Gaussian dimer結果

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Gaussian dimer結果とありますが、書いてあるのはdimerだけではありません。

Contents

gaussian

PBE atom

PBEPBE/6-311+G(d,p)。scf(tight)

1 H 0
s2  -0.499618064832  6  0.000000*2 <-
2 He 1
s1  -2.89057285023  5  0.000000*2 <-
s3  -1.80245280003  6  0.000000*2 
3 Li 0
s2  -7.46005727787  6  0.000000*2 <-
s4  -5.34669791470  9  0.000000*2 
4 Be 1
s1  -14.6276316796  5  0.000000*2 <-
s3  -14.5429138776  7  0.000000*2 
s5  -10.4037109505  8  0.000000*2 
5 B 0
s2  -24.6085657846  7  0.000000*2 <-
s4  -24.4882098854  7  0.000000*2 
s6  -17.6619581152  9  0.000000*2 
6 C 1
s3  -37.7937392572  7  0.000000*2 <-
s5  -37.6424392753  6  0.000000*2 
s7  -27.0244841542  8  0.000000*2 
7 N 0
s2  -54.4880965849  121  0.000000*2 
s4  -54.5289567617  9  0.000000*2 <-
s6  -53.9153148574  11  0.000000*2 
s8  -38.7091657240  11  0.000000*2 
8 O 1
s1  -74.8975105519   6  0.000000*2
s3  -75.0033609885  10  0.000000*2 <-
s5  -74.6242538875  11  0.000000*2 
s7  -73.5241680785  11  0.000000*2 
9 F 0
s2  -99.6598360916  9  0.000000*2 <-
s4  -99.1377154240  11  0.000000*2 
s6  -98.3304525208  10  0.000000*2 
10 Ne 1
s1  -128.845617662  6  0.000000*2 <-
s3  -128.162219919  12  0.000000*2 
s5  -127.163151278  12  0.000000*2 
s7  -125.816983110  11  0.000000*2 
11 Na 0
s2  -162.156095440  7  0.000000*2 <-
s4  -160.936428214  10  0.000000*2 
s6  -159.272195145  10  0.000000*2 
s8  -157.170668499  10  0.000000*2 
12 Mg 1
s1  -199.944691887  6  0.000000*2 <-
s3  -199.848857938  7  0.000000*2 
s5  -197.941302802  9  0.000000*2 
s7  -195.547601135  10  0.000000*2 
13 Al 0
s2  -242.226534789  8  0.000000*2 <-
s4  -242.096045031  7  0.000000*2 
s6  -239.395804705  9  0.000000*2 
s8  -235.879656177  10  0.000000*2 
14 Si 1
s3  -289.224805881  8  0.000000*2 <-
s5  -289.070798623  8  0.000000*2 
s7  -285.194324788  10  0.000000*2 
15 P 0
s2  -341.077450235  32  0.000000*2 
s4  -341.104103224  7  0.000000*2 <-
s6  -340.644552935  8  0.000000*2 
s8  -335.460713171  10  0.000000*2 
16 S 1
s3  -397.938743995  7  0.000000*2 <-
s5  -397.696141615  8  0.000000*2 
s7  -396.942376793  9  0.000000*2 
17 Cl 0
s2  -459.957537174  8  0.000000*2 <-
s4  -459.623381526  7  0.000000*2 
s6  -459.135700611  8  0.000000*2 
s8  -458.060056602  11  0.000000*2 
18 Ar 1
s1  -527.331259449  9  0.000000*2 <-
s3  -526.890915750  10  0.000000*2 
s5  -526.286672954  11  0.000000*2 
s7  -525.522568832  14  0.000000*2 
19 K 0
s2  -599.692006114  7  0.000000*2 <-
s4  -598.938781626  10  0.000000*2 
s8  -597.509816970  19  0.000000*2 
20 Ca 1
s1  -677.328937339  6  0.000000*2 <-
s7  -675.515917632  13  0.000000*2 
21 Sc 0
s2  -760.369805284  12  0.000000*2 <-
s4  -760.346867395  11  0.000000*2 
s6  -759.380611512  10  0.000000*2 
s8  -758.433389617  12  0.000000*2 
22 Ti 1
s3  -849.086027142  22  0.000000*2 
s5  -849.100236394  11  0.000000*2 <-
s7  -848.002891673  13  0.000000*2 
23 V 0
s4  -943.630146410  26  0.000000*2 
s6  -943.653484661  16  0.000000*2 <-
s8  -942.420659947  9  0.000000*2 
24 Cr 1
s3  -1044.08169881  18  0.000000*2 
s5  -1044.12918423  23  0.000000*2 
s7  -1044.17411332  9  0.000000*2 <-
25 Mn 0
s6  -1150.68620017  22  0.000000*2 <-
s8  -1150.60864212  8  0.000000*2 
26 Fe 1
s3  -1263.34466364  23  0.000000*2 
s5  -1263.37396421  17  0.000000*2 <-
s7  -1263.27061111  13  0.000000*2 
27 Co 0
s2  -1382.40867536  15  0.000000*2 
s4  -1382.42283520  11  0.000000*2 <-
s6  -1382.29155761  14  0.000000*2 
s8  -1381.99663985  20  0.000000*2 
28 Ni 1
s1  -1507.91091400  9   0.000000*2 
s3  -1507.96346755  13  0.000000*2 <-
s5  -1507.80612269  10  0.000000*2 
s7  -1507.45959510  10  0.000000*2 
29 Cu 0
s2  -1640.17690396  8  0.000000*2 <-
s4  -1639.96044723  15  0.000000*2 
s6  -1639.57301220  11  0.000000*2 
s8  -1638.94731957  11  0.000000*2 
30 Zn 1
s1  -1779.03353655  7  0.000000*2 <-
s3  -1778.88425768  8  0.000000*2 
s7  -1777.76991578  10  0.000000*2 
31 Ga 0
s2  -1924.47958639  8  0.000000*2 <-
s4  -1924.30324013  8  0.000000*2 
s8  -1922.32383522  10  0.000000*2 
32 Ge 1
s3  -2076.56737724  8  0.000000*2 <-
s5  -2076.37245076  8  0.000000*2 
33 As 0
s4  -2235.43712899  8  0.000000*2 <-
s6  -2234.96047922  8  0.000000*2 
34 Se 1
s3  -2401.09109715  8  0.000000*2 <-
s5  -2400.87619102  8  0.000000*2 
s7  -2400.13650017  10  0.000000*2 
35 Br 0
s2  -2573.68719013  11  0.000000*2 <-
s4  -2573.39630028  8  0.000000*2 
s6  -2572.96859863  8  0.000000*2 
s8  -2571.96245341  9  0.000000*2 
36 Kr 1
s1  -2753.31757050  6  0.000000*2 <-
s3  -2752.94522285  12  0.000000*2 
s5  -2752.42639158  8  0.000000*2 

O/S3

Nalpha=5,Nbeta=3

F/S2

Nalpha=5,Nbeta=4

V/S6

PBE dimer

PBEPBE/6-311+G(d,p)。scf(tight),opt(tight),希ガスはLSDAとして下にある。 当然、実験値とは異なる。

2Sz+1  E          cycle re(Ang)

H2
s1  -1.16585187599  4  0.375950*2

Li2
s1  -14.9523599124  7  1.367254*2

Be2
s1  -29.2708620198  5  1.216687*2 <-
s3  -29.2514868228  6  1.007164*2
s5  -29.1512008335  5  0.999235*2
s7  -25.2023901523  4  0.914288*2

B2
s3  -49.3389755235  5  0.810633*2
s5  -49.3429351341  6  0.766139*2 <-
s7  -49.0431709563  5  0.998775*2

C2
s1  -75.8139944430  3  0.629738*2
s3  -75.8380835180  6  0.658754*2 <-
s5  -75.7061312794  6  0.786182*2
s7  -75.5595677626  6  0.793307*2

N2
s1  -109.439428385  6  0.553610*2 <-
s5  -109.100818004  4  0.807563*2
s7  -109.058020806  4  2.035833*2 

O2
s1  -150.169318957  3  0.610476*2
s3  -150.229513783  7  0.609845*2 <-

F2
s1  -199.395394654  6  0.714969*2

Na2
s1  -324.340572410  5  1.545153*2

Mg2
s1  -399.894583752  5  1.751421*2 <-
s3  -399.841066301  4  1.390130*2

A12
s3  -484.512493564  7  1.246237*2 <-
s3  -484.511558468  3  1.382822*2
s5  -484.453393757  4  1.193665*2

Si2
s3  -578.571210916  6  1.088561*2 
s3  -578.573290155  4  1.150288*2 <- 
s5  -578.524216489  7  1.229557*2
s7  -578.371124817  5  1.196777*2

P2
s1  -682.392583235  4  0.956429*2

S2
s3  -796.046813685  4  0.968040*2 <-
s5  -795.913101184  5  1.331927*2
s7  -795.677179546  8  1.459727*2

Cl2
s1  -920.005957589  4  1.026650*2

K2
s1  -1199.40522407  6  2.000497*2 <-
s3  -1199.38535322  4  2.703441*2
s7  -1197.96976867  8  1.151333*2

Ca2
s1  -1354.66616953  7  2.078493*2 <-
s3  -1354.63502661  8  1.733689*2

Sc2
s1  -1520.78688458  7  1.132827*2
s3  -1520.79030840  9  1.156531*2 
s3  -1520.79312133  3  1.303905*2 
s5  -1520.79965212  3  1.312820*2 <-

Ti2
s3  -1698.30902332  9  0.948721*2 <-
s5  -1698.29477821  7  0.984157*2
s7  -1698.26395134  4  1.024638*2

V2
s1  -1887.41042420  5  0.870478*2
s3  -1887.42704876  5  0.870123*2 <-
s5  -1887.39189916  7  0.865453*2

Cr2
s1  -2088.38996634  7  0.797734*2 <-
s3  -2088.35376048  6  0.843807*2
s5  -2088.33981616  4  0.896345*2

Mn2
s3  -2301.36949514  8  0.824049*2
s11 -2301.41136918  7  1.308089*2 <-

Fe2
s3  -2526.76310801  13  1.004201*2
s5  -2526.78733804  10  1.004407*2
s7  -2526.83860468  10  1.005793*2 <-
s9  -2526.81870843  6  1.129991*2

Co2
s3  -2764.90776950  8  0.993548*2
s5  -2764.93985451  8  0.992204*2 <-
s7  -2764.91026285  5  1.021414*2

Ni2
s1  -3015.98623744  2  1.041187*2
s3  -3016.02771273  7  1.063304*2 <-
s7  -3015.85048354  5  1.189540*2

Cu2
s1  -3280.43132860  6  1.125033*2

Zn2
s1  -3558.06978684  7  1.604071*2 <-
s3  -3557.97969803  5  1.191488*2
s5  -3557.81510377  5  1.246300*2

Ga2
s3  -3849.01474393  7  1.229474*2  
s3  -3849.01662979  6  1.369155*2 <-
s5  -3848.91943082  5  1.158153*2

Ge2
s3  -4153.25051420  6  1.211273*2 <-
s7  -4153.00562595  7  1.264499*2

As2
s1  -4471.02845621  7  1.062440*2 <-
s3  -4470.95591243  5  1.158944*2
s5  -4470.92129592  4  1.298940*2

Se2
s3  -4802.33177741  5  1.103261*2 <-
s5  -4802.22031246  6  1.434252*2

Br2
s1  -5147.46142275  6  1.164261*2 <-
s5  -5147.15749628  7  1.276625*2

以下面倒なのでそのまま線を引いています。

H2

File:H2-gaussian.pbe.a_dep.png

He2

File:He2-gaussian.lsda.a_dep.png

Li2

File:Li2-gaussian.pbe.a_dep.png

Be2

File:Be2-gaussian.pbe.a_dep.png

B2

File:B2-guassian.pbe.a_dep.png

  • S3

  • S5

C2

File:C2-gaussian.pbe.a_dep.png

N2

File:N2-gaussian.pbe.a_dep.png

O2

File:O2-gaussian.pbe.a_dep.png

S3 mo

alpha/beta, mo=5からmo=10まで

Alpha  occ. eigenvalues --  -18.90333 -18.90330  -1.21067  -0.75907  -0.50054
Alpha  occ. eigenvalues --   -0.49760  -0.49760  -0.25674  -0.25674
Alpha virt. eigenvalues --    0.06154   0.06482   0.11504   0.11504   0.17912
 Beta  occ. eigenvalues --  -18.87734 -18.87731  -1.16602  -0.69372  -0.46613
 Beta  occ. eigenvalues --   -0.42850  -0.42850
 Beta virt. eigenvalues --   -0.17348  -0.17348   0.07641   0.07986   0.12713

S1 mo

mo=5 からmo=10まで

Alpha  occ. eigenvalues --  -18.90188 -18.90185  -1.19482  -0.73354  -0.48910
Alpha  occ. eigenvalues --   -0.48904  -0.44993  -0.20425
Alpha virt. eigenvalues --   -0.24139   0.06766   0.06874   0.11562   0.12292

F2

File:F2-gaussian.pbe.a_dep.png

F2/S1

mo=3からmo=10まで,nalpha=nbeta=9

 Alpha  occ. eigenvalues --  -24.36435 -24.36434  -1.24844  -1.02451  -0.56964
 Alpha  occ. eigenvalues --   -0.47237  -0.47237  -0.35398  -0.35398
 Alpha virt. eigenvalues --   -0.23315   0.09404   0.14346   0.16680   0.16680

Ne2

File:Ne2-gaussian.lsda.a_dep.png

Na2

File:Na2-gaussian.pbe.a_dep.png

Mg2

File:Mg2-gaussian.pbe.a_dep.png

Al2

File:Al2-gaussian.pbe.a_dep.png

Si2

File:Si2-gaussian.pbe.a_dep.png

P2

File:P2-gaussian.pbe.a_dep.png

S2

File:S2-gaussian.pbe.a_dep.png

Cl2

File:Cl2-gaussian.pbe.a_dep.png

Ar2

File:Ar2-gaussian.lsda.a_dep.png

K2

File:K2-gaussian.pbe.a_dep.png

Ca2

File:Ca2-gaussian.pbe.a_dep.png

Sc2

File:Sc2-pbe-gaussian.a_dep.png

failed to converge data at s5 and r~2.5Ang.

Ti2

File:Ti2-gaussian.pbe.a_dep.png

V2

File:V2-gaussian-mol.pbe,a_dep.png

Cr2

File:Cr2-gaussian-mol.pbe,a_dep.png

Mn2

File:Mn2-gaussian-mol.pbe,a_dep.png

Fe2

File:Fe2-gaussian-mol.pbe,a_dep.png

Co2

File:Co2-gaussian-mol.pbe,a_dep.png


Ni2

File:Ni2-gaussian.pbe.a_dep.png

  • s3 red line

  • s3 blue line

Cu2

File:Cu2-gaussian.pbe.a_dep.png

Zn2

File:Zn2-gaussian.pbe.a_dep.png

Ga2

File:Ga2-gaussian-mol.pbe.a_dep.png

Ge2

File:Ge2-gaussian-mol.pbe.a_dep.png

As2

File:As2-gaussian-mol.pbe.a_dep.png

Se2

File:Se2-gaussian-mol.pbe.a_dep.png

Br2

File:Br2-gaussian-mol.pbe.a_dep.png

Kr2

File:Kr2-gaussian-mol.lsda.a_dep.png

PBE hetero dimer

File:Result.hetero dimer.pbe.txt

BeO

Alpha  occ. eigenvalues --  -18.80816  -3.89234  -0.89053  -0.37131  -0.35300
Alpha  occ. eigenvalues --   -0.30696  -0.19813
Alpha virt. eigenvalues --   -0.06647  -0.05605  -0.00075   0.00710   0.02806
 Beta  occ. eigenvalues --  -18.78582  -3.88143  -0.82990  -0.32672  -0.28399
 Beta virt. eigenvalues --   -0.25648  -0.10853  -0.01104  -0.00260   0.01940

軸周りの回転対称性がない状態。

SiN

file:result.SiN-mo.s2.gaussian.png

SiP

File:result.SiP-mol.s2.gaussian.a_dep.png

SC

file:result.SC-mol.s1.gaussian.png

KBr

File:result.KBr-mol.s1.gaussian.a_dep.png

CaO

File:result.CaO-mol.s1.gaussian.a_dep.png

ScH

File:result.ScH-mol.s3.gaussian.a_dep.png

two states

ScO

File:result.ScO-mol.s2.a_dep.pwe.png

TiO

File:result.TiO-mol.s3.gaussian.a_dep.png

FeH

File:result.FeH-mol.s4.gaussian.a_dep.png

FeN

File:result.FeN-mol.s4.gaussian.a_dep.png

FeO

File:result.FeO-mol.s5.gaussian.a_dep.png

FeP

File:result.FeP-mol.s4.gaussian.a_dep.png


CoO

File:result.CoO-mol.s4.gaussian.a_dep.png

GaAs

File:result.GaAs-mol.s3.gaussian.a_dep.png

LSDA atom

LSDA/6-311+G(d,p)

1 H 0
s2  -0.496113573519  5  0.000000*2 <-
2 He 1
s1  -2.86994412921  6  0.000000*2 <-
s3  -1.77401698026  5  0.000000*2 
3 Li 0
s2  -7.39664607841  6  0.000000*2 <-
s4  -5.30464716218  9  0.000000*2 
4 Be 1
s1  -14.5181232706  5  0.000000*2 <-
s3  -14.4308881303  7  0.000000*2 
s5  -10.3415587195  9  0.000000*2 
5 B 0
s2  -24.4450900970  7  0.000000*2 <-
s4  -24.3267150294  7  0.000000*2 
s6  -17.5817828099  8  0.000000*2 
6 C 1
s3  -37.5771808061  7  0.000000*2 <-
s5  -37.4322840799  6  0.000000*2 
s7  -26.9158474964  9  0.000000*2 
7 N 0
s2  -54.2035183734  18  0.000000*2 
s4  -54.2607115802  8  0.000000*2 <-
s6  -53.6464165681  9  0.000000*2 
s8  -38.5707465352  11  0.000000*2 
8 O 1
s3  -74.6737197564  9  0.000000*2 <-
s5  -74.2924924708  9  0.000000*2 
s7  -73.1911321584  11  0.000000*2 
9 F 0
s2  -99.2759997308  24  0.000000*2 <-
s4  -98.7397758283  10  0.000000*2 
s6  -97.9285226570  10  0.000000*2 
10 Ne 1
s1  -128.412932066  6  0.000000*2 <-
s5  -126.688695948  11  0.000000*2 
11 Na 0
s2  -161.648500374  7  0.000000*2 <-
s4  -160.405662505  12  0.000000*2 
s6  -158.728588765  9  0.000000*2 
s8  -156.635867839  9  0.000000*2 
12 Mg 1
s1  -199.366399136  6  0.000000*2 <-
s3  -199.265435700  7  0.000000*2 
s7  -194.927961553  9  0.000000*2 
13 Al 0
s2  -241.569968073  8  0.000000*2 <-
s4  -241.436997275  7  0.000000*2 
s8  -235.181677926  10  0.000000*2 
14 Si 1
s5  -288.336105658  7  0.000000*2 <-
15 P 0
s4  -340.291375581  7  0.000000*2 <-
s6  -339.830565390  8  0.000000*2 
16 S 1
s5  -396.802453048  7  0.000000*2 <-
s7  -396.044443676  9  0.000000*2 
17 Cl 0
s6  -458.156423092  9  0.000000*2 <-
18 Ar 1
s1  -526.295968964  8  0.000000*2 <-
19 K 0
s2  -598.570926621  7  0.000000*2 <-
s8  -596.365866876  16  0.000000*2 
20 Ca 1
s1  -676.125208766  6  0.000000*2 <-
s7  -674.294013821  17  0.000000*2 
21 Sc 0
s2  -759.079927721  19  0.000000*2 <-
s4  -759.057438031  11  0.000000*2 
s6  -758.084360348  12  0.000000*2 
s8  -757.127134477  14  0.000000*2 
22 Ti 1
s5  -847.728619417  10  0.000000*2 <-
s7  -846.624356939  8  0.000000*2 
23 V 0
s2  -942.144988618  31  0.000000*2 <-
24 Cr 1
s3  -1042.54538713  21  0.000000*2 
s5  -1042.60470098  29  0.000000*2 
s7  -1042.64783378  9  0.000000*2 <-
25 Mn 0
s6  -1149.07904978  15  0.000000*2 <-
s8  -1148.99358329  9  0.000000*2 
26 Fe 1
s3  -1261.65771925  33  0.000000*2 <-
27 Co 0
s2  -1380.64527543  21  0.000000*2 
s4  -1380.65869171  26  0.000000*2 <-
s6  -1380.51092217  17  0.000000*2 
28 Ni 1
s5  -1505.94906533  11  0.000000*2 <-
s7  -1505.59368750  106  0.000000*2 
29 Cu 0
s2  -1638.27377938  7  0.000000*2 <-
s8  -1636.99831534  17  0.000000*2 
30 Zn 1
s1  -1777.04797470  7  0.000000*2 <-
s3  -1776.88858657  8  0.000000*2 
s7  -1775.73003516  10  0.000000*2 
31 Ga 0
s2  -1922.39814208  9  0.000000*2 <-
s8  -1920.18346337  10  0.000000*2 
32 Ge 1
s5  -2074.19314406  8  0.000000*2 <-
33 As 0
s4  -2233.17405106  7  0.000000*2 <-
s6  -2232.68692611  8  0.000000*2 
34 Se 1
s5  -2398.51776181  8  0.000000*2 <-
s7  -2397.76505354  9  0.000000*2 
35 Br 0
s6  -2570.51340212  8  0.000000*2 <-
36 Kr 1
s1  -2750.79934026  6  0.000000*2 <-

LSDA dimer

LSDA/6-311+G(d,p)

H2
s1  -1.17236413017  4  0.382613*2 <-
s3  -0.992477041252  2  1.642621*2

He2
s1  -5.74034833247  4  1.168581*2

Be2
s1  -29.0579607232  4  1.190964*2 <-
s3  -29.0364266276  5  0.996425*2
s5  -28.9428555101  6  0.985585*2
s7  -25.0475850885  5  0.902822*2

B2
s3  -49.0327257446  5  0.802885*2
s5  -49.0367909049  4  0.760262*2 <-

C2
s3  -75.4391090999  5  0.652914*2 <-
s7  -75.1464794907  6  0.786983*2

N2
s1  -108.951692215  6  0.549312*2 <-
s3  -108.691183775  6  0.638794*2
s5  -108.575777745  6  0.796358*2
s7  -108.522200012  3  1.616595*2

O2
s3  -149.624418359  5  0.601989*2 <-
s5  -149.405788887  4  0.954036*2
s7  -149.038334238  4  1.059222*2

F2
s1  -198.669037782  5  0.698815*2 <-
s5  -198.141172975  5  0.819959*2
s7  -197.478878928  5  1.001072*2

Ne2
s1  -256.826875384  4  1.275151*2

Na2
s1  -323.329954904  5  1.491276*2 <-
s3  -323.299925782  3  2.152913*2

Mg2
s1  -398.741205778  6  1.690188*2 <-
s3  -398.683520563  6  1.363638*2
s5  -398.579505745  7  1.397868*2

Al2
s3  -483.212043745  7  1.229120*2 <-
s5  -483.148056632  4  1.179703*2

Si2
s3  -577.127002059  6  1.139263*2 <-
s7  -576.908255625  5  1.181747*2

P2
s1  -680.809523538  5  0.948346*2 <-
s3  -680.705801977  4  1.039100*2
s5  -680.648991720  5  1.184461*2
s7  -680.584080781  4  2.115739*2

S2
s3  -794.305621479  4  0.958761*2 <-
s7  -793.906846247  6  1.414185*2

Cl2
s1  -918.111383064  7  1.012329*2 <-
s5  -917.749939221  8  1.127756*2

Ar2
s1  -1052.59311254  4  1.719724*2

Ca2
s1  -1352.26221718  5  2.000133*2 <-
s5  -1352.17502402  6  1.523654*2
s7  -1351.32465626  7  1.131894*2

Sc2
s1  -1518.24442334  6  1.070658*2
s3  -1518.24459565  7  1.111604*2 <-

Ti2
s3  -1695.62267430  5  0.916215*2 <-
s7  -1695.56602276  8  0.994757*2

V2
s3  -1884.59648926  6  0.854156*2 <-
s5  -1884.53232028  20  0.843898*2
s7  -1884.48872965  10  1.059004*2

Cr2
s1  -2085.41685277  4  0.785056*2 <-
s3  -2085.36438164  6  0.827870*2
s5  -2085.34318579  4  0.876606*2
s7  -2085.29426115  8  0.868958*2

Mn2
s3  -2298.23366716  5  0.807634*2 <-
s7  -2298.20456871  6  0.958973*2

Fe2
s3  -2523.46697188  5  0.892719*2
s5  -2523.50080805  5  0.892302*2
s7  -2523.51559209  8  0.977722*2 <-

Co2
s3  -2761.43310924  6  0.964283*2
s5  -2761.46829758  6  0.963606*2 <-
s7  -2761.43054264  8  0.989566*2

Ni2
s3  -3012.39523199  5  1.023975*2

Cu2
s1  -3276.64472739  7  1.088008*2

Zn2
s1  -3554.10456541  6  1.427823*2 <-
s3  -3554.01400917  5  1.151362*2
s5  -3553.84000746  6  1.199274*2

Ga2
s3  -3844.86959098  6  1.192031*2 <-
s5  -3844.76774872  5  1.133155*2

Ge2
s3  -4148.90247401  129  1.000000*2 <-
s7  -4148.66519421  4  1.235989*2

As2
s1  -4466.54750288  7  1.048004*2 <-
s3  -4466.46212878  4  1.141105*2
s7  -4466.34913833  4  2.175534*2

Se2
s3  -4797.66721677  4  1.088710*2 <-
s7  -4797.31471844  4  1.493583*2

Br2
s1  -5142.62320606  5  1.145469*2


Kr2
s1  -5501.59993893  5  1.878011*2
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