spin.orbit¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | spin.orbit |
| name | Spin orbit section |
| pattern | \s*\*\s*Spin-orbit\ssection.* |
| endPattern | \s*\*{20,}\s*$\s+\*\s+\*\s* |
| offset | -2 |
| xml:base | modules/rassi/spin.orbit.xml |
Input
****************************************************************************************************
* *
* Spin-orbit section *
* *
****************************************************************************************************
Eigenvalues of complex Hamiltonian:
-----------------------------------
(Shifted by EVAC (a.u.) = -2000.0)
Relative EVac(au) Rel lowest level(eV) D:o, cm**(-1)
1 -189.87635916 0.000000 0.000
2 -189.87635835 0.000022 0.177
3 -189.87634518 0.000380 3.067
4 -189.87633768 0.000584 4.713
5 -189.87633499 0.000658 5.305
6 -189.85714995 0.522709 4215.933
7 -189.85714682 0.522794 4216.620
8 -189.85713816 0.523030 4218.520
9 -189.85712286 0.523446 4221.879
10 -189.85712193 0.523472 4222.084
11 -189.79305965 2.266695 18282.129
12 -189.79305140 2.266919 18283.938
13 -189.79298757 2.268656 18297.949
14 -189.79292841 2.270266 18310.933
15 -189.79291757 2.270561 18313.311
16 -189.78964087 2.359725 19032.463
17 -189.78963442 2.359900 19033.880
18 -189.78948423 2.363987 19066.842
19 -189.78941319 2.365920 19082.433
20 -189.78938099 2.366796 19089.501
21 -189.78484416 2.490250 20085.221
22 -189.78483765 2.490427 20086.649
23 -189.78477212 2.492210 20101.031
24 -189.78472534 2.493483 20111.298
25 -189.78471393 2.493794 20113.803
Complex eigenvectors in basis of non-so eigenstates:
-----------------------------------------------------
Energy (au) -189.87635916 -189.87635835 -189.87634518 -189.87633768
SFS S Ms 1 2 3 4
1 2.0 -2.0 ( 0.1930, 0.0508) ( 0.1651, 0.1577) ( 0.2285, 0.0547) (-0.6576, 0.1088)
1 2.0 -1.0 ( 0.2885,-0.2890) (-0.0179, 0.5794) ( 0.2338, 0.5919) ( 0.1643, 0.1579)
1 2.0 0.0 ( 0.7339, 0.2185) ( 0.4725,-0.0041) (-0.1564,-0.2340) (-0.0356,-0.0789)
1 2.0 1.0 (-0.0835,-0.3997) ( 0.0280, 0.5790) (-0.4576,-0.4423) (-0.0099,-0.2276)
1 2.0 2.0 ( 0.1893, 0.0631) ( 0.1624,-0.1605) (-0.0368, 0.2321) ( 0.5164,-0.4214)
2 2.0 -2.0 (-0.0009,-0.0008) ( 0.0012, 0.0016) ( 0.0022, 0.0011) ( 0.0006,-0.0026)
2 2.0 -1.0 ( 0.0027,-0.0024) ( 0.0001,-0.0027) (-0.0022, 0.0000) ( 0.0007, 0.0021)
2 2.0 0.0 (-0.0032,-0.0010) ( 0.0044, 0.0000) (-0.0009,-0.0013) (-0.0006,-0.0012)
2 2.0 1.0 (-0.0010,-0.0035) (-0.0001,-0.0027) (-0.0009, 0.0020) (-0.0011,-0.0019)
2 2.0 2.0 (-0.0013, 0.0002) ( 0.0011,-0.0016) ( 0.0001, 0.0024) (-0.0023,-0.0012)
3 2.0 -2.0 ( 0.0019, 0.0035) (-0.0054,-0.0011) (-0.0059, 0.0012) (-0.0019, 0.0000)
3 2.0 -1.0 (-0.0041, 0.0095) (-0.0027, 0.0069) ( 0.0025, 0.0013) (-0.0015,-0.0057)
3 2.0 0.0 ( 0.0085, 0.0025) (-0.0127, 0.0001) ( 0.0002, 0.0002) ( 0.0012, 0.0027)
3 2.0 1.0 (-0.0018, 0.0102) ( 0.0028, 0.0069) (-0.0002,-0.0028) ( 0.0032, 0.0049)
3 2.0 2.0 ( 0.0035,-0.0019) (-0.0054, 0.0012) ( 0.0034,-0.0050) ( 0.0013,-0.0014)
4 2.0 -2.0 (-0.0021, 0.0008) ( 0.0015,-0.0037) (-0.0002,-0.0044) (-0.0004, 0.0003)
4 2.0 -1.0 (-0.0038,-0.0035) (-0.0015,-0.0003) ( 0.0027, 0.0016) (-0.0032, 0.0022)
4 2.0 0.0 ( 0.0012, 0.0004) ( 0.0021, 0.0000) ( 0.0051, 0.0076) ( 0.0011, 0.0024)
4 2.0 1.0 ( 0.0051,-0.0008) ( 0.0015,-0.0003) (-0.0005,-0.0031) (-0.0038, 0.0010)
4 2.0 2.0 (-0.0013,-0.0018) ( 0.0015, 0.0036) (-0.0040,-0.0018) ( 0.0005,-0.0001)
5 2.0 -2.0 ( 0.0002, 0.0018) (-0.0021, 0.0012) (-0.0014, 0.0020) (-0.0010,-0.0041)
5 2.0 -1.0 ( 0.0005, 0.0029) (-0.0022, 0.0012) (-0.0016, 0.0008) (-0.0004,-0.0007)
5 2.0 0.0 ( 0.0014, 0.0004) (-0.0025, 0.0000) (-0.0005,-0.0007) ( 0.0002, 0.0003)
5 2.0 1.0 (-0.0020, 0.0022) ( 0.0022, 0.0012) (-0.0013, 0.0012) ( 0.0003, 0.0008)
5 2.0 2.0 ( 0.0012,-0.0014) (-0.0021,-0.0011) ( 0.0024,-0.0005) (-0.0024,-0.0034)
Energy (au) -189.87633499 -189.85714995 -189.85714682 -189.85713816
SFS S Ms 5 6 7 8
1 2.0 -2.0 ( 0.6389, 0.0139) (-0.0019, 0.0023) (-0.0028,-0.0004) ( 0.0014,-0.0007)
1 2.0 -1.0 (-0.1936,-0.0494) (-0.0001,-0.0020) ( 0.0025,-0.0007) (-0.0023, 0.0016)
1 2.0 0.0 (-0.3094, 0.0863) ( 0.0011, 0.0005) (-0.0018, 0.0002) (-0.0015,-0.0004)
1 2.0 1.0 ( 0.1401,-0.1425) ( 0.0015,-0.0013) (-0.0026,-0.0002) ( 0.0013, 0.0025)
1 2.0 2.0 ( 0.5394,-0.3427) ( 0.0003,-0.0029) (-0.0026, 0.0009) ( 0.0010, 0.0012)
2 2.0 -2.0 (-0.0006, 0.0027) ( 0.5299, 0.3423) (-0.0379, 0.6790) ( 0.1879,-0.0060)
2 2.0 -1.0 (-0.0012,-0.0008) (-0.2156,-0.1491) ( 0.0726,-0.1754) ( 0.5760, 0.2159)
2 2.0 0.0 (-0.0005, 0.0001) (-0.2368,-0.1001) (-0.0495, 0.0050) (-0.4037,-0.0953)
2 2.0 1.0 ( 0.0007,-0.0013) ( 0.2571, 0.0507) (-0.1060,-0.1575) (-0.6117,-0.0645)
2 2.0 2.0 (-0.0019,-0.0020) ( 0.6148, 0.1415) (-0.1719,-0.6579) ( 0.1654, 0.0894)
3 2.0 -2.0 ( 0.0008,-0.0005) (-0.0010, 0.0029) (-0.0031, 0.0002) (-0.0010,-0.0016)
3 2.0 -1.0 ( 0.0011, 0.0020) ( 0.0033, 0.0001) ( 0.0026, 0.0023) ( 0.0013, 0.0023)
3 2.0 0.0 ( 0.0012,-0.0003) (-0.0021,-0.0009) (-0.0006, 0.0001) ( 0.0047, 0.0011)
3 2.0 1.0 ( 0.0001, 0.0023) (-0.0024,-0.0023) (-0.0020, 0.0028) (-0.0022, 0.0015)
3 2.0 2.0 ( 0.0010, 0.0000) ( 0.0014,-0.0028) (-0.0031, 0.0005) (-0.0016, 0.0010)
4 2.0 -2.0 ( 0.0011,-0.0008) ( 0.0053,-0.0045) ( 0.0066, 0.0018) (-0.0046,-0.0028)
4 2.0 -1.0 ( 0.0059,-0.0007) ( 0.0052, 0.0050) (-0.0016, 0.0047) ( 0.0064,-0.0025)
4 2.0 0.0 (-0.0027, 0.0008) (-0.0043,-0.0018) ( 0.0023,-0.0002) ( 0.0108, 0.0026)
4 2.0 1.0 (-0.0054, 0.0024) (-0.0072,-0.0002) ( 0.0025, 0.0042) (-0.0046,-0.0051)
4 2.0 2.0 ( 0.0013, 0.0002) ( 0.0005, 0.0070) ( 0.0061,-0.0031) (-0.0054, 0.0005)
5 2.0 -2.0 ( 0.0000, 0.0039) ( 0.0056,-0.0105) ( 0.0128, 0.0001) ( 0.0015,-0.0014)
5 2.0 -1.0 (-0.0002,-0.0002) (-0.0047, 0.0007) (-0.0029,-0.0033) (-0.0003,-0.0062)
5 2.0 0.0 ( 0.0005,-0.0001) ( 0.0023, 0.0010) ( 0.0000, 0.0000) (-0.0057,-0.0013)
5 2.0 1.0 ( 0.0001,-0.0003) ( 0.0028, 0.0038) ( 0.0022,-0.0038) ( 0.0030,-0.0054)
5 2.0 2.0 (-0.0020,-0.0033) (-0.0036, 0.0113) ( 0.0125,-0.0027) ( 0.0007, 0.0020)
Energy (au) -189.85712286 -189.85712193 -189.79305965 -189.79305140
SFS S Ms 9 10 11 12
1 2.0 -2.0 ( 0.0012, 0.0014) ( 0.0003,-0.0001) ( 0.0026, 0.0012) ( 0.0026,-0.0005)
1 2.0 -1.0 (-0.0001,-0.0010) (-0.0001,-0.0039) (-0.0026, 0.0035) (-0.0008, 0.0048)
1 2.0 0.0 ( 0.0052, 0.0005) (-0.0019, 0.0008) ( 0.0008, 0.0015) (-0.0002,-0.0072)
1 2.0 1.0 ( 0.0003,-0.0010) (-0.0026,-0.0029) (-0.0044, 0.0000) (-0.0010,-0.0047)
1 2.0 2.0 ( 0.0014,-0.0012) ( 0.0003,-0.0001) (-0.0006, 0.0028) (-0.0026,-0.0004)
2 2.0 -2.0 ( 0.0396, 0.1890) ( 0.2409,-0.0917) (-0.0032, 0.0029) ( 0.0007, 0.0041)
2 2.0 -1.0 (-0.0810, 0.6610) ( 0.1602,-0.2175) ( 0.0017, 0.0020) ( 0.0026,-0.0022)
2 2.0 0.0 ( 0.1943, 0.0178) ( 0.7863,-0.3205) (-0.0012,-0.0023) ( 0.0000,-0.0011)
2 2.0 1.0 (-0.0401, 0.6648) (-0.2666,-0.0435) (-0.0006,-0.0026) ( 0.0027, 0.0021)
2 2.0 2.0 ( 0.0732,-0.1787) ( 0.2363,-0.1028) ( 0.0043,-0.0009) (-0.0004, 0.0041)
3 2.0 -2.0 ( 0.0015,-0.0015) (-0.0008, 0.0010) ( 0.2490, 0.5081) ( 0.5861,-0.0532)
3 2.0 -1.0 (-0.0011,-0.0004) (-0.0031,-0.0025) (-0.0236,-0.3872) (-0.2343,-0.2163)
3 2.0 0.0 ( 0.0049, 0.0004) ( 0.0007,-0.0003) (-0.0631,-0.1244) ( 0.0065, 0.2523)
3 2.0 1.0 ( 0.0011,-0.0002) ( 0.0005,-0.0040) ( 0.2987, 0.2476) (-0.2229, 0.2280)
3 2.0 2.0 ( 0.0012, 0.0018) (-0.0013,-0.0002) ( 0.2632, 0.5010) (-0.5880,-0.0231)
4 2.0 -2.0 ( 0.0017,-0.0054) (-0.0019,-0.0006) (-0.1038, 0.0506) ( 0.0039, 0.1163)
4 2.0 -1.0 ( 0.0015, 0.0020) (-0.0059, 0.0030) ( 0.0576, 0.0029) ( 0.0392,-0.0560)
4 2.0 0.0 (-0.0025,-0.0002) ( 0.0043,-0.0018) (-0.0134,-0.0263) ( 0.0003, 0.0127)
4 2.0 1.0 (-0.0019, 0.0017) ( 0.0063,-0.0020) ( 0.0316,-0.0482) ( 0.0420, 0.0539)
4 2.0 2.0 ( 0.0007, 0.0056) (-0.0009, 0.0017) ( 0.1021,-0.0539) ( 0.0021, 0.1164)
5 2.0 -2.0 ( 0.0018, 0.0015) (-0.0006,-0.0047) ( 0.0085,-0.0187) (-0.0080,-0.0203)
5 2.0 -1.0 ( 0.0062, 0.0007) ( 0.0016,-0.0002) (-0.0186,-0.0298) (-0.0268, 0.0185)
5 2.0 0.0 (-0.0029,-0.0003) (-0.0012, 0.0005) ( 0.0175, 0.0345) ( 0.0006, 0.0231)
5 2.0 1.0 (-0.0062,-0.0005) (-0.0013, 0.0010) ( 0.0131, 0.0326) (-0.0277,-0.0171)
5 2.0 2.0 ( 0.0020,-0.0012) ( 0.0029, 0.0038) (-0.0201,-0.0042) ( 0.0069,-0.0207)
Energy (au) -189.79298757 -189.79292841 -189.79291757 -189.78964087
SFS S Ms 13 14 15 16
1 2.0 -2.0 ( 0.0034, 0.0022) ( 0.0027, 0.0037) (-0.0049, 0.0026) ( 0.0009, 0.0020)
1 2.0 -1.0 (-0.0034,-0.0048) ( 0.0100, 0.0006) (-0.0070,-0.0005) ( 0.0003, 0.0039)
1 2.0 0.0 (-0.0001, 0.0006) ( 0.0026, 0.0086) (-0.0032, 0.0114) (-0.0045,-0.0035)
1 2.0 1.0 (-0.0049, 0.0032) ( 0.0080,-0.0061) (-0.0063,-0.0032) (-0.0038, 0.0008)
1 2.0 2.0 (-0.0040, 0.0008) (-0.0002, 0.0046) ( 0.0028, 0.0048) ( 0.0021, 0.0004)
2 2.0 -2.0 (-0.0022,-0.0005) (-0.0010,-0.0011) (-0.0002,-0.0021) ( 0.0028, 0.0048)
2 2.0 -1.0 ( 0.0024,-0.0012) (-0.0010, 0.0030) ( 0.0027,-0.0002) ( 0.0028, 0.0034)
2 2.0 0.0 ( 0.0008,-0.0041) (-0.0010,-0.0034) ( 0.0003,-0.0010) (-0.0063,-0.0048)
2 2.0 1.0 ( 0.0018, 0.0020) (-0.0025,-0.0019) ( 0.0022, 0.0016) (-0.0040,-0.0018)
2 2.0 2.0 ( 0.0022, 0.0003) ( 0.0002,-0.0015) ( 0.0013,-0.0018) ( 0.0053, 0.0015)
3 2.0 -2.0 (-0.1962,-0.2915) ( 0.1121,-0.3336) ( 0.1474, 0.1718) ( 0.0183,-0.0312)
3 2.0 -1.0 ( 0.2141,-0.4086) ( 0.3582,-0.2890) ( 0.3637, 0.4138) (-0.0082, 0.0138)
3 2.0 0.0 (-0.1014, 0.5463) (-0.1628,-0.5350) (-0.1419, 0.5102) (-0.0052,-0.0040)
3 2.0 1.0 ( 0.0532, 0.4582) ( 0.4585, 0.0406) ( 0.5252,-0.1666) (-0.0111, 0.0115)
3 2.0 2.0 ( 0.2877,-0.2017) (-0.2789,-0.2147) (-0.2150, 0.0710) (-0.0253, 0.0259)
4 2.0 -2.0 ( 0.0280,-0.0375) ( 0.0443, 0.0062) (-0.0217, 0.0050) (-0.3394,-0.1149)
4 2.0 -1.0 ( 0.0480, 0.0214) (-0.0171, 0.0439) ( 0.0091, 0.0279) (-0.3688,-0.1477)
4 2.0 0.0 ( 0.0065,-0.0349) (-0.0179,-0.0588) ( 0.0128,-0.0459) (-0.4980,-0.3808)
4 2.0 1.0 ( 0.0525,-0.0027) (-0.0386,-0.0269) ( 0.0222,-0.0192) ( 0.2391, 0.3172)
4 2.0 2.0 (-0.0127,-0.0450) (-0.0334, 0.0299) ( 0.0160, 0.0155) (-0.1999,-0.2975)
5 2.0 -2.0 ( 0.0048,-0.0217) ( 0.0153,-0.0183) ( 0.0225, 0.0192) (-0.0184, 0.0634)
5 2.0 -1.0 (-0.0013, 0.0445) (-0.0200,-0.0184) (-0.0148, 0.0206) (-0.0491, 0.0935)
5 2.0 0.0 (-0.0091, 0.0489) ( 0.0072, 0.0236) ( 0.0109,-0.0390) ( 0.0052, 0.0040)
5 2.0 1.0 ( 0.0148,-0.0420) (-0.0063, 0.0265) (-0.0020,-0.0253) (-0.0774, 0.0719)
5 2.0 2.0 ( 0.0033,-0.0219) (-0.0229,-0.0067) (-0.0292, 0.0048) ( 0.0564,-0.0344)
Energy (au) -189.78963442 -189.78948423 -189.78941319 -189.78938099
SFS S Ms 17 18 19 20
1 2.0 -2.0 ( 0.0031,-0.0021) (-0.0015,-0.0022) ( 0.0024,-0.0002) ( 0.0025,-0.0019)
1 2.0 -1.0 (-0.0002, 0.0028) ( 0.0053, 0.0036) ( 0.0019,-0.0008) ( 0.0014,-0.0015)
1 2.0 0.0 ( 0.0030, 0.0019) ( 0.0026, 0.0015) (-0.0004, 0.0016) (-0.0043, 0.0024)
1 2.0 1.0 (-0.0024, 0.0014) (-0.0058,-0.0028) ( 0.0013, 0.0016) (-0.0020, 0.0004)
1 2.0 2.0 (-0.0006, 0.0037) (-0.0027,-0.0002) (-0.0021,-0.0012) ( 0.0029,-0.0012)
2 2.0 -2.0 ( 0.0052,-0.0048) (-0.0026,-0.0042) ( 0.0014,-0.0060) (-0.0015,-0.0057)
2 2.0 -1.0 ( 0.0012, 0.0032) ( 0.0099, 0.0023) ( 0.0043, 0.0028) ( 0.0050, 0.0001)
2 2.0 0.0 (-0.0006,-0.0004) ( 0.0056, 0.0032) ( 0.0002,-0.0007) (-0.0081, 0.0046)
2 2.0 1.0 (-0.0034, 0.0003) (-0.0069,-0.0074) ( 0.0051,-0.0006) (-0.0025, 0.0044)
2 2.0 2.0 (-0.0021, 0.0068) (-0.0049,-0.0001) ( 0.0014,-0.0061) ( 0.0041, 0.0042)
3 2.0 -2.0 (-0.0270,-0.0120) (-0.0108, 0.0422) ( 0.0028, 0.1218) ( 0.0775, 0.0804)
3 2.0 -1.0 (-0.0281,-0.0120) (-0.0160, 0.0671) ( 0.0140,-0.0462) (-0.0357,-0.0560)
3 2.0 0.0 ( 0.0511, 0.0323) ( 0.0061, 0.0035) (-0.0121, 0.0523) (-0.0119, 0.0067)
3 2.0 1.0 ( 0.0229, 0.0202) (-0.0500, 0.0475) (-0.0077, 0.0477) (-0.0293,-0.0596)
3 2.0 2.0 (-0.0225,-0.0192) ( 0.0311,-0.0306) (-0.0560, 0.1083) (-0.0286,-0.1079)
4 2.0 -2.0 (-0.0758, 0.3512) ( 0.3040, 0.0668) ( 0.5890,-0.0062) ( 0.3707,-0.3362)
4 2.0 -1.0 (-0.2292, 0.5437) ( 0.2888, 0.1462) (-0.3531,-0.0587) (-0.3971, 0.2714)
4 2.0 0.0 ( 0.0591, 0.0373) (-0.6581,-0.3787) (-0.0075, 0.0325) ( 0.0010,-0.0006)
4 2.0 1.0 (-0.3923, 0.4407) (-0.2715,-0.1762) (-0.3431,-0.1022) ( 0.4380,-0.1987)
4 2.0 2.0 ( 0.2845,-0.2194) ( 0.2106, 0.2292) (-0.5265,-0.2639) ( 0.4797,-0.1425)
5 2.0 -2.0 ( 0.0742, 0.0167) ( 0.0136,-0.0479) ( 0.0021,-0.0384) (-0.0120,-0.0182)
5 2.0 -1.0 ( 0.0626, 0.0207) (-0.0054, 0.0261) ( 0.0057,-0.0321) (-0.0165,-0.0188)
5 2.0 0.0 ( 0.0958, 0.0605) ( 0.0012, 0.0007) (-0.0178, 0.0772) (-0.0064, 0.0036)
5 2.0 1.0 (-0.0456,-0.0476) (-0.0199, 0.0178) (-0.0089, 0.0314) (-0.0075,-0.0238)
5 2.0 2.0 ( 0.0470, 0.0598) (-0.0345, 0.0359) ( 0.0150,-0.0354) ( 0.0094, 0.0197)
Energy (au) -189.78484416 -189.78483765 -189.78477212 -189.78472534
SFS S Ms 21 22 23 24
1 2.0 -2.0 (-0.0018, 0.0016) ( 0.0028,-0.0004) (-0.0002, 0.0018) (-0.0030,-0.0026)
1 2.0 -1.0 (-0.0005,-0.0006) (-0.0011,-0.0004) ( 0.0005,-0.0009) (-0.0022,-0.0021)
1 2.0 0.0 (-0.0005,-0.0006) (-0.0025, 0.0000) ( 0.0006, 0.0001) (-0.0008,-0.0002)
1 2.0 1.0 ( 0.0005, 0.0006) ( 0.0011,-0.0004) (-0.0002,-0.0010) ( 0.0030,-0.0005)
1 2.0 2.0 ( 0.0019,-0.0015) ( 0.0028, 0.0004) ( 0.0003,-0.0018) (-0.0040, 0.0004)
2 2.0 -2.0 ( 0.0044,-0.0086) (-0.0099, 0.0033) ( 0.0023,-0.0062) ( 0.0045, 0.0045)
2 2.0 -1.0 (-0.0040, 0.0037) ( 0.0031, 0.0004) (-0.0052,-0.0042) ( 0.0031,-0.0005)
2 2.0 0.0 ( 0.0022, 0.0026) (-0.0031, 0.0000) (-0.0011,-0.0002) (-0.0007,-0.0002)
2 2.0 1.0 (-0.0043, 0.0034) (-0.0031, 0.0005) ( 0.0062,-0.0024) (-0.0023,-0.0022)
2 2.0 2.0 (-0.0092, 0.0030) (-0.0100,-0.0030) ( 0.0003, 0.0066) ( 0.0062,-0.0012)
3 2.0 -2.0 (-0.0180,-0.0165) ( 0.0000, 0.0198) ( 0.0152,-0.0120) (-0.0093, 0.0301)
3 2.0 -1.0 (-0.0126,-0.0042) (-0.0094, 0.0249) (-0.0695,-0.0131) (-0.0032,-0.0229)
3 2.0 0.0 ( 0.0361, 0.0424) (-0.0134, 0.0002) (-0.0175,-0.0028) ( 0.0170, 0.0053)
3 2.0 1.0 ( 0.0021, 0.0131) ( 0.0100, 0.0246) ( 0.0701, 0.0092) ( 0.0156,-0.0171)
3 2.0 2.0 (-0.0134,-0.0204) (-0.0005,-0.0198) ( 0.0108, 0.0161) ( 0.0094,-0.0301)
4 2.0 -2.0 ( 0.0179,-0.0023) (-0.0259,-0.0064) (-0.0025,-0.0511) ( 0.0738, 0.0388)
4 2.0 -1.0 ( 0.0252,-0.0129) (-0.0166, 0.0145) ( 0.0050, 0.0434) ( 0.0379, 0.0613)
4 2.0 0.0 ( 0.0104, 0.0122) ( 0.0724,-0.0009) (-0.0177,-0.0028) ( 0.0811, 0.0251)
4 2.0 1.0 ( 0.0168,-0.0228) ( 0.0169, 0.0141) (-0.0183, 0.0397) (-0.0659, 0.0292)
4 2.0 2.0 (-0.0051, 0.0173) (-0.0257, 0.0070) (-0.0183, 0.0478) ( 0.0828, 0.0097)
5 2.0 -2.0 ( 0.3850, 0.3148) (-0.0872,-0.5405) ( 0.3432, 0.1010) (-0.2519, 0.3559)
5 2.0 -1.0 (-0.4184,-0.2402) ( 0.1208, 0.3923) ( 0.1830,-0.1195) (-0.2489, 0.4314)
5 2.0 0.0 ( 0.1168, 0.1374) (-0.2309, 0.0030) (-0.7825,-0.1250) (-0.2843,-0.0880)
5 2.0 1.0 ( 0.1698, 0.4516) (-0.1106, 0.3953) (-0.1366,-0.1705) (-0.0384, 0.4966)
5 2.0 2.0 ( 0.2487, 0.4306) (-0.0732, 0.5425) ( 0.3575, 0.0109) (-0.0067,-0.4360)
Energy (au) -189.78471393
SFS S Ms 25
1 2.0 -2.0 (-0.0012, 0.0036)
1 2.0 -1.0 (-0.0010, 0.0022)
1 2.0 0.0 (-0.0010, 0.0001)
1 2.0 1.0 ( 0.0014, 0.0020)
1 2.0 2.0 (-0.0017,-0.0034)
2 2.0 -2.0 ( 0.0025,-0.0037)
2 2.0 -1.0 ( 0.0018,-0.0036)
2 2.0 0.0 (-0.0048, 0.0004)
2 2.0 1.0 (-0.0024,-0.0033)
2 2.0 2.0 ( 0.0031, 0.0032)
3 2.0 -2.0 ( 0.0308, 0.0059)
3 2.0 -1.0 ( 0.0118,-0.0131)
3 2.0 0.0 (-0.0623, 0.0050)
3 2.0 1.0 (-0.0137,-0.0110)
3 2.0 2.0 ( 0.0294,-0.0108)
4 2.0 -2.0 ( 0.0186,-0.0740)
4 2.0 -1.0 ( 0.0076,-0.0852)
4 2.0 0.0 ( 0.0524,-0.0042)
4 2.0 1.0 (-0.0211,-0.0829)
4 2.0 2.0 ( 0.0301, 0.0701)
5 2.0 -2.0 ( 0.3272, 0.1006)
5 2.0 -1.0 ( 0.4974, 0.1782)
5 2.0 0.0 ( 0.4130,-0.0331)
5 2.0 1.0 (-0.4627, 0.2552)
5 2.0 2.0 ( 0.3070,-0.1514)
****************************************************************************************************
* *
Output text
<comment class="example.output" id="spin.orbit">
<module cmlx:templateRef="spin.orbit">
<module cmlx:templateRef="eigenvalues">
<scalar dataType="xsd:double" dictRef="m:evacshift">-2000.0</scalar>
<array dataType="xsd:integer" dictRef="m:sfstate" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
<array dataType="xsd:double" dictRef="m:relevac" size="25">-189.87635916 -189.87635835 -189.87634518 -189.87633768 -189.87633499 -189.85714995 -189.85714682 -189.85713816 -189.85712286 -189.85712193 -189.79305965 -189.79305140 -189.79298757 -189.79292841 -189.79291757 -189.78964087 -189.78963442 -189.78948423 -189.78941319 -189.78938099 -189.78484416 -189.78483765 -189.78477212 -189.78472534 -189.78471393</array>
<array dataType="xsd:double" dictRef="m:rellowlevel" size="25">0.000000 0.000022 0.000380 0.000584 0.000658 0.522709 0.522794 0.523030 0.523446 0.523472 2.266695 2.266919 2.268656 2.270266 2.270561 2.359725 2.359900 2.363987 2.365920 2.366796 2.490250 2.490427 2.492210 2.493483 2.493794</array>
<array dataType="xsd:double" dictRef="m:d.o" size="25">0.000 0.177 3.067 4.713 5.305 4215.933 4216.620 4218.520 4221.879 4222.084 18282.129 18283.938 18297.949 18310.933 18313.311 19032.463 19033.880 19066.842 19082.433 19089.501 20085.221 20086.649 20101.031 20111.298 20113.803</array>
</module>
</module>
</comment>
Template definition
<templateList> <xi:include href="modules/rassi/eigenvalues.xml" />
</templateList>