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MOLPRO_betterConvergence.txt
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MOLPRO_betterConvergence.txt
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Primary working directories : .
Secondary working directories : .
Wavefunction directory : /home/dattani/wfu/
Main file repository : /home/dattani/Li2/aug-cc-pCV6Z-koput/betterConvergence/./
SHA1 : c51528690e241e4bfddaa1efad45229768b24895
NAME : 2012.1.15
ARCHNAME : Linux/x86_64
FC : /usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/bin/intel64/ifort
FCVERSION : 14.0.2
BLASLIB : -L/usr/local/server/IntelStudio_2013_SP1/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : fkfmpg
Nodes nprocs
alxmp13 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
***,Li2 dimer a-state
geometry={angstrom;Li1;Li2,Li1,4.1700} ! z-matrix geometry input
gthresh,oneint=1e-18,twoint=1e-18 !,THROVL=1e-11,THRORTH=2.d-6
THRESH,ENERGY=1d-16
basis={
!Li aCV6Z-koput (16s,9p)/[7s6p]+(1s,1p)+(6d,5f,4g,3h,2i)+(5s,5p,4d,3f,2g,1h)
s,Li,103207.,15664.8,3600.84,1026.35,335.925,121.409,47.3372,19.6309,8.54706,3.85303,1.78035,0.837931,0.390527,0.0977757,0.0449333,0.0206020
c,1.11,0.00000377,0.00002873,0.00014941,0.00062719,0.00227375,0.00735768,0.02144965,0.05559888,0.12432832,0.22899372,0.32381094
c,1.11,0.00000059,0.00000450,0.00002330,0.00009831,0.00035462,0.00115946,0.00337334,0.00897791,0.02042264,0.04070480,0.06462459
p,Li,32.6443,7.75817,2.46169,0.869615,0.327205,0.134815,0.0599950,0.0281010,0.0133198
c,1.4,0.00022893,0.00176772,0.00755973,0.02332244
s,Li,0.0061;p,Li,0.0039
d,Li,0.8253,0.4373,0.2317,0.1228,0.0650,0.0345
f,Li,0.6791,0.3588,0.1895,0.1001,0.0529
g,Li,0.4199,0.2309,0.1270,0.0699
h,Li,0.3371,0.1835,0.0999
i,Li,0.2927,0.1462
s,Li,49.3907,26.3401,14.0472,7.4914,3.9951
p,Li,51.4577,23.0522,10.3270,4.6263,2.0725
d,Li,34.9147,15.0047,6.4483,2.7712
f,Li,23.0476,8.9942,3.5099
g,Li,15.9134,5.4993
h,Li,10.2035
}
memory 5880, M
print basis,orbitals=2,civector
wf,charge=0,spin=2
core
rhf
{rcisd;maxit,9999,core}
{rccsd(t);maxit,9999;core}
{uccsd(t);maxit,9999;core}
casscf
{fciqmc;core}
Variables initialized (781), CPU time= 0.01 sec
Commands initialized (547), CPU time= 0.00 sec, 516 directives.
Default parameters read. Elapsed time= 0.29 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked Oct 10 2014 10:48:57
**********************************************************************************************************************************
LABEL *
Linux-3.0.101-68-default/alxmp13(x86_64) 64 bit serial version DATE: 31-Jan-18 TIME: 01:10:27
**********************************************************************************************************************************
SHA1: c51528690e241e4bfddaa1efad45229768b24895
**********************************************************************************************************************************
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-18 TWOINT = 1.00D-18 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-16 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = USERDEF
Variable memory set to 5880000000 words, buffer space 230000 words
Recomputing integrals since basis changed
Using spherical harmonics
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 8.3743870 8.3743870 0.0000000 GHz (calculated with average atomic masses)
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 LI1 3.00 0.000000000 0.000000000 -3.940078984
2 LI2 3.00 0.000000000 0.000000000 3.940078984
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 Ag 1 1s 103207.000000 0.000004 0.000001
2.1 Ag 2 1s 15664.800000 0.000029 0.000005
3600.840000 0.000149 0.000023
1026.350000 0.000627 0.000098
335.925000 0.002274 0.000355
121.409000 0.007358 0.001159
47.337200 0.021450 0.003373
19.630900 0.055599 0.008978
8.547060 0.124328 0.020423
3.853030 0.228994 0.040705
1.780350 0.323811 0.064625
3.1 Ag 1 1s 0.837931 1.000000
2 1s
4.1 Ag 1 1s 0.390527 1.000000
2 1s
5.1 Ag 1 1s 0.097776 1.000000
2 1s
6.1 Ag 1 1s 0.044933 1.000000
2 1s
7.1 Ag 1 1s 0.020602 1.000000
2 1s
8.1 Ag 1 1s 0.006100 1.000000
2 1s
9.1 Ag 1 1s 49.390700 1.000000
2 1s
10.1 Ag 1 1s 26.340100 1.000000
2 1s
11.1 Ag 1 1s 14.047200 1.000000
2 1s
12.1 Ag 1 1s 7.491400 1.000000
2 1s
13.1 Ag 1 1s 3.995100 1.000000
2 1s
14.1 Ag 1 2pz 32.644300 0.000229
2 -2pz 7.758170 0.001768
2.461690 0.007560
0.869615 0.023322
15.1 Ag 1 2pz 0.327205 1.000000
2 -2pz
16.1 Ag 1 2pz 0.134815 1.000000
2 -2pz
17.1 Ag 1 2pz 0.059995 1.000000
2 -2pz
18.1 Ag 1 2pz 0.028101 1.000000
2 -2pz
19.1 Ag 1 2pz 0.013320 1.000000
2 -2pz
20.1 Ag 1 2pz 0.003900 1.000000
2 -2pz
21.1 Ag 1 2pz 51.457700 1.000000
2 -2pz
22.1 Ag 1 2pz 23.052200 1.000000
2 -2pz
23.1 Ag 1 2pz 10.327000 1.000000
2 -2pz
24.1 Ag 1 2pz 4.626300 1.000000
2 -2pz
25.1 Ag 1 2pz 2.072500 1.000000
2 -2pz
26.1 Ag 1 3d0 0.825300 1.000000
2 3d0
27.1 Ag 1 3d2+ 0.825300 1.000000
2 3d2+
28.1 Ag 1 3d0 0.437300 1.000000
2 3d0
29.1 Ag 1 3d2+ 0.437300 1.000000
2 3d2+
30.1 Ag 1 3d0 0.231700 1.000000
2 3d0
31.1 Ag 1 3d2+ 0.231700 1.000000
2 3d2+
32.1 Ag 1 3d0 0.122800 1.000000
2 3d0
33.1 Ag 1 3d2+ 0.122800 1.000000
2 3d2+
34.1 Ag 1 3d0 0.065000 1.000000
2 3d0
35.1 Ag 1 3d2+ 0.065000 1.000000
2 3d2+
36.1 Ag 1 3d0 0.034500 1.000000
2 3d0
37.1 Ag 1 3d2+ 0.034500 1.000000
2 3d2+
38.1 Ag 1 3d0 34.914700 1.000000
2 3d0
39.1 Ag 1 3d2+ 34.914700 1.000000
2 3d2+
40.1 Ag 1 3d0 15.004700 1.000000
2 3d0
41.1 Ag 1 3d2+ 15.004700 1.000000
2 3d2+
42.1 Ag 1 3d0 6.448300 1.000000
2 3d0
43.1 Ag 1 3d2+ 6.448300 1.000000
2 3d2+
44.1 Ag 1 3d0 2.771200 1.000000
2 3d0
45.1 Ag 1 3d2+ 2.771200 1.000000
2 3d2+
46.1 Ag 1 4f0 0.679100 1.000000
2 -4f0
47.1 Ag 1 4f2+ 0.679100 1.000000
2 -4f2+
48.1 Ag 1 4f0 0.358800 1.000000
2 -4f0
49.1 Ag 1 4f2+ 0.358800 1.000000
2 -4f2+
50.1 Ag 1 4f0 0.189500 1.000000
2 -4f0
51.1 Ag 1 4f2+ 0.189500 1.000000
2 -4f2+
52.1 Ag 1 4f0 0.100100 1.000000
2 -4f0
53.1 Ag 1 4f2+ 0.100100 1.000000
2 -4f2+
54.1 Ag 1 4f0 0.052900 1.000000
2 -4f0
55.1 Ag 1 4f2+ 0.052900 1.000000
2 -4f2+
56.1 Ag 1 4f0 23.047600 1.000000
2 -4f0
57.1 Ag 1 4f2+ 23.047600 1.000000
2 -4f2+
58.1 Ag 1 4f0 8.994200 1.000000
2 -4f0
59.1 Ag 1 4f2+ 8.994200 1.000000
2 -4f2+
60.1 Ag 1 4f0 3.509900 1.000000
2 -4f0
61.1 Ag 1 4f2+ 3.509900 1.000000
2 -4f2+
62.1 Ag 1 5g0 0.419900 1.000000
2 5g0
63.1 Ag 1 5g4+ 0.419900 1.000000
2 5g4+
64.1 Ag 1 5g2+ 0.419900 1.000000
2 5g2+
65.1 Ag 1 5g0 0.230900 1.000000
2 5g0
66.1 Ag 1 5g4+ 0.230900 1.000000
2 5g4+
67.1 Ag 1 5g2+ 0.230900 1.000000
2 5g2+
68.1 Ag 1 5g0 0.127000 1.000000
2 5g0
69.1 Ag 1 5g4+ 0.127000 1.000000
2 5g4+
70.1 Ag 1 5g2+ 0.127000 1.000000
2 5g2+
71.1 Ag 1 5g0 0.069900 1.000000
2 5g0
72.1 Ag 1 5g4+ 0.069900 1.000000
2 5g4+
73.1 Ag 1 5g2+ 0.069900 1.000000
2 5g2+
74.1 Ag 1 5g0 15.913400 1.000000
2 5g0
75.1 Ag 1 5g4+ 15.913400 1.000000
2 5g4+
76.1 Ag 1 5g2+ 15.913400 1.000000
2 5g2+
77.1 Ag 1 5g0 5.499300 1.000000
2 5g0
78.1 Ag 1 5g4+ 5.499300 1.000000
2 5g4+
79.1 Ag 1 5g2+ 5.499300 1.000000
2 5g2+
80.1 Ag 1 6h2+ 0.337100 1.000000
2 -6h2+
81.1 Ag 1 6h4+ 0.337100 1.000000
2 -6h4+
82.1 Ag 1 6h0 0.337100 1.000000
2 -6h0
83.1 Ag 1 6h2+ 0.183500 1.000000
2 -6h2+
84.1 Ag 1 6h4+ 0.183500 1.000000
2 -6h4+
85.1 Ag 1 6h0 0.183500 1.000000
2 -6h0
86.1 Ag 1 6h2+ 0.099900 1.000000
2 -6h2+
87.1 Ag 1 6h4+ 0.099900 1.000000
2 -6h4+
88.1 Ag 1 6h0 0.099900 1.000000
2 -6h0
89.1 Ag 1 6h2+ 10.203500 1.000000
2 -6h2+
90.1 Ag 1 6h4+ 10.203500 1.000000
2 -6h4+
91.1 Ag 1 6h0 10.203500 1.000000
2 -6h0
92.1 Ag 1 7i6+ 0.292700 1.000000
2 7i6+
93.1 Ag 1 7i4+ 0.292700 1.000000
2 7i4+
94.1 Ag 1 7i2+ 0.292700 1.000000
2 7i2+
95.1 Ag 1 7i0 0.292700 1.000000
2 7i0
96.1 Ag 1 7i6+ 0.146200 1.000000
2 7i6+
97.1 Ag 1 7i4+ 0.146200 1.000000
2 7i4+
98.1 Ag 1 7i2+ 0.146200 1.000000
2 7i2+
99.1 Ag 1 7i0 0.146200 1.000000
2 7i0
1.2 B3u 1 2px 32.644300 0.000229
2 2px 7.758170 0.001768
2.461690 0.007560
0.869615 0.023322
2.2 B3u 1 2px 0.327205 1.000000
2 2px
3.2 B3u 1 2px 0.134815 1.000000
2 2px
4.2 B3u 1 2px 0.059995 1.000000
2 2px
5.2 B3u 1 2px 0.028101 1.000000
2 2px
6.2 B3u 1 2px 0.013320 1.000000
2 2px
7.2 B3u 1 2px 0.003900 1.000000
2 2px
8.2 B3u 1 2px 51.457700 1.000000
2 2px
9.2 B3u 1 2px 23.052200 1.000000
2 2px
10.2 B3u 1 2px 10.327000 1.000000
2 2px
11.2 B3u 1 2px 4.626300 1.000000
2 2px
12.2 B3u 1 2px 2.072500 1.000000
2 2px
13.2 B3u 1 3d1+ 0.825300 1.000000
2 -3d1+
14.2 B3u 1 3d1+ 0.437300 1.000000
2 -3d1+
15.2 B3u 1 3d1+ 0.231700 1.000000
2 -3d1+
16.2 B3u 1 3d1+ 0.122800 1.000000
2 -3d1+
17.2 B3u 1 3d1+ 0.065000 1.000000
2 -3d1+
18.2 B3u 1 3d1+ 0.034500 1.000000
2 -3d1+
19.2 B3u 1 3d1+ 34.914700 1.000000
2 -3d1+
20.2 B3u 1 3d1+ 15.004700 1.000000
2 -3d1+
21.2 B3u 1 3d1+ 6.448300 1.000000
2 -3d1+
22.2 B3u 1 3d1+ 2.771200 1.000000
2 -3d1+
23.2 B3u 1 4f1+ 0.679100 1.000000
2 4f1+
24.2 B3u 1 4f3+ 0.679100 1.000000
2 4f3+
25.2 B3u 1 4f1+ 0.358800 1.000000
2 4f1+
26.2 B3u 1 4f3+ 0.358800 1.000000
2 4f3+
27.2 B3u 1 4f1+ 0.189500 1.000000
2 4f1+
28.2 B3u 1 4f3+ 0.189500 1.000000
2 4f3+
29.2 B3u 1 4f1+ 0.100100 1.000000
2 4f1+
30.2 B3u 1 4f3+ 0.100100 1.000000
2 4f3+
31.2 B3u 1 4f1+ 0.052900 1.000000
2 4f1+
32.2 B3u 1 4f3+ 0.052900 1.000000
2 4f3+
33.2 B3u 1 4f1+ 23.047600 1.000000
2 4f1+
34.2 B3u 1 4f3+ 23.047600 1.000000
2 4f3+
35.2 B3u 1 4f1+ 8.994200 1.000000
2 4f1+
36.2 B3u 1 4f3+ 8.994200 1.000000
2 4f3+
37.2 B3u 1 4f1+ 3.509900 1.000000
2 4f1+
38.2 B3u 1 4f3+ 3.509900 1.000000
2 4f3+
39.2 B3u 1 5g1+ 0.419900 1.000000
2 -5g1+
40.2 B3u 1 5g3+ 0.419900 1.000000
2 -5g3+
41.2 B3u 1 5g1+ 0.230900 1.000000
2 -5g1+
42.2 B3u 1 5g3+ 0.230900 1.000000
2 -5g3+
43.2 B3u 1 5g1+ 0.127000 1.000000
2 -5g1+
44.2 B3u 1 5g3+ 0.127000 1.000000
2 -5g3+
45.2 B3u 1 5g1+ 0.069900 1.000000
2 -5g1+
46.2 B3u 1 5g3+ 0.069900 1.000000
2 -5g3+
47.2 B3u 1 5g1+ 15.913400 1.000000
2 -5g1+
48.2 B3u 1 5g3+ 15.913400 1.000000
2 -5g3+
49.2 B3u 1 5g1+ 5.499300 1.000000
2 -5g1+
50.2 B3u 1 5g3+ 5.499300 1.000000
2 -5g3+
51.2 B3u 1 6h1+ 0.337100 1.000000
2 6h1+
52.2 B3u 1 6h3+ 0.337100 1.000000
2 6h3+
53.2 B3u 1 6h5+ 0.337100 1.000000
2 6h5+
54.2 B3u 1 6h1+ 0.183500 1.000000
2 6h1+
55.2 B3u 1 6h3+ 0.183500 1.000000
2 6h3+
56.2 B3u 1 6h5+ 0.183500 1.000000
2 6h5+
57.2 B3u 1 6h1+ 0.099900 1.000000
2 6h1+
58.2 B3u 1 6h3+ 0.099900 1.000000
2 6h3+
59.2 B3u 1 6h5+ 0.099900 1.000000
2 6h5+
60.2 B3u 1 6h1+ 10.203500 1.000000
2 6h1+
61.2 B3u 1 6h3+ 10.203500 1.000000
2 6h3+
62.2 B3u 1 6h5+ 10.203500 1.000000
2 6h5+
63.2 B3u 1 7i5+ 0.292700 1.000000
2 -7i5+
64.2 B3u 1 7i3+ 0.292700 1.000000
2 -7i3+
65.2 B3u 1 7i1+ 0.292700 1.000000
2 -7i1+
66.2 B3u 1 7i5+ 0.146200 1.000000
2 -7i5+
67.2 B3u 1 7i3+ 0.146200 1.000000
2 -7i3+
68.2 B3u 1 7i1+ 0.146200 1.000000
2 -7i1+
1.3 B2u 1 2py 32.644300 0.000229
2 2py 7.758170 0.001768
2.461690 0.007560
0.869615 0.023322
2.3 B2u 1 2py 0.327205 1.000000
2 2py
3.3 B2u 1 2py 0.134815 1.000000
2 2py
4.3 B2u 1 2py 0.059995 1.000000
2 2py
5.3 B2u 1 2py 0.028101 1.000000
2 2py
6.3 B2u 1 2py 0.013320 1.000000
2 2py
7.3 B2u 1 2py 0.003900 1.000000
2 2py
8.3 B2u 1 2py 51.457700 1.000000
2 2py
9.3 B2u 1 2py 23.052200 1.000000
2 2py
10.3 B2u 1 2py 10.327000 1.000000
2 2py
11.3 B2u 1 2py 4.626300 1.000000
2 2py
12.3 B2u 1 2py 2.072500 1.000000
2 2py
13.3 B2u 1 3d1- 0.825300 1.000000
2 -3d1-
14.3 B2u 1 3d1- 0.437300 1.000000
2 -3d1-
15.3 B2u 1 3d1- 0.231700 1.000000
2 -3d1-
16.3 B2u 1 3d1- 0.122800 1.000000
2 -3d1-
17.3 B2u 1 3d1- 0.065000 1.000000
2 -3d1-
18.3 B2u 1 3d1- 0.034500 1.000000
2 -3d1-
19.3 B2u 1 3d1- 34.914700 1.000000
2 -3d1-
20.3 B2u 1 3d1- 15.004700 1.000000
2 -3d1-
21.3 B2u 1 3d1- 6.448300 1.000000
2 -3d1-
22.3 B2u 1 3d1- 2.771200 1.000000
2 -3d1-
23.3 B2u 1 4f1- 0.679100 1.000000
2 4f1-
24.3 B2u 1 4f3- 0.679100 1.000000
2 4f3-
25.3 B2u 1 4f1- 0.358800 1.000000
2 4f1-
26.3 B2u 1 4f3- 0.358800 1.000000
2 4f3-
27.3 B2u 1 4f1- 0.189500 1.000000
2 4f1-
28.3 B2u 1 4f3- 0.189500 1.000000
2 4f3-
29.3 B2u 1 4f1- 0.100100 1.000000
2 4f1-
30.3 B2u 1 4f3- 0.100100 1.000000
2 4f3-
31.3 B2u 1 4f1- 0.052900 1.000000
2 4f1-
32.3 B2u 1 4f3- 0.052900 1.000000
2 4f3-
33.3 B2u 1 4f1- 23.047600 1.000000
2 4f1-
34.3 B2u 1 4f3- 23.047600 1.000000
2 4f3-
35.3 B2u 1 4f1- 8.994200 1.000000
2 4f1-
36.3 B2u 1 4f3- 8.994200 1.000000
2 4f3-
37.3 B2u 1 4f1- 3.509900 1.000000
2 4f1-
38.3 B2u 1 4f3- 3.509900 1.000000
2 4f3-
39.3 B2u 1 5g1- 0.419900 1.000000
2 -5g1-
40.3 B2u 1 5g3- 0.419900 1.000000
2 -5g3-
41.3 B2u 1 5g1- 0.230900 1.000000
2 -5g1-
42.3 B2u 1 5g3- 0.230900 1.000000
2 -5g3-
43.3 B2u 1 5g1- 0.127000 1.000000
2 -5g1-
44.3 B2u 1 5g3- 0.127000 1.000000
2 -5g3-
45.3 B2u 1 5g1- 0.069900 1.000000
2 -5g1-
46.3 B2u 1 5g3- 0.069900 1.000000
2 -5g3-
47.3 B2u 1 5g1- 15.913400 1.000000
2 -5g1-
48.3 B2u 1 5g3- 15.913400 1.000000
2 -5g3-
49.3 B2u 1 5g1- 5.499300 1.000000
2 -5g1-
50.3 B2u 1 5g3- 5.499300 1.000000
2 -5g3-
51.3 B2u 1 6h1- 0.337100 1.000000
2 6h1-
52.3 B2u 1 6h3- 0.337100 1.000000
2 6h3-
53.3 B2u 1 6h5- 0.337100 1.000000
2 6h5-
54.3 B2u 1 6h1- 0.183500 1.000000
2 6h1-
55.3 B2u 1 6h3- 0.183500 1.000000
2 6h3-
56.3 B2u 1 6h5- 0.183500 1.000000
2 6h5-
57.3 B2u 1 6h1- 0.099900 1.000000
2 6h1-
58.3 B2u 1 6h3- 0.099900 1.000000
2 6h3-
59.3 B2u 1 6h5- 0.099900 1.000000
2 6h5-
60.3 B2u 1 6h1- 10.203500 1.000000
2 6h1-
61.3 B2u 1 6h3- 10.203500 1.000000
2 6h3-
62.3 B2u 1 6h5- 10.203500 1.000000
2 6h5-
63.3 B2u 1 7i5- 0.292700 1.000000
2 -7i5-
64.3 B2u 1 7i3- 0.292700 1.000000
2 -7i3-
65.3 B2u 1 7i1- 0.292700 1.000000
2 -7i1-
66.3 B2u 1 7i5- 0.146200 1.000000
2 -7i5-
67.3 B2u 1 7i3- 0.146200 1.000000
2 -7i3-
68.3 B2u 1 7i1- 0.146200 1.000000
2 -7i1-
1.4 B1g 1 3d2- 0.825300 1.000000
2 3d2-
2.4 B1g 1 3d2- 0.437300 1.000000
2 3d2-
3.4 B1g 1 3d2- 0.231700 1.000000
2 3d2-
4.4 B1g 1 3d2- 0.122800 1.000000
2 3d2-
5.4 B1g 1 3d2- 0.065000 1.000000
2 3d2-
6.4 B1g 1 3d2- 0.034500 1.000000
2 3d2-
7.4 B1g 1 3d2- 34.914700 1.000000
2 3d2-
8.4 B1g 1 3d2- 15.004700 1.000000
2 3d2-
9.4 B1g 1 3d2- 6.448300 1.000000
2 3d2-
10.4 B1g 1 3d2- 2.771200 1.000000
2 3d2-
11.4 B1g 1 4f2- 0.679100 1.000000
2 -4f2-
12.4 B1g 1 4f2- 0.358800 1.000000
2 -4f2-
13.4 B1g 1 4f2- 0.189500 1.000000
2 -4f2-
14.4 B1g 1 4f2- 0.100100 1.000000
2 -4f2-
15.4 B1g 1 4f2- 0.052900 1.000000
2 -4f2-
16.4 B1g 1 4f2- 23.047600 1.000000
2 -4f2-
17.4 B1g 1 4f2- 8.994200 1.000000
2 -4f2-
18.4 B1g 1 4f2- 3.509900 1.000000
2 -4f2-
19.4 B1g 1 5g2- 0.419900 1.000000
2 5g2-
20.4 B1g 1 5g4- 0.419900 1.000000
2 5g4-
21.4 B1g 1 5g2- 0.230900 1.000000
2 5g2-
22.4 B1g 1 5g4- 0.230900 1.000000
2 5g4-
23.4 B1g 1 5g2- 0.127000 1.000000
2 5g2-
24.4 B1g 1 5g4- 0.127000 1.000000
2 5g4-
25.4 B1g 1 5g2- 0.069900 1.000000
2 5g2-
26.4 B1g 1 5g4- 0.069900 1.000000
2 5g4-
27.4 B1g 1 5g2- 15.913400 1.000000
2 5g2-
28.4 B1g 1 5g4- 15.913400 1.000000
2 5g4-
29.4 B1g 1 5g2- 5.499300 1.000000
2 5g2-
30.4 B1g 1 5g4- 5.499300 1.000000
2 5g4-
31.4 B1g 1 6h4- 0.337100 1.000000
2 -6h4-
32.4 B1g 1 6h2- 0.337100 1.000000
2 -6h2-
33.4 B1g 1 6h4- 0.183500 1.000000
2 -6h4-
34.4 B1g 1 6h2- 0.183500 1.000000
2 -6h2-
35.4 B1g 1 6h4- 0.099900 1.000000
2 -6h4-
36.4 B1g 1 6h2- 0.099900 1.000000
2 -6h2-
37.4 B1g 1 6h4- 10.203500 1.000000
2 -6h4-
38.4 B1g 1 6h2- 10.203500 1.000000
2 -6h2-
39.4 B1g 1 7i2- 0.292700 1.000000
2 7i2-
40.4 B1g 1 7i6- 0.292700 1.000000
2 7i6-
41.4 B1g 1 7i4- 0.292700 1.000000
2 7i4-
42.4 B1g 1 7i2- 0.146200 1.000000
2 7i2-
43.4 B1g 1 7i6- 0.146200 1.000000
2 7i6-
44.4 B1g 1 7i4- 0.146200 1.000000
2 7i4-
1.5 B1u 1 1s 103207.000000 0.000004 0.000001
2.5 B1u 2 -1s 15664.800000 0.000029 0.000005
3600.840000 0.000149 0.000023
1026.350000 0.000627 0.000098
335.925000 0.002274 0.000355
121.409000 0.007358 0.001159
47.337200 0.021450 0.003373
19.630900 0.055599 0.008978
8.547060 0.124328 0.020423
3.853030 0.228994 0.040705
1.780350 0.323811 0.064625
3.5 B1u 1 1s 0.837931 1.000000
2 -1s
4.5 B1u 1 1s 0.390527 1.000000
2 -1s
5.5 B1u 1 1s 0.097776 1.000000
2 -1s
6.5 B1u 1 1s 0.044933 1.000000
2 -1s
7.5 B1u 1 1s 0.020602 1.000000
2 -1s
8.5 B1u 1 1s 0.006100 1.000000
2 -1s
9.5 B1u 1 1s 49.390700 1.000000
2 -1s
10.5 B1u 1 1s 26.340100 1.000000
2 -1s
11.5 B1u 1 1s 14.047200 1.000000
2 -1s
12.5 B1u 1 1s 7.491400 1.000000
2 -1s
13.5 B1u 1 1s 3.995100 1.000000
2 -1s
14.5 B1u 1 2pz 32.644300 0.000229
2 2pz 7.758170 0.001768
2.461690 0.007560
0.869615 0.023322
15.5 B1u 1 2pz 0.327205 1.000000
2 2pz
16.5 B1u 1 2pz 0.134815 1.000000
2 2pz
17.5 B1u 1 2pz 0.059995 1.000000
2 2pz
18.5 B1u 1 2pz 0.028101 1.000000
2 2pz
19.5 B1u 1 2pz 0.013320 1.000000
2 2pz
20.5 B1u 1 2pz 0.003900 1.000000
2 2pz
21.5 B1u 1 2pz 51.457700 1.000000
2 2pz
22.5 B1u 1 2pz 23.052200 1.000000
2 2pz
23.5 B1u 1 2pz 10.327000 1.000000
2 2pz
24.5 B1u 1 2pz 4.626300 1.000000
2 2pz
25.5 B1u 1 2pz 2.072500 1.000000
2 2pz
26.5 B1u 1 3d0 0.825300 1.000000
2 -3d0
27.5 B1u 1 3d2+ 0.825300 1.000000
2 -3d2+
28.5 B1u 1 3d0 0.437300 1.000000
2 -3d0
29.5 B1u 1 3d2+ 0.437300 1.000000
2 -3d2+
30.5 B1u 1 3d0 0.231700 1.000000
2 -3d0
31.5 B1u 1 3d2+ 0.231700 1.000000
2 -3d2+
32.5 B1u 1 3d0 0.122800 1.000000
2 -3d0
33.5 B1u 1 3d2+ 0.122800 1.000000
2 -3d2+
34.5 B1u 1 3d0 0.065000 1.000000
2 -3d0
35.5 B1u 1 3d2+ 0.065000 1.000000
2 -3d2+
36.5 B1u 1 3d0 0.034500 1.000000
2 -3d0
37.5 B1u 1 3d2+ 0.034500 1.000000
2 -3d2+
38.5 B1u 1 3d0 34.914700 1.000000
2 -3d0
39.5 B1u 1 3d2+ 34.914700 1.000000
2 -3d2+
40.5 B1u 1 3d0 15.004700 1.000000
2 -3d0
41.5 B1u 1 3d2+ 15.004700 1.000000
2 -3d2+
42.5 B1u 1 3d0 6.448300 1.000000
2 -3d0
43.5 B1u 1 3d2+ 6.448300 1.000000
2 -3d2+
44.5 B1u 1 3d0 2.771200 1.000000
2 -3d0
45.5 B1u 1 3d2+ 2.771200 1.000000
2 -3d2+
46.5 B1u 1 4f0 0.679100 1.000000
2 4f0
47.5 B1u 1 4f2+ 0.679100 1.000000
2 4f2+
48.5 B1u 1 4f0 0.358800 1.000000
2 4f0
49.5 B1u 1 4f2+ 0.358800 1.000000
2 4f2+
50.5 B1u 1 4f0 0.189500 1.000000
2 4f0
51.5 B1u 1 4f2+ 0.189500 1.000000
2 4f2+
52.5 B1u 1 4f0 0.100100 1.000000
2 4f0
53.5 B1u 1 4f2+ 0.100100 1.000000
2 4f2+
54.5 B1u 1 4f0 0.052900 1.000000
2 4f0
55.5 B1u 1 4f2+ 0.052900 1.000000
2 4f2+
56.5 B1u 1 4f0 23.047600 1.000000
2 4f0
57.5 B1u 1 4f2+ 23.047600 1.000000
2 4f2+
58.5 B1u 1 4f0 8.994200 1.000000
2 4f0
59.5 B1u 1 4f2+ 8.994200 1.000000
2 4f2+
60.5 B1u 1 4f0 3.509900 1.000000
2 4f0
61.5 B1u 1 4f2+ 3.509900 1.000000
2 4f2+
62.5 B1u 1 5g0 0.419900 1.000000
2 -5g0
63.5 B1u 1 5g4+ 0.419900 1.000000
2 -5g4+
64.5 B1u 1 5g2+ 0.419900 1.000000
2 -5g2+
65.5 B1u 1 5g0 0.230900 1.000000
2 -5g0
66.5 B1u 1 5g4+ 0.230900 1.000000
2 -5g4+
67.5 B1u 1 5g2+ 0.230900 1.000000
2 -5g2+
68.5 B1u 1 5g0 0.127000 1.000000
2 -5g0
69.5 B1u 1 5g4+ 0.127000 1.000000
2 -5g4+
70.5 B1u 1 5g2+ 0.127000 1.000000
2 -5g2+
71.5 B1u 1 5g0 0.069900 1.000000
2 -5g0
72.5 B1u 1 5g4+ 0.069900 1.000000
2 -5g4+
73.5 B1u 1 5g2+ 0.069900 1.000000
2 -5g2+
74.5 B1u 1 5g0 15.913400 1.000000
2 -5g0
75.5 B1u 1 5g4+ 15.913400 1.000000
2 -5g4+
76.5 B1u 1 5g2+ 15.913400 1.000000
2 -5g2+
77.5 B1u 1 5g0 5.499300 1.000000
2 -5g0
78.5 B1u 1 5g4+ 5.499300 1.000000
2 -5g4+
79.5 B1u 1 5g2+ 5.499300 1.000000
2 -5g2+
80.5 B1u 1 6h2+ 0.337100 1.000000
2 6h2+
81.5 B1u 1 6h4+ 0.337100 1.000000
2 6h4+
82.5 B1u 1 6h0 0.337100 1.000000
2 6h0
83.5 B1u 1 6h2+ 0.183500 1.000000
2 6h2+
84.5 B1u 1 6h4+ 0.183500 1.000000
2 6h4+
85.5 B1u 1 6h0 0.183500 1.000000
2 6h0
86.5 B1u 1 6h2+ 0.099900 1.000000
2 6h2+
87.5 B1u 1 6h4+ 0.099900 1.000000
2 6h4+
88.5 B1u 1 6h0 0.099900 1.000000
2 6h0
89.5 B1u 1 6h2+ 10.203500 1.000000
2 6h2+
90.5 B1u 1 6h4+ 10.203500 1.000000
2 6h4+
91.5 B1u 1 6h0 10.203500 1.000000
2 6h0
92.5 B1u 1 7i6+ 0.292700 1.000000
2 -7i6+
93.5 B1u 1 7i4+ 0.292700 1.000000
2 -7i4+
94.5 B1u 1 7i2+ 0.292700 1.000000
2 -7i2+
95.5 B1u 1 7i0 0.292700 1.000000
2 -7i0
96.5 B1u 1 7i6+ 0.146200 1.000000
2 -7i6+
97.5 B1u 1 7i4+ 0.146200 1.000000
2 -7i4+
98.5 B1u 1 7i2+ 0.146200 1.000000
2 -7i2+
99.5 B1u 1 7i0 0.146200 1.000000
2 -7i0
1.6 B2g 1 2px 32.644300 0.000229
2 -2px 7.758170 0.001768
2.461690 0.007560
0.869615 0.023322
2.6 B2g 1 2px 0.327205 1.000000
2 -2px
3.6 B2g 1 2px 0.134815 1.000000
2 -2px
4.6 B2g 1 2px 0.059995 1.000000
2 -2px
5.6 B2g 1 2px 0.028101 1.000000
2 -2px
6.6 B2g 1 2px 0.013320 1.000000
2 -2px
7.6 B2g 1 2px 0.003900 1.000000
2 -2px
8.6 B2g 1 2px 51.457700 1.000000
2 -2px
9.6 B2g 1 2px 23.052200 1.000000
2 -2px
10.6 B2g 1 2px 10.327000 1.000000
2 -2px
11.6 B2g 1 2px 4.626300 1.000000
2 -2px
12.6 B2g 1 2px 2.072500 1.000000
2 -2px
13.6 B2g 1 3d1+ 0.825300 1.000000
2 3d1+
14.6 B2g 1 3d1+ 0.437300 1.000000
2 3d1+
15.6 B2g 1 3d1+ 0.231700 1.000000
2 3d1+
16.6 B2g 1 3d1+ 0.122800 1.000000
2 3d1+
17.6 B2g 1 3d1+ 0.065000 1.000000
2 3d1+
18.6 B2g 1 3d1+ 0.034500 1.000000
2 3d1+
19.6 B2g 1 3d1+ 34.914700 1.000000
2 3d1+
20.6 B2g 1 3d1+ 15.004700 1.000000
2 3d1+
21.6 B2g 1 3d1+ 6.448300 1.000000
2 3d1+
22.6 B2g 1 3d1+ 2.771200 1.000000
2 3d1+
23.6 B2g 1 4f1+ 0.679100 1.000000
2 -4f1+
24.6 B2g 1 4f3+ 0.679100 1.000000
2 -4f3+
25.6 B2g 1 4f1+ 0.358800 1.000000
2 -4f1+
26.6 B2g 1 4f3+ 0.358800 1.000000
2 -4f3+
27.6 B2g 1 4f1+ 0.189500 1.000000
2 -4f1+
28.6 B2g 1 4f3+ 0.189500 1.000000
2 -4f3+
29.6 B2g 1 4f1+ 0.100100 1.000000
2 -4f1+
30.6 B2g 1 4f3+ 0.100100 1.000000
2 -4f3+
31.6 B2g 1 4f1+ 0.052900 1.000000
2 -4f1+
32.6 B2g 1 4f3+ 0.052900 1.000000
2 -4f3+
33.6 B2g 1 4f1+ 23.047600 1.000000
2 -4f1+