ing11k

一套应用很广的光谱程序

3f     1  1  .1690308509  2 -.2500000000  3  .1636634177  4 -.1581138830 d 8   3
3f    -2  5  .4008918629  6  .4432026302  7 -.3162277660  8  .6324555320 d 8   3
1s    -1  2 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 d 8   4
1g     1  2 -.2500000000  3 -.2727723628  4  .4564354646  5  .4432026302 d 8   5
1g    -2  6 -.6770032004  0  .0000000000  0  .0000000000  0  .0000000000 d 8   5
   d   9   1   5           1   5
1s  1d  1g  3p  3f
2d     1  1  .1490711985  2  .3333333333  3  .4472135955  4  .4472135955 d 9   1
2d    -2  5  .6831300511  0  .0000000000  0  .0000000000  0  .0000000000 d 9   1
   d  10   1   1           1   1
2d
1s    -1  1 1.0
   f   0   1   1           1   1
1s
1s    -1  1 1.0
   f   1   1   1           1   1
1s
2f    -1  1 1.0
   f   2   7   1       0    3h  3f  1g
2f
3h    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   7
1g    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   3
1s    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   1
3p    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   5
3f    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   6
1d    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   2
1i    -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 2   4
   f   3  17   7       0    4i  4f  2h2 4s  4g  2g1 2g2
1d  1g  3f  3p  3h  1s  1i
4i    -1  3 -.4714045208  5  .8819171037  0  .0000000000  0  .0000000000 f 3  17
2h1   -1  1  .2300218531  2  .3750901767  3 -.7071067812  7 -.5535316670 f 3   8
2h2   -1  1  .4906533815  2 -.4923659639  5 -.7071067812  7 -.1297498240 f 3   9
2f1    1  1 -.1992047682  2 -.2672612419  3 -.4082482905  4 -.2672612419 f 3   4
2f1   -2  5 -.5117663157  6  .5345224838  7 -.3212080372  0  .0000000000 f 3   4
2f2    1  1 -.4671765922  2 -.2279211529  4  .6267831705  5 -.3273268354 f 3   5
2f2   -2  7  .4793724854  0  .0000000000  0  .0000000000  0  .0000000000 f 3   5
4s    -1  3 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 3  13
4f    -1  3 -.8164965809  4  .2672612419  5  .5117663157  0  .0000000000 f 3  15
4g    -1  3 -.4714045208  4  .5117663157  5 -.7182430061  0  .0000000000 f 3  16
2k    -1  2  .4923659639  5 -.7071067812  7 -.5075192189  0  .0000000000 f 3  11
2d1    1  1 -.4040610178  2  .5802884575  3 -.6236095645  4  .2474358297 f 3   2
2d1   -2  5  .2233531314  0  .0000000000  0  .0000000000  0  .0000000000 f 3   2
2g1    1  1  .4325214792  2 -.3405223533  3 -.6236095645  4 -.1934294858 f 3   6
2g1   -2  5  .2714703393  7  .4438126823  0  .0000000000  0  .0000000000 f 3   6
2p    -1  1  .4879500365  2 -.5117663157  3 -.7071067812  0  .0000000000 f 3   1
2g2    1  1  .0858464589  2  .5947617141  4 -.5758755534  5 -.4103259033 f 3   7
2g2   -2  7  .3726779962  0  .0000000000  0  .0000000000  0  .0000000000 f 3   7
4d    -1  3 -.4714045208  4 -.6546536707  5 -.5909368403  0  .0000000000 f 3  14
2l    -1  5 -.7071067812  7  .7071067812  0  .0000000000  0  .0000000000 f 3  12
2i    -1  2  .3692744729  3 -.6236095645  5 -.3333333333  7  .6030226892 f 3  10
2d2   -1  1  .5802884575  2  .4040610178  4  .4738035415  5 -.5248906592 f 3   3
   f   4  47  17       0    5i  3g2 5f  5s  3h4 3d1 3d2 3k2
2f1 2f2 2p  2d1 2d2 2g1 2g2 2h1 2h2 2i  2k  2l  4d  4f  4g  4s  4i
1s1   -1  1 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 4   1
1s2   -1  2 1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 4   2
1d1    1  1  .6454972244  2 -.3027650354  3  .2070196678  4  .2213133341 f 4   3
1d1    2  5 -.3178370780  6 -.3178370780  7 -.0630840062  8  .1868706369 f 4   3
1d1   -3  9  .3986086914  0  .0000000000  0  .0000000000  0  .0000000000 f 4   3
1d2    1  2  .0495515604  3 -.5421047417  4  .3863562307  5  .0520183025 f 4   4
1d2   -2  6 -.5548618928  7  .0103245441  8 -.4893421935  9 -.0652376608 f 4   4
1d3    1  2  .3779644730  3  .2369017707  4  .5698319531  5  .1653250178 f 4   5
1d3   -2  6  .3967800428  7 -.2887592842  8 -.2624453296  9  .3732100136 f 4   5
1d4   -1  2  .5519850541  5 -.4506939094  7  .6812213297  9  .1677050983 f 4   6
1f     1  2  .3535533906  3  .3133915853  4 -.4587583064  5 -.3194382825 f 4   7
1f    -2  6 -.2238141291  7 -.4072055090  8 -.1636634177 10  .4707344358 f 4   7
1g1    1  1  .6454972244  2 -.1100963765  3 -.1618347187  4 -.2369017707 f 4   8
1g1    2  5 -.1649572198  6  .1865117742  7 -.3257644072  8  .2271283813 f 4   8
1g1   -3  9 -.2981423970 10 -.2430862174 11  .3481553119  0  .0000000000 f 4   8
1g2    1  2  .0180187493  3  .4237827707  4 -.4135696368  5  .0269974624 f 4   9
1g2    2  6  .3256016470  7  .0533157162  8 -.5947617141  9  .0487950036 f 4   9
1g2   -3 10 -.4243660921 11 -.0569802882  0  .0000000000  0  .0000000000 f 4   9
1g3    1  2  .3591215031  3 -.2879377767  4  .0842995492  5 -.2152284629 f 4  10
1g3    2  6  .5840444090  7  .3759988317  8 -.2051629517  9 -.1795395005 f 4  10
1g3   -3 10  .3659625274 11  .2096569673  0  .0000000000  0  .0000000000 f 4  10
1g4    1  2  .2864798546  5  .6009252126  7 -.0912870929  9 -.6803091303 f 4  11
1g4   -2 11 -.2926847035  0  .0000000000  0  .0000000000  0  .0000000000 f 4  11
1h1    1  4  .4818120558  5 -.2516181399  6 -.4834937784  7  .1623995886 f 4  12
1h1    2  8 -.3535533906  9 -.2817722563 10 -.1274117979 11  .4258153136 f 4  12
1h1   -3 12  .2060522809  0  .0000000000  0  .0000000000  0  .0000000000 f 4  12
1h2    1  2 -.6306562239  5  .3988620176  7  .4183300133  9 -.1463850109 f 4  13
1h2   -2 11  .1994310088 12 -.4549511177  0  .0000000000  0  .0000000000 f 4  13
1i1    1  1  .6454972244  2  .1926686589  6 -.2022599587  7 -.1698415551 f 4  14
1i1    2  8 -.2788866755  9 -.0653720450 10 -.3302891295 11 -.2985981232 f 4  14
1i1   -3 12 -.4428925899  0  .0000000000  0  .0000000000  0  .0000000000 f 4  14
1i2    1  2 -.0315328112  6 -.3530939318  7  .0277968494  8  .7302967433 f 4  15
1i2   -2  9  .0106990123 10 -.5765999761 11  .0488695893 12  .0724853149 f 4  15
1i3    1  2  .2457016853  7  .7075315976  9 -.3501373357 11 -.5121982311 f 4  16
1i3   -2 12  .2325651274  0  .0000000000  0  .0000000000  0  .0000000000 f 4  16
1k     1  6  .4834937784  7 -.1623995886  8 -.3535533906  9  .3646464493 f 4  17
1k    -2 10 -.4983739794 11 -.1080547277 12  .4709996384  0  .0000000000 f 4  17
1l1    1  8 -.3535533906  9 -.1657483860 10  .6943650748 11 -.4424271220 f 4  18
1l1   -2 12  .4118772355  0  .0000000000  0  .0000000000  0  .0000000000 f 4  18
1l2   -1  9  .6462061727 11 -.6354889093 12 -.4225771274  0  .0000000000 f 4  19
1n    -1 11 -.5590169944 12  .8291561976  0  .0000000000  0  .0000000000 f 4  20
3p1    1  1  .6454972244  2  .3027650354  4 -.1010152545  5 -.1934294858 f 4  21
3p1    2  6  .1059456927  7  .3154200309 13 -.3779644730 14 -.1825741858 f 4  21
3p1   -3 15  .3964124836  0  .0000000000  0  .0000000000  0  .0000000000 f 4  21
3p2    1  2  .1513825177  4  .5387480238  5 -.0967147429  6 -.5650436943 f 4  22
3p2   -2  7  .1577100155 13  .1259881577 14 -.5477225575 15 -.1321374945 f 4  22
3p3    1  2 -.2282177323  4  .2233531314  5  .4957300670  6  .2129588550 f 4  23
3p3   -2  7  .5230649470 13 -.4178554470 15 -.3984095364  0  .0000000000 f 4  23
3d1    1  2 -.2558831579  3 -.3499271061  4 -.2493918746  5 -.2686213588 f 4  24
3d1    2  6  .3581618117  7 -.0533157162  8 -.3158690277  9  .3368858315 f 4  24
3d1   -3 13  .1166423687 14 -.5400617249 15 -.1675148486  0  .0000000000 f 4  24
3d2    1  2  .3779644730  3 -.2369017707  4 -.3165733073  5  .1653250178 f 4  25
3d2    2  6 -.2204333571  7 -.2887592842  8  .2624453296  9  .3732100136 f 4  25
3d2   -3 13 -.4738035415 15 -.3299144395  0  .0000000000  0  .0000000000 f 4  25
3f1    1  1  .6454972244  3 -.1463850109  4  .1666666667  6  .2236067977 f 4  26
3f1    2  8 -.2803059553 10  .2687419249 13 -.1781741613 14  .3651483717 f 4  26
3f1   -3 15 -.2390457219 16  .1690308509 17 -.2872972025  0  .0000000000 f 4  26
3f2    1  3 -.2927700219  4 -.2222222222  6 -.2981423970  8 -.5606119106 f 4  27
3f2    2 10 -.3583225666 13  .0148478468 14  .2738612788 15  .0199204768 f 4  27
3f2   -3 16 -.5070925528 17  .0239414335  0  .0000000000  0  .0000000000 f 4  27
3f3    1  2  .3535533906  3 -.3133915853  4  .2548657258  5 -.3194382825 f 4  28
3f3    2  6  .1243411828  7 -.4072055090  8  .1636634177 10 -.2615191310 f 4  28
3f3   -3 13  .3814480902 15  .1860968421 17 -.3914059954  0  .0000000000 f 4  28
3f4    1  4  .1898136626  5 -.4460712856  6 -.2315106832  7  .3499271061 f 4  29
3f4    2  9  .5000000000 10  .0749110958 13 -.3551088464 15  .4331168290 f 4  29
3f4   -3 17 -.1401458275  0  .0000000000  0  .0000000000  0  .0000000000 f 4  29
3g1    1  2 -.0930484210  3  .2735506022  4  .2669580527  5 -.1394142961 f 4  30
3g1    2  6 -.2101749594  7 -.2753211748  8 -.3839170356  9 -.2519763153 f 4  30
3g1    3 10  .2739271345 11  .2942449432 13 -.1248581962 14 -.5400617249 f 4  30
3g1   -4 15  .0983003362 17 -.1281176858  0  .0000000000  0  .0000000000 f 4  30
3g2    1  2  .3591215031  3  .2879377767  4 -.0468330829  5 -.2152284629 f 4  31
3g2    2  6 -.3244691161  7  .3759988317  8  .2051629517  9 -.1795395005 f 4  31
3g2    3 10 -.2033125152 11  .2096569673 13 -.0700933402 15 -.4856209061 f 4  31
3g2   -4 17 -.3042903097  0  .0000000000  0  .0000000000  0  .0000000000 f 4  31
3g3    1  2  .4204374826  4  .2412489548  5  .3149703942  6  .0759737176 f 4  32
3g3    2  7 -.2488066758  9  .3415650255 10 -.1768192050 11  .3418817294 f 4  32
3g3   -3 13 -.4513354669 15 -.1421338109 17  .3307984423  0  .0000000000 f 4  32
3h1    1  1  .6454972244  2 -.0825722824  4 -.0476190476  5  .1119070645 f 4  33
3h1    2  6 -.0776510438  7  .1173691195  9 -.2236067977 10  .1145919418 f 4  33
3h1    3 11 -.2611164839 12  .2779797246 13 -.1781741613 14 -.1825741858 f 4  33
3h1   -4 15 -.2905436016 17  .4287637856  0  .0000000000  0  .0000000000 f 4  33
3h2    1  2 -.0412861412  4  .2539682540  5  .0559535323  6  .4141389002 f 4  34
3h2    2  7  .0586845597  9 -.1118033989 10 -.6111570231 11 -.1305582420 f 4  34
3h2    3 12  .1389898623 13  .0593913871 14 -.5477225575 15  .0968478672 f 4  34
3h2   -4 17 -.1429212619  0  .0000000000  0  .0000000000  0  .0000000000 f 4  34
3h3    1  4 -.2676733643  5 -.2516181399  6  .2686076547  7  .1623995886 f 4  35
3h3    2  8  .3535533906  9 -.2817722563 10  .0707843321 11  .4258153136 f 4  35
3h3   -3 12  .2060522809 13 -.4006168084 15  .4020151261 17  .1059402877 f 4  35
3h4    1  2 -.4297197818  4  .1982539047  5 -.1941276095  6  .1492094194 f 4  36
3h4    2  7  .0595146513  9  .4833775400 10  .1834939609 11  .0209060503 f 4  36
3h4   -3 12  .3338428507 13 -.3708990935 15 -.2791452631 17 -.3432857670 f 4  36
3i1    1  2  .1628347368  6  .2279211529  7 -.1435423129  8  .4714045208 f 4  37
3i1    2  9 -.0552494620 10  .3721936842 11 -.2523614743 12 -.3743125567 f 4  37
3i1   -3 14 -.5400617249 15 -.1066003582 17 -.1740776560  0  .0000000000 f 4  37
3i2    1  2  .2820380374  6  .2631806780  7  .4143709651  9  .2870846259 f 4  38
3i2    2 10 -.1611645928 11  .3642524127 12 -.3241641831 15 -.4923659639 f 4  38
3i2   -3 17  .3015113446  0  .0000000000  0  .0000000000  0  .0000000000 f 4  38
3k1    1  6 -.2686076547  7 -.1623995886  8  .3535533906  9  .3646464493 f 4  39
3k1    2 10  .2768744330 11 -.1080547277 12  .4709996384 15 -.4020151261 f 4  39
3k1   -3 17  .4143877070  0  .0000000000  0  .0000000000  0  .0000000000 f 4  39
3k2    1  6  .2214995464  7 -.3347953287  9 -.2733592412 10  .2148861237 f 4  40
3k2   -2 11  .5765566602 12  .2284683834 15 -.4143877070 17 -.4020151261 f 4  40
3l     1  8  .3535533906  9 -.1657483860 10 -.3857583749 11 -.4424271220 f 4  41
3l    -2 12  .4118772355 17 -.5773502692  0  .0000000000  0  .0000000000 f 4  41
3m    -1 10  .3086066999 11 -.3659625274 12 -.6614378278 17 -.5773502692 f 4  42
5s    -1 14-1.0000000000  0  .0000000000  0  .0000000000  0  .0000000000 f 4  43
5d    -1 13 -.5345224838 14 -.3535533906 15  .7676494736  0  .0000000000 f 4  44
5f     1 13  .2988071523 14  .6123724357 15  .4008918629 16  .3779644730 f 4  45
5f    -2 17  .4818120558  0  .0000000000  0  .0000000000  0  .0000000000 f 4  45
5g    -1 13  .5721721353 14 -.3535533906 15 -.4504687313 17  .5871089930 f 4  46
5i    -1 14 -.3535533906 15  .4885042105 17  .7977240352  0  .0000000000 f 4  47
   f  11  17  47       0    4i
1s1 1s2 1d1 1d2 1d3 1d4 1f  1g1 1g2 1g3 1g4 1h1 1h2 1i1 1i2 1i3 1k  1l1 1l2 1n
3p1 3p2 3p3 3d1 3d2 3f1 3f2 3f3 3f4 3g1 3g2 3g3 3h1 3h2 3h3 3h4 3i1 3i2 3k1 3k2
3l  3m  5s  5d  5f  5g  5i
2f1    1  1  .1611645928  3  .2326210526  8  .3120938920 14  .3750901767 f11   1
2f1   -2 21  .3120938920 26  .4767312946 33  .5976143047  0  .0000000000 f11   1
2f2    1  2  .1611645928  3 -.1091089451  4  .0178571429  5  .1362089413 f11   2
2f2    2  6  .1989216057  7 -.1507556723  8 -.0532309131  9  .0087119532 f11   2
2f2    3 10  .1736330124 11  .1385112273 13  .3370999312 14  .1119572921 f11   2
2f2    4 15 -.0183233131 16  .1427741051 21  .1463850109 22  .0731925055 f11   2
2f2    5 23 -.1103418537 24  .1597191412 25 -.2359208068 28  .2611164839 f11   2
2f2    6 30  .0779220779 31 -.3007411994 32 -.3520893951 33 -.0764470787 f11   2
2f2   -7 34 -.0382235394 36 -.3978432113 37 -.1638886943 38 -.2838635454 f11   2
2p     1  3  .1139605765  4 -.2984188388  5  .1304101327  7 -.2041241452 f11   3
2p     2  8 -.1195228609  9  .3129843186 10 -.2126561415 24  .3336424046 f11   3
2p     3 25  .2258769757 26 -.1651445648 27 -.3302891295 28 -.3535533906 f11   3
2p    -4 30 -.3499271061 31 -.3683312416  0  .0000000000  0  .0000000000 f11   3
2d1    1  3 -.0943683227  4 -.1647428503  5 -.2429771612  7 -.2314550249 f11   4
2d1    2  8  .1355261854  9  .2365939061 10 -.0482258799 12  .3047247001 f11   4