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SeTePo.out
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SeTePo.out
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p0=0.333333333: /H/ He
p1=0.125000000: Li Be
p2=0.333333333: B C N /O/ /F/ Ne
p3=0.125000000: Na Mg
p4=0.125000000: Al Si P /S/ Cl Ar
p5=0.125000000: K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As
p6=0.092319520: 'Se'
p7=0.125000000: Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb
p8=0.085025542: 'Te'
p9=0.125000000: I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi
p10=0.079753139: 'Po'
p11=0.125000000: At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No
p0(6)=0.092319520: Se
p1(8)=0.085025542: Te
p2(10)=0.079753139: Po
fixed:
p0(0)=0.333333333: H
p1(2)=0.333333333: O F
p2(4)=0.125000000: S
(0) mol_opt/PoF6.in
N = 138, M = 136, core = 45
(1) mol_opt/TeF6.in
N = 106, M = 120, core = 29
(2) mol_opt/H2Te_ii.in
N = 54, M = 46, core = 23
(3) mol_opt/H2Te.in
N = 54, M = 46, core = 23
(4) mol_opt/TeO6H6.in
N = 106, M = 150, core = 29
(5) mol_opt/H2Po2.in
N = 170, M = 114, core = 78
(6) mol_opt/HOSeH.in
N = 44, M = 51, core = 15
(7) mol_opt/H2Se_ii.in
N = 36, M = 37, core = 14
(8) mol_opt/Se6.in
N = 204, M = 162, core = 84
(9) mol_opt/SeF6.in
N = 88, M = 111, core = 20
(10) mol_opt/HSSeH.in
N = 52, M = 55, core = 19
(11) mol_opt/H2Se.in
N = 36, M = 37, core = 14
(12) mol_opt/Se8.in
N = 272, M = 216, core = 112
(13) mol_opt/HTePoH.in
N = 138, M = 98, core = 62
(14) mol_opt/HOTeH.in
N = 62, M = 60, core = 24
(15) mol_opt/Te6.in
N = 312, M = 216, core = 138
(16) mol_opt/HSePoH.in
N = 120, M = 89, core = 53
(17) mol_opt/H2Po.in
N = 86, M = 62, core = 39
(18) mol_opt/Te8.in
N = 416, M = 288, core = 184
(19) mol_opt/H2Te2.in
N = 106, M = 82, core = 46
(20) mol_opt/H2Se2.in
N = 70, M = 64, core = 28
(21) mol_opt/Po6.in
N = 504, M = 312, core = 234
(22) mol_opt/HSPoH.in
N = 102, M = 80, core = 44
(23) mol_opt/HSTeH.in
N = 70, M = 64, core = 28
(24) mol_opt/Po8.in
N = 672, M = 416, core = 312
(25) mol_opt/HOPoH.in
N = 94, M = 76, core = 40
(26) mol_opt/HSeTeH.in
N = 88, M = 73, core = 37
<<< one-electron integrals
<<< add atcv
<<< add fixed
<<< read solution
(0:0) | -1.4e+00 | -1.1e+00 -3.8e-01 | -3.0e-01 | mol_opt/PoF6.in
(0:1) | -1.7e+00 | -1.2e+00 -3.8e-01 | -2.4e-01 | mol_opt/TeF6.in
(0:2) | -1.5e+00 | -6.0e-01 -2.0e-01 | -1.8e-01 | mol_opt/H2Te_ii.in
(0:3) | -1.5e+00 | -5.9e-01 -2.0e-01 | -5.4e-02 | mol_opt/H2Te.in
(0:4) | -1.6e+00 | -9.7e-01 -2.6e-01 | -1.2e-01 | mol_opt/TeO6H6.in
(0:5) | -1.2e+00 | -6.6e-01 -2.0e-01 | -1.2e-01 | mol_opt/H2Po2.in
(0:6) | -1.9e+00 | -9.2e-01 -2.0e-01 | -8.1e-02 | mol_opt/HOSeH.in
(1:0) | -1.9e+00 | -6.7e-01 -2.1e-01 | -1.6e-01 | mol_opt/H2Se_ii.in
(1:1) | -2.0e+00 | -7.5e-01 -2.1e-01 | -1.3e-01 | mol_opt/Se6.in
(1:2) | -2.2e+00 | -1.2e+00 -3.8e-01 | -2.3e-01 | mol_opt/SeF6.in
(1:3) | -1.9e+00 | -7.2e-01 -2.2e-01 | -9.3e-02 | mol_opt/HSSeH.in
(1:4) | -1.9e+00 | -6.7e-01 -2.1e-01 | -2.1e-02 | mol_opt/H2Se.in
(1:5) | -2.0e+00 | -7.5e-01 -2.2e-01 | -1.4e-01 | mol_opt/Se8.in
(1:6) | -1.2e+00 | -6.5e-01 -2.0e-01 | -1.2e-01 | mol_opt/HTePoH.in
(2:0) | -1.5e+00 | -9.0e-01 -1.9e-01 | -9.9e-02 | mol_opt/HOTeH.in
(2:1) | -1.5e+00 | -6.4e-01 -2.0e-01 | -1.4e-01 | mol_opt/Te6.in
(2:2) | -1.2e+00 | -6.8e-01 -2.0e-01 | -1.1e-01 | mol_opt/HSePoH.in
(2:3) | -1.2e+00 | -6.4e-01 -1.9e-01 | -5.5e-02 | mol_opt/H2Po.in
(2:4) | -1.5e+00 | -6.4e-01 -2.1e-01 | -1.4e-01 | mol_opt/Te8.in
(2:5) | -1.5e+00 | -6.2e-01 -2.1e-01 | -1.1e-01 | mol_opt/H2Te2.in
(2:6) | -1.9e+00 | -7.1e-01 -2.2e-01 | -1.0e-01 | mol_opt/H2Se2.in
(3:0) | -1.2e+00 | -6.8e-01 -1.8e-01 | -1.4e-01 | mol_opt/Po6.in
(3:1) | -1.2e+00 | -6.9e-01 -2.0e-01 | -1.1e-01 | mol_opt/HSPoH.in
(3:2) | -1.5e+00 | -6.8e-01 -2.0e-01 | -1.0e-01 | mol_opt/HSTeH.in
(3:3) | -1.2e+00 | -6.8e-01 -1.9e-01 | -1.4e-01 | mol_opt/Po8.in
(3:4) | -1.2e+00 | -8.8e-01 -1.9e-01 | -1.0e-01 | mol_opt/HOPoH.in
(3:5) | -1.5e+00 | -6.7e-01 -2.0e-01 | -1.1e-01 | mol_opt/HSeTeH.in
o:128,1.000000e-05
o1:32,1.000000e-06,3.000000e+00,1.250000e-01,1.000000e-03
a: 0.092319520421544 0.085025542129315 0.079753139283162
k= 0 E= 0.705683609036317 mg=1.350446e-01
it: 1 g1:+1.560394e-01 h:+3.000000e+00 d:-5.201313e-02 e:+7.056836e-01
it: 2 g1:+1.034775e-01 h:+1.010550e+00 d:-1.023972e-01 e:+6.989420e-01
it: 3 g1:+5.154797e-03 h:+9.602087e-01 d:-5.368414e-03 e:+6.934391e-01
it: 4 g1:+1.915711e-04 h:+9.245238e-01 d:-2.072106e-04 e:+6.934248e-01
a: 0.092439088126255 0.074031560257930 0.073611032102737
k= 1 E= 0.693424787739940 mg=1.286919e-02
it: 1 g1:+1.894469e-02 h:+9.226633e-01 d:-2.053262e-02 e:+6.934248e-01
it: 2 g1:+3.411024e-04 h:+9.060506e-01 d:-3.764717e-04 e:+6.932271e-01
it: 3 g1:+1.874156e-06 h:+9.010724e-01 d:-2.079917e-06 e:+6.932271e-01
a: 0.091238966421771 0.074460749725032 0.072495721409874
k= 2 E= 0.693227072524494 mg=5.773797e-04
it: 1 g1:+7.394126e-04 h:+9.009822e-01 d:-8.206740e-04 e:+6.932271e-01
it: 2 g1:-5.099942e-05 h:+9.631255e-01 d:+5.295199e-05 e:+6.932268e-01
a: 0.091182662212705 0.074446983366120 0.072525981426344
k= 3 E= 0.693226788712873 mg=4.422967e-06
converged (k = 3)
f:S
rel=1, fn=1
fix 0.333333333333333 1-2
fix 0.333333333333333 5-10
fix 0.125000000000000 13-18
0.091182662212705 34
0.074446983366120 52
0.072525981426344 84