 -.1456438163 27  .1941917550 28 -.0809882551 29  .1507919247 f11   6
2g1    6 30 -.1552244947 31 -.2396363237 32  .0561103091 33  .0634018118 f11   6
2g1    7 34 -.3381429960 35 -.2193172317 36 -.1218289808 37  .2023085965 f11   6
2g1   -8 38  .2336058453 39  .2561073499 40 -.2111915310  0  .0000000000 f11   6
2g2    1  3  .0200494133  4 -.0032813555  5  .0917737249  6 -.2165063509 f11   7
2g2    2  7 -.1531299234  8  .1389064099  9 -.0227338978 10 -.1603264406 f11   7
2g2    3 11  .0389249472 12  .0765559002 13  .1972026594 14  .0870388280 f11   7
2g2    4 15 -.0142450721 16 -.3625892436 17 -.0893980313 21 -.1344955531 f11   7
2g2    5 22 -.0672477765 23 -.2230356428 24 -.0293493358 25 -.1589567544 f11   7
2g2    6 28  .2652288075 29 -.2279211529 30 -.2033381634 31  .2776935408 f11   7
2g2    7 32 -.1837559081 33 -.0958314847 34 -.0479157424 35 -.1325987088 f11   7
2g2    8 36 -.0485935093 37 -.1274117979 38  .3678061790 39  .1548419322 f11   7
2g2   -9 40  .3192148209  0  .0000000000  0  .0000000000  0  .0000000000 f11   7
2h1    1  3  .0537215309  4 -.1406759897  5 -.0754477275  7  .0556702214 f11   8
2h1    2  8  .0876021920  9 -.2293963861 10 -.0791302442 12  .1507556723 f11   8
2h1    3 14 -.1292771455 15  .3385270314 17  .1760446976 18 -.1874138921 f11   8
2h1    4 24  .1572805379 25 -.1306792974 26 -.1651445648 27 -.3302891295 f11   8
2h1    5 28  .0964236520 30  .2564729566 31 -.1370576034 35  .2611164839 f11   8
2h1   -6 37 -.3784847272 39  .3049183606 41 -.3246103831  0  .0000000000 f11   8
2h2    1  3  .1145919418  4 -.0187545088  5  .1072903353  6  .0482118260 f11   9
2h2    2  8 -.1149919149  9  .0188199698 10 -.0692474172 11 -.2623915633 f11   9
2h2    3 12  .1201480938 13  .0624187784 14 -.0303030303 15  .0049594975 f11   9
2h2    4 16 -.1623051916 17 -.1815682598 18 -.0878609878 19  .3425451915 f11   9
2h2    5 24 -.1677454266 25 -.1858323120 29  .2945791227 30  .1683309272 f11   9
2h2    6 31  .1199400450 32 -.2281800072 33 -.1651445648 34 -.0825722824 f11   9
2h2    7 35 -.2081026028 36  .3569979726 37  .0443590942 38 -.2304966149 f11   9
2h2   -8 39  .3144854510 40 -.2357557695 41  .1521796948  0  .0000000000 f11   9
2i     1  7  .1472895613  8  .0862439362  9  .1505597584 10 -.1298389073 f11  10
2i     2 12 -.0499750187 14  .1408357580 15  .2458630559 17 -.2282695423 f11  10
2i     3 18 -.3385784468 26 -.1456438163 27  .1941917550 28  .1417294465 f11  10
2i     4 29 -.0405978259 30  .1683309272 31 -.1249375468 32 -.1086571463 f11  10
2i     5 33 -.0778498944 34  .4151994369 35 -.0480884842 36 -.1246595987 f11  10
2i     6 37  .2748832531 38 -.1190279401 39 -.2196524695 40 -.1704753567 f11  10
2i    -7 41 -.3257972623 42 -.2755432378  0  .0000000000  0  .0000000000 f11  10
2k     1  8  .1149919149  9 -.0188199698 10  .0692474172 11 -.0966705759 f11  11
2k     2 12 -.1554857684 13 -.0728219081 14 -.1185309528 15  .0193991808 f11  11
2k     3 16 -.2033212524 17  .0460746907 18 -.2008349206 19 -.2884731932 f11  11
2k     4 20 -.2820380374 30 -.1683309272 31 -.1199400450 32 -.1955828633 f11  11
2k     5 33 -.1651445648 34 -.0825722824 35  .2693092507 36  .0132221471 f11  11
2k     6 37  .1735115483 38 -.2504423477 39 -.0798037052 40  .4258153136 f11  11
2k    -7 41  .3478562864 42 -.3041914981  0  .0000000000  0  .0000000000 f11  11
2l     1 12  .0706753493 13 -.1560469460 14  .1651445648 15 -.0270281239 f11  12
2l     2 16 -.0867182419 17  .1886515587 18 -.1756250433 19  .1801874925 f11  12
2l     3 20 -.3929526240 33 -.1651445648 34 -.0825722824 35 -.1224132958 f11  12
2l     4 36 -.1983322070 37 -.2417468892 38 -.2093589473 39 -.3267540845 f11  12
2l    -5 40 -.1584990123 41  .3041914981 42  .5164409259  0  .0000000000 f11  12
4d     1 21 -.1528941574 22  .0509647191 23 -.1690308509 24 -.0609144904 f11  13
4d     2 25  .2474358297 26 -.1100963765 27  .0091746980 28  .2357022604 f11  13
4d     3 29 -.2194268629 30  .0874817765 31  .0491108322 32  .3162277660 f11  13
4d     4 33 -.1380131119 34  .0460043706 35 -.3103164454 36 -.2872972025 f11  13
4d    -5 44 -.3603749851 45 -.2383656473 46  .5175491695  0  .0000000000 f11  13
4f     1 21  .0624187784 22  .1872563352 24 -.2383656473 26 -.1906925178 f11  14
4f     2 27 -.1430193884 30 -.3198010745 33  .1195228609 34  .3585685828 f11  14
4f     3 37 -.3843530574 43  .2548235957 44  .2014557410 45  .4128614119 f11  14
4f    -4 46  .2702812388 47  .3248376218  0  .0000000000  0  .0000000000 f11  14
4g     1 21  .1195228609 22 -.0398409536 23 -.1201249950 24  .0652050664 f11  15
4g     2 25  .1284190214 26 -.1100963765 27  .0091746980 28  .0857099129 f11  15
4g     3 29  .1994789662 30 -.0513356763 31  .2536072470 32  .0742269619 f11  15
4g     4 33 -.1677454266 34  .0559151422 35  .2321035413 36 -.1611645928 f11  15
4g     5 37  .0669072793 38  .3090314857 39 -.2710385427 40 -.2793801351 f11  15
4g    -6 44  .3857583749 45 -.2383656473 46 -.3037059567 47  .3958288024 f11  15
4s    -1 26  .2335496832 27 -.7006490497 45 -.6741998625  0  .0000000000 f11  16
4i     1 26 -.1100963765 27  .0091746980 28 -.1499923475 29 -.0537058755 f11  17
4i     2 30  .0556702214 31  .1322214713 32 -.1437398936 33  .2059714602 f11  17
4i     3 34 -.0686571534 35  .0508920680 36 -.1649091483 37  .0909090909 f11  17
4i     4 38 -.1574591643 39  .2324583236 40 -.2255176993 41  .3447914136 f11  17
4i    -5 42 -.3645094414 45 -.2383656473 46  .3293494715 47  .5378254348 f11  17
   f  12   7  17           7  17
2p  2d1 2d2 2f1 2f2 2g1 2g2 2h1 2h2 2i  2k  2l  4s  4d  4f  4g  4i
1s    -1  4 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f12   6
3p     1  2 -.1304101327  3 -.2497163924  4 -.1666666667  5  .3908679800 f12   4
3p     2  6  .1367753011  7  .4072055090 14 -.4879500365 15 -.2357022604 f12   4
3p    -3 16  .5117663157  0  .0000000000  0  .0000000000  0  .0000000000 f12   4
1d     1  1  .2672612419  2  .2857142857  3 -.4103259033  4 -.1666666667 f12   1
1d     2  5 -.3908679800  6 -.4103259033  7 -.0814411018  8  .2412489548 f12   1
1d    -3  9  .5146016079  0  .0000000000  0  .0000000000  0  .0000000000 f12   1
3f     1  1 -.1889822365  2  .2151657415  4 -.1666666667  6  .2886751346 f12   3
3f     2  8 -.3618734322 10  .3469443332 13  .2182178902 14 -.2300218531 f12   3
3f    -3 15  .4714045208 16 -.3086066999 17 -.3708990935  0  .0000000000 f12   3
1g     1  1 -.2089277235  2 -.3058388709  3 -.2129588550  4 -.1666666667 f12   2
1g     2  5 -.1421338109  6  .2407856652  7 -.4205600413  8  .2932214794 f12   2
1g    -3  9 -.3849001795 10 -.3138229572 11  .4494665750  0  .0000000000 f12   2
3h     1  2 -.0614759261  3  .1444713991  4 -.1666666667  5 -.1066003582 f12   5
3h     2  6 -.1002470665  7  .1515228817  9 -.2886751346 10  .1479375608 f12   5
3h     3 11 -.3370999312 12  .3588702813 14 -.2300218531 15 -.2357022604 f12   5
3h    -4 16 -.3750901767 17  .5535316670  0  .0000000000  0  .0000000000 f12   5
1i     1  4 -.1666666667  5  .2487341691  6 -.2611164839  7 -.2192645048 f12   7
1i     2  8 -.3600411499  9 -.0843949473 10 -.4264014327 11 -.3854885194 f12   7
1i    -3 12 -.5717718749  0  .0000000000  0  .0000000000  0  .0000000000 f12   7
   f  13   1   7           1   7
1s  1d  1g  1i  3p  3f  3h
2f     1  1  .1048284837  2  .2344036155  3  .3144854510  4  .3779644730 f13   1
2f    -2  5  .3144854510  6  .4803844614  7  .6021937916  0  .0000000000 f13   1
   f  14   1   1           1   1
2f
1s    -1  1  1.0                                                         f14   1
   g   0   1   1           1   1
1s
1s    -1  1 1.0
   g   1   1   1           1   1
1s
2g    -1  1 1.0
   g   2   9   1           9   1
2g
3k    -1  1 1.0000000000
3h    -1  1 1.0000000000
3f    -1  1 1.0000000000
3p    -1  1 1.0000000000
1l    -1  1 1.0000000000
1i    -1  1 1.0000000000
1g    -1  1 1.0000000000
1d    -1  1 1.0000000000
1s    -1  1 1.0000000000
   h   0   1   1           1   1
1s
1s    -1  1 1.0
   h   1   1   1           1   1
1s
2h    -1  1 1.0
   h   2  11   1          11   1
2h
3m    -1  1 1.0000000000
3k    -1  1 1.0000000000
3h    -1  1 1.0000000000
3f    -1  1 1.0000000000
3p    -1  1 1.0000000000
1n    -1  1 1.0000000000
1l    -1  1 1.0000000000
1i    -1  1 1.0000000000
1g    -1  1 1.0000000000
1d    -1  1 1.0000000000
1s    -1  1 1.0000000000
   i   0   1   1           1   1
1s
1s    -1  1 1.0
   i   1   1   1           1   1
1s
2i    -1  1 1.0
   k   0   1   1           1   1
1s
1s    -1  1 1.0
   k   1   1   1           1   1
1s
2k    -1  1 1.0
   l   0   1   1           1   1
1s
1s    -1  1 1.0
   l   1   1   1           1   1
1s
2l    -1  1 1.0
          -1
    3     10e-350e05    000005   10.        0 5.0  2.0  1.0  0.5  0.2
    0                         0000000000          1000.0000
    1    03 2 23 1 10         00                 0 1000.0000 0.00   1 07-6 0 0
s 2  p 2  s 0  s 0  s 0  s 0  s 0  s 0  k vi  3s2 3p2       -130337.379   0.0000
s 0  p 4  s 0  s 0  s 0  s 0  s 0  s 0  k vi  3p4           -129993.306   0.0000
s 2  p 1  d 1  s 0  s 0  s 0  s 0  s 0  k vi  3p 3d         -130106.201   0.0000
k vi  3s2 3p2      3        00   7609731    178682        00        00hf90999090
k vi  3p4          3  34407320   7574361    178422        00        00hf90999090
3s2 3p2  -3p4      1 101.64285   0.00005   0.00005   0.00005   0.00005hf90999090
k vi  3p 3d        6  23117760    180352      8932   7177693   8834344hf90999090
   5512094
k vi  3s2 3p2       k vi  3p 3d            1.70752( 3p//r1// 3d)-0.990hf -92 -96
k vi  3p4           k vi  3p 3d            0.00000(   //r1//   )0.0000hf   0   0
                    -99999999.
   -1