2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000146 seconds
|
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.495296 seconds
|
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 4.9132879262
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------------------
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Nuclear repulsion energy = 0.2035296964
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
|
||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
|
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.156 seconds
|
||
|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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||
|
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9866711580 | -0.6316757810 | 1.000000 |
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||
| 2 | -0.9965607619 | -0.6307760810 | 0.021398 |
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||
| 3 | -0.9977528013 | -0.6300874100 | 0.008459 |
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||
| 4 | -0.9979127236 | -0.6298047046 | 0.003311 |
|
||
| 5 | -0.9979352165 | -0.6296952784 | 0.001291 |
|
||
| 6 | -0.9979384552 | -0.6296529379 | 0.000503 |
|
||
| 7 | -0.9979389287 | -0.6296364784 | 0.000197 |
|
||
| 8 | -0.9979389988 | -0.6296300618 | 0.000077 |
|
||
| 9 | -0.9979390094 | -0.6296275574 | 0.000030 |
|
||
| 10 | -0.9979390110 | -0.6296265796 | 0.000012 |
|
||
| 11 | -0.9979390112 | -0.6296261978 | 0.000005 |
|
||
| 12 | -0.9979390112 | -0.6296260488 | 0.000002 |
|
||
| 13 | -0.9979390112 | -0.6296259907 | 0.000001 |
|
||
| 14 | -0.9979390112 | -0.6296259680 | 0.000000 |
|
||
| 15 | -0.9979390112 | -0.6296259592 | 0.000000 |
|
||
| 16 | -0.9979390112 | -0.6296259557 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
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One-electron energy: -1.4021749140 au
|
||
One-electron a energy: -1.4021749140 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0124371089 au
|
||
Kinetic a energy: 1.0124371089 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4146120229 au
|
||
Potential a energy: -2.4146120229 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2007062063 au
|
||
Two-electron aa energy: 0.2007062063 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8303321620 au
|
||
Hartree aa energy: 0.8303321620 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6296259557 au
|
||
Exchange a energy: -0.6296259557 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2014687077 au
|
||
Nuclear repulsion: 0.2035296964 au
|
||
UHF energy: -0.9979390112 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.980262 eV
|
||
UHF LUMO a energy: 6.635147 eV
|
||
UHF HOMOa-LUMOa gap: 19.615409 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.646002 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69509953 0.73891989 -0.03818579 -0.08404814 -0.13247841
|
||
2 0.00442023 -0.00273357 -0.18343616 -0.17908565 -0.04637950
|
||
3 0.00430257 -0.00240626 1.88405429 1.92025363 0.19647851
|
||
4 0.01641329 0.01354522 -1.29457152 -1.73344482 -0.05296046
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00013997 0.00025189 0.04031690 0.01367720 0.40599759
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00065399 -0.00232622 -0.15234895 -0.03977896 -1.46383089
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00319886 -0.00295373 0.10151951 0.02180657 0.91081756
|
||
14 -0.00052583 0.00047999 -0.01584992 -0.01817537 -0.00005598
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00052583 0.00047999 -0.01584992 -0.01817537 -0.00005598
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00036889 0.00054241 -0.01968414 -0.01452170 -0.00323394
|
||
20 0.00019010 0.00092523 -0.20759427 -0.19348698 -0.03083226
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00019010 0.00092523 -0.20759427 -0.19348698 -0.03083226
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00109351 -0.00001438 -0.18817955 -0.21054223 -0.00830883
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00007085 0.00032132 0.02562613 0.00910964 0.26247342
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00007085 0.00032132 0.02562613 0.00910964 0.26247342
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00002960 0.00058380 0.05911755 0.01865552 0.58874665
|
||
36 -0.69509916 -0.73892028 -0.03818571 0.08404816 -0.13247835
|
||
37 0.00442022 0.00273357 -0.18343591 0.17908590 -0.04637957
|
||
38 0.00430261 0.00240627 1.88405163 -1.92025628 0.19647909
|
||
39 0.01641328 -0.01354518 -1.29456911 1.73344663 -0.05296091
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00013996 0.00025184 -0.04031686 0.01367717 -0.40599754
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00065405 -0.00232607 0.15234883 -0.03977883 1.46383073
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00319878 -0.00295386 -0.10151944 0.02180651 -0.91081745
|
||
49 -0.00052583 -0.00047999 -0.01584989 0.01817539 -0.00005598
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00052583 -0.00047999 -0.01584989 0.01817539 -0.00005598
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00036889 -0.00054241 -0.01968412 0.01452173 -0.00323395
|
||
55 0.00019010 -0.00092523 -0.20759400 0.19348727 -0.03083232
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00019010 -0.00092523 -0.20759400 0.19348727 -0.03083232
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00109352 0.00001438 -0.18817926 0.21054250 -0.00830890
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00007087 0.00032129 -0.02562611 0.00910962 -0.26247340
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00007087 0.00032129 -0.02562611 0.00910962 -0.26247340
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00002957 0.00058374 -0.05911749 0.01865547 -0.58874659
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.13670776
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10984038
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.77324347
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.71496147
|
||
5 -0.48439993 -0.20086702 0.50365713 0.00474705 0.00000000
|
||
6 0.20086702 -0.48439993 0.00474705 -0.50365713 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.55780625
|
||
8 1.75016721 0.72574508 -1.81608764 -0.01711691 0.00000000
|
||
9 -0.72574508 1.75016721 -0.01711691 1.81608764 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.01061533
|
||
11 -0.96507280 -0.40018853 1.06947045 0.01007993 0.00000000
|
||
12 0.40018853 -0.96507280 0.01007993 -1.06947045 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.27356450
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00131873
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00212663 0.00088185 0.00244513 0.00002305 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00131873
|
||
18 -0.00088185 0.00212663 0.00002305 -0.00244513 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01164152
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09495772
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01021996 -0.00423793 -0.01177368 -0.00011097 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09495772
|
||
24 0.00423793 -0.01021996 -0.00011097 0.01177368 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03384580
|
||
26 -0.70555788 -0.29257499 0.73192165 0.00689848 0.00000000
|
||
27 0.13084352 -0.31553508 0.00308509 -0.32732531 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.36109788
|
||
29 -0.31553508 -0.13084352 0.32732531 0.00308509 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31653737 -0.13125914 0.32619026 0.00307439 0.00000000
|
||
32 0.29257499 -0.70555788 0.00689848 -0.73192165 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.36109788
|
||
34 0.13125914 -0.31653737 0.00307439 -0.32619026 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.80394456
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13670770
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10984032
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.77324315
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.71496141
|
||
40 -0.48439974 -0.20086694 -0.50365737 -0.00474705 0.00000000
|
||
41 0.20086694 -0.48439974 -0.00474705 0.50365737 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.55780630
|
||
43 1.75016651 0.72574479 1.81608848 0.01711692 0.00000000
|
||
44 -0.72574479 1.75016651 0.01711692 -1.81608848 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.01061551
|
||
46 -0.96507238 -0.40018835 -1.06947090 -0.01007993 0.00000000
|
||
47 0.40018835 -0.96507238 -0.01007993 1.06947090 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27356459
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131873
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00212663 -0.00088185 0.00244513 0.00002305 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131873
|
||
53 0.00088185 -0.00212663 0.00002305 -0.00244513 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01164151
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09495767
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01021997 0.00423793 -0.01177367 -0.00011097 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09495767
|
||
59 -0.00423793 0.01021997 -0.00011097 0.01177367 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03384577
|
||
61 -0.70555760 -0.29257488 -0.73192199 -0.00689848 0.00000000
|
||
62 0.13084346 -0.31553495 -0.00308509 0.32732546 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.36109791
|
||
64 -0.31553495 -0.13084346 -0.32732546 -0.00308509 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.31653725 -0.13125909 -0.32619041 -0.00307440 0.00000000
|
||
67 0.29257488 -0.70555760 -0.00689848 0.73192199 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.36109791
|
||
69 0.13125909 -0.31653725 -0.00307440 0.32619041 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.80394463
|
||
11 12 13 14 15
|
||
1 2.01117259 2.06713599 0.00000000 0.00000000 0.08009246
|
||
2 0.89804057 0.96374084 0.00000000 0.00000000 -0.13460732
|
||
3 -4.66887585 -4.91468343 0.00000000 0.00000000 0.09890272
|
||
4 0.41601797 0.65471419 0.00000000 0.00000000 -0.31359728
|
||
5 0.00000000 0.00000000 1.05851814 -1.11556009 0.00000000
|
||
6 0.00000000 0.00000000 -1.11556009 -1.05851814 0.00000000
|
||
7 0.07009467 -0.08703063 0.00000000 0.00000000 -1.56469385
|
||
8 0.00000000 0.00000000 -4.01662422 4.23307404 0.00000000
|
||
9 0.00000000 0.00000000 4.23307404 4.01662422 0.00000000
|
||
10 -0.24426410 0.31051598 0.00000000 0.00000000 5.91784058
|
||
11 0.00000000 0.00000000 0.73723829 -0.77696694 0.00000000
|
||
12 0.00000000 0.00000000 -0.77696694 -0.73723829 0.00000000
|
||
13 0.10667977 -0.06990543 0.00000000 0.00000000 -1.30347092
|
||
14 0.03687206 0.04801116 0.00000000 0.00000000 0.03056580
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49308896 -0.55219769 0.02539981 0.03180170 0.10541093
|
||
2 -0.01127511 -0.02037262 0.28041460 -0.26383312 -0.01898163
|
||
3 0.50464463 0.61682474 -2.22999843 2.19630925 0.26341296
|
||
4 -0.51364932 -0.79449513 1.20784950 -1.60380000 -0.14549514
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00411023 0.00037851 -0.10485058 0.00249367 -0.43267434
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.01744359 0.00196491 0.38710298 -0.00279786 1.57620108
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.01149639 -0.00366946 -0.24337716 -0.01723760 -0.91479108
|
||
14 -0.00550957 -0.00707219 0.01712421 -0.01921969 -0.00336857
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00550957 -0.00707219 0.01712421 -0.01921969 -0.00336857
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00629983 -0.00598315 0.02214569 -0.01515681 -0.00119731
|
||
20 -0.05191695 -0.06025652 0.25418807 -0.22669936 -0.02298732
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.05191695 -0.06025652 0.25418807 -0.22669936 -0.02298732
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.04852199 -0.06471607 0.22767332 -0.24638653 -0.03979311
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00271219 0.00019179 -0.06724778 0.00225859 -0.28078070
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00271219 0.00019179 -0.06724778 0.00225859 -0.28078070
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00628453 0.00008715 -0.15277361 0.00308391 -0.62914015
|
||
36 -0.49308863 0.55219797 0.02539989 -0.03180158 0.10541102
|
||
37 -0.01127510 0.02037263 0.28041399 0.26383380 -0.01898164
|
||
38 0.50464431 -0.61682514 -2.22999325 -2.19631458 0.26341314
|
||
39 -0.51364892 0.79449549 1.20784566 1.60380283 -0.14549522
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00411021 0.00037848 0.10485057 0.00249396 0.43267426
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.01744355 0.00196502 -0.38710296 -0.00279892 -1.57620077
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.01149635 -0.00366953 0.24337722 -0.01723689 0.91479090
|
||
49 -0.00550957 0.00707219 0.01712417 0.01921973 -0.00336857
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00550957 0.00707219 0.01712417 0.01921973 -0.00336857
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00629982 0.00598315 0.02214566 0.01515687 -0.00119731
|
||
55 -0.05191692 0.06025656 0.25418754 0.22669997 -0.02298733
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.05191692 0.06025656 0.25418754 0.22669997 -0.02298733
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04852195 0.06471611 0.22767274 0.24638708 -0.03979316
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00271218 0.00019177 0.06724777 0.00225877 0.28078064
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00271218 0.00019177 0.06724777 0.00225877 0.28078064
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00628451 0.00008711 0.15277360 0.00308433 0.62914002
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.13821439
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10598055
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.71497135
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.66343191
|
||
5 -0.56621957 -0.05507203 -0.54957503 0.03363690 0.00000000
|
||
6 -0.05507203 0.56621957 -0.03363690 -0.54957503 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.61321280
|
||
8 2.06320681 0.20067300 2.00101952 -0.12247297 0.00000000
|
||
9 0.20067300 -2.06320681 0.12247297 2.00101952 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.23258734
|
||
11 -1.07484186 -0.10454199 -1.10762142 0.06779229 0.00000000
|
||
12 -0.10454199 1.07484186 -0.06779229 -1.10762142 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.32950236
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044138
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00241088 0.00023449 -0.00257002 0.00015730 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044138
|
||
18 0.00023449 -0.00241088 -0.00015730 -0.00257002 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01171436
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09019796
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01140895 -0.00110967 0.01209858 -0.00074050 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09019796
|
||
24 -0.00110967 0.01140895 0.00074050 0.01209858 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02591510
|
||
26 -0.82660300 -0.08039761 -0.80069791 0.04900694 0.00000000
|
||
27 -0.03595491 0.36966810 -0.02191657 -0.35808299 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.39805192
|
||
29 -0.36966810 -0.03595491 -0.35808299 0.02191657 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.37076650 -0.03606174 -0.35691682 0.02184520 0.00000000
|
||
32 -0.08039761 0.82660300 -0.04900694 -0.80069791 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.39805192
|
||
34 -0.03606174 0.37076650 -0.02184520 -0.35691682 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.88634323
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.13821426
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10598052
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.71497127
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.66343195
|
||
40 -0.56621936 -0.05507201 0.54957526 -0.03363691 0.00000000
|
||
41 -0.05507201 0.56621936 0.03363691 0.54957526 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.61321288
|
||
43 2.06320607 0.20067293 -2.00102036 0.12247302 0.00000000
|
||
44 0.20067293 -2.06320607 -0.12247302 -2.00102036 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.23258762
|
||
46 -1.07484144 -0.10454195 1.10762184 -0.06779231 0.00000000
|
||
47 -0.10454195 1.07484144 0.06779231 1.10762184 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.32950249
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00044138
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00241088 -0.00023449 -0.00257002 0.00015730 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00044138
|
||
53 -0.00023449 0.00241088 -0.00015730 -0.00257002 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01171435
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09019793
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01140897 0.00110967 0.01209856 -0.00074050 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09019793
|
||
59 0.00110967 -0.01140897 0.00074050 0.01209856 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02591512
|
||
61 -0.82660271 -0.08039758 0.80069825 -0.04900697 0.00000000
|
||
62 -0.03595489 0.36966797 0.02191658 0.35808314 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.39805197
|
||
64 -0.36966797 -0.03595489 0.35808314 -0.02191658 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.37076636 -0.03606173 0.35691697 -0.02184521 0.00000000
|
||
67 -0.08039758 0.82660271 0.04900697 0.80069825 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.39805197
|
||
69 -0.03606173 0.37076636 0.02184521 0.35691697 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.88634334
|
||
11 12 13 14 15
|
||
1 2.07564895 2.13401263 0.00000000 0.00000000 -0.05714731
|
||
2 0.87595356 0.94855448 0.00000000 0.00000000 0.14592441
|
||
3 -4.57560210 -4.87359393 0.00000000 0.00000000 -0.14742991
|
||
4 0.31837558 0.55736021 0.00000000 0.00000000 0.30409841
|
||
5 0.00000000 0.00000000 -0.98187131 1.20789466 0.00000000
|
||
6 0.00000000 0.00000000 1.20789466 0.98187131 0.00000000
|
||
7 0.07687036 -0.10216226 0.00000000 0.00000000 1.57089547
|
||
8 0.00000000 0.00000000 3.70601276 -4.55912398 0.00000000
|
||
9 0.00000000 0.00000000 -4.55912398 -3.70601276 0.00000000
|
||
10 -0.27226807 0.36760216 0.00000000 0.00000000 -5.91538163
|
||
11 0.00000000 0.00000000 -0.65783132 0.80926180 0.00000000
|
||
12 0.00000000 0.00000000 0.80926180 0.65783132 0.00000000
|
||
13 0.10732483 -0.08451393 0.00000000 0.00000000 1.26035221
|
||
14 0.03819796 0.05042454 0.00000000 0.00000000 -0.03058710
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01276805 -0.01570721 0.00000000
|
||
17 0.03819796 0.05042454 0.00000000 0.00000000 -0.03058710
|
||
18 0.00000000 0.00000000 -0.01570721 -0.01276805 0.00000000
|
||
19 0.05373269 0.03351022 0.00000000 0.00000000 0.04114821
|
||
20 0.71533654 0.69564555 0.00000000 0.00000000 0.14125128
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.08200777 0.10088568 0.00000000
|
||
23 0.71533654 0.69564555 0.00000000 0.00000000 0.14125128
|
||
24 0.00000000 0.00000000 0.10088568 0.08200777 0.00000000
|
||
25 0.62846973 0.79512873 0.00000000 0.00000000 -0.36177171
|
||
26 0.00000000 0.00000000 -1.45046192 1.78435320 0.00000000
|
||
27 0.00000000 0.00000000 0.79798701 0.64866629 0.00000000
|
||
28 0.05283807 -0.07008007 0.00000000 0.00000000 1.03602891
|
||
29 0.00000000 0.00000000 -0.64866629 0.79798701 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.65046674 0.80020192 0.00000000
|
||
32 0.00000000 0.00000000 1.78435320 1.45046192 0.00000000
|
||
33 0.05283807 -0.07008007 0.00000000 0.00000000 1.03602891
|
||
34 0.00000000 0.00000000 0.80020192 0.65046674 0.00000000
|
||
35 0.11201810 -0.14963545 0.00000000 0.00000000 2.30890654
|
||
36 2.07564803 -2.13401354 0.00000000 0.00000000 0.05714737
|
||
37 0.87595314 -0.94855485 0.00000000 0.00000000 -0.14592436
|
||
38 -4.57559999 4.87359591 0.00000000 0.00000000 0.14742961
|
||
39 0.31837534 -0.55736034 0.00000000 0.00000000 -0.30409837
|
||
40 0.00000000 0.00000000 -0.98187068 1.20789389 0.00000000
|
||
41 0.00000000 0.00000000 1.20789389 0.98187068 0.00000000
|
||
42 -0.07687041 -0.10216225 0.00000000 0.00000000 1.57089462
|
||
43 0.00000000 0.00000000 3.70601037 -4.55912105 0.00000000
|
||
44 0.00000000 0.00000000 -4.55912105 -3.70601037 0.00000000
|
||
45 0.27226820 0.36760215 0.00000000 0.00000000 -5.91537836
|
||
46 0.00000000 0.00000000 -0.65783085 0.80926122 0.00000000
|
||
47 0.00000000 0.00000000 0.80926122 0.65783085 0.00000000
|
||
48 -0.10732490 -0.08451390 0.00000000 0.00000000 1.26035165
|
||
49 0.03819794 -0.05042455 0.00000000 0.00000000 0.03058712
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01276805 0.01570721 0.00000000
|
||
52 0.03819794 -0.05042455 0.00000000 0.00000000 0.03058712
|
||
53 0.00000000 0.00000000 0.01570721 0.01276805 0.00000000
|
||
54 0.05373267 -0.03351025 0.00000000 0.00000000 -0.04114824
|
||
55 0.71533624 -0.69564586 0.00000000 0.00000000 -0.14125133
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.08200776 -0.10088566 0.00000000
|
||
58 0.71533624 -0.69564586 0.00000000 0.00000000 -0.14125133
|
||
59 0.00000000 0.00000000 -0.10088566 -0.08200776 0.00000000
|
||
60 0.62846940 -0.79512901 0.00000000 0.00000000 0.36177198
|
||
61 0.00000000 0.00000000 -1.45046099 1.78435205 0.00000000
|
||
62 0.00000000 0.00000000 0.79798650 0.64866587 0.00000000
|
||
63 -0.05283810 -0.07008006 0.00000000 0.00000000 1.03602835
|
||
64 0.00000000 0.00000000 -0.64866587 0.79798650 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.65046633 0.80020141 0.00000000
|
||
67 0.00000000 0.00000000 1.78435205 1.45046099 0.00000000
|
||
68 -0.05283810 -0.07008006 0.00000000 0.00000000 1.03602835
|
||
69 0.00000000 0.00000000 0.80020141 0.65046633 0.00000000
|
||
70 -0.11201816 -0.14963544 0.00000000 0.00000000 2.30890527
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.20059116 -0.05398302 0.00000000
|
||
2 0.00000000 0.00000000 0.11451842 0.16109677 0.00000000
|
||
3 0.00000000 0.00000000 -0.57470928 -0.05963942 0.00000000
|
||
4 0.00000000 0.00000000 0.05218188 0.08453492 0.00000000
|
||
5 1.59846234 -0.17361328 0.00000000 0.00000000 -0.16575475
|
||
6 -0.17361328 -1.59846234 0.00000000 0.00000000 0.23527857
|
||
7 0.00000000 0.00000000 1.29348718 -0.76267898 0.00000000
|
||
8 -6.04016224 0.65603820 0.00000000 0.00000000 0.63402376
|
||
9 0.65603820 6.04016224 0.00000000 0.00000000 -0.89995734
|
||
10 0.00000000 0.00000000 -4.91987810 2.90804009 0.00000000
|
||
11 1.15239576 -0.12516479 0.00000000 0.00000000 -0.13356843
|
||
12 -0.12516479 -1.15239576 0.00000000 0.00000000 0.18959209
|
||
13 0.00000000 0.00000000 0.84104314 -0.57437436 0.00000000
|
||
14 0.00000000 0.00000000 0.02890477 0.04102573 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.02460789 -0.00267273 0.00000000 0.00000000 -0.06091762
|
||
17 0.00000000 0.00000000 0.02890477 0.04102573 0.00000000
|
||
18 -0.00267273 -0.02460789 0.00000000 0.00000000 0.08646877
|
||
19 0.00000000 0.00000000 -0.04363753 -0.10559529 0.00000000
|
||
20 0.00000000 0.00000000 -0.08210887 -0.37615816 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.16379563 0.01779028 0.00000000 0.00000000 0.43279653
|
||
23 0.00000000 0.00000000 -0.08210887 -0.37615816 0.00000000
|
||
24 0.01779028 0.16379563 0.00000000 0.00000000 -0.61432779
|
||
25 0.00000000 0.00000000 0.41515274 0.64231282 0.00000000
|
||
26 2.35921924 -0.25624112 0.00000000 0.00000000 -0.24257239
|
||
27 -0.11459451 -1.05507492 0.00000000 0.00000000 0.15398299
|
||
28 0.00000000 0.00000000 0.85010159 -0.50256770 0.00000000
|
||
29 1.05507492 -0.11459451 0.00000000 0.00000000 -0.10848167
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.05215386 -0.11427725 0.00000000 0.00000000 -0.10800732
|
||
32 -0.25624112 -2.35921924 0.00000000 0.00000000 0.34431644
|
||
33 0.00000000 0.00000000 0.85010159 -0.50256770 0.00000000
|
||
34 -0.11427725 -1.05215386 0.00000000 0.00000000 0.15330968
|
||
35 0.00000000 0.00000000 1.90880519 -1.12247749 0.00000000
|
||
36 0.00000000 0.00000000 0.20059121 -0.05398303 0.00000000
|
||
37 0.00000000 0.00000000 0.11451856 0.16109677 0.00000000
|
||
38 0.00000000 0.00000000 -0.57470945 -0.05963945 0.00000000
|
||
39 0.00000000 0.00000000 0.05218201 0.08453491 0.00000000
|
||
40 -1.59846329 0.17361338 0.00000000 0.00000000 -0.16575483
|
||
41 0.17361338 1.59846329 0.00000000 0.00000000 0.23527869
|
||
42 0.00000000 0.00000000 -1.29348808 0.76267908 0.00000000
|
||
43 6.04016580 -0.65603858 0.00000000 0.00000000 0.63402408
|
||
44 -0.65603858 -6.04016580 0.00000000 0.00000000 -0.89995779
|
||
45 0.00000000 0.00000000 4.91988147 -2.90804045 0.00000000
|
||
46 -1.15239639 0.12516486 0.00000000 0.00000000 -0.13356852
|
||
47 0.12516486 1.15239639 0.00000000 0.00000000 0.18959221
|
||
48 0.00000000 0.00000000 -0.84104380 0.57437447 0.00000000
|
||
49 0.00000000 0.00000000 0.02890475 0.04102573 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.02460788 -0.00267273 0.00000000 0.00000000 0.06091758
|
||
52 0.00000000 0.00000000 0.02890475 0.04102573 0.00000000
|
||
53 -0.00267273 -0.02460788 0.00000000 0.00000000 -0.08646872
|
||
54 0.00000000 0.00000000 -0.04363750 -0.10559529 0.00000000
|
||
55 0.00000000 0.00000000 -0.08210873 -0.37615813 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 -0.85308629 -0.15132509 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.86787977
|
||
55 -0.00004942 0.36358236 0.00000000 0.00000000 -0.23629132
|
||
56 0.41982874 0.00005706 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.07417974 0.41818390 0.00000000
|
||
58 0.00004942 -0.36358236 0.00000000 0.00000000 -0.23629132
|
||
59 0.00000000 0.00000000 0.41818390 0.07417974 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.46193215
|
||
61 0.00000000 0.00000000 0.00876354 -0.04940395 0.00000000
|
||
62 0.00000000 0.00000000 -0.02209412 -0.00391918 0.00000000
|
||
63 0.00000003 -0.00023958 0.00000000 0.00000000 -0.14086711
|
||
64 0.00000000 0.00000000 0.00391918 -0.02209412 0.00000000
|
||
65 -0.00027665 -0.00000004 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00452890 -0.02553139 0.00000000
|
||
67 0.00000000 0.00000000 -0.04940395 -0.00876354 0.00000000
|
||
68 -0.00000003 0.00023958 0.00000000 0.00000000 -0.14086711
|
||
69 0.00000000 0.00000000 -0.02553139 -0.00452890 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.36703808
|
||
61 62 63 64 65
|
||
1 9.81121078 9.97022110 0.00000000 0.00000000 0.00000000
|
||
2 -2.22140925 -2.18726760 0.00000000 0.00000000 0.00000000
|
||
3 -6.43822782 -6.68725744 0.00000000 0.00000000 0.00000000
|
||
4 -2.62783103 -2.61546010 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.62730342 -0.69517977 0.97918016
|
||
6 0.00000000 0.00000000 0.69517977 -0.62730342 -0.18311278
|
||
7 0.33522527 -0.33038385 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.22220894 4.67906627 -6.40200040
|
||
9 0.00000000 0.00000000 -4.67906627 4.22220894 1.19721392
|
||
10 -2.24502543 2.05261149 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.30270499 -0.33545870 0.49262386
|
||
12 0.00000000 0.00000000 0.33545870 -0.30270499 -0.09212373
|
||
13 0.17040102 -0.21210901 0.00000000 0.00000000 0.00000000
|
||
14 -0.37833112 -0.44318544 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00999677 -0.01107846 -0.01770610
|
||
17 -0.37833112 -0.44318544 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.01107846 -0.00999677 0.00331115
|
||
19 -0.42303475 -0.33169466 0.00000000 0.00000000 0.00000000
|
||
20 0.61513646 0.70629247 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00890648 0.00987020 0.01568296
|
||
23 0.61513646 0.70629247 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00987020 0.00890648 -0.00293281
|
||
25 0.65428357 0.60294889 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.37761238 -2.63487811 3.57241319
|
||
27 0.00000000 0.00000000 1.17835331 -1.06330058 -0.29876708
|
||
28 0.55705756 -0.48746883 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.06330058 -1.17835331 1.59763175
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.05974112 -1.17440870 1.60358823
|
||
32 0.00000000 0.00000000 2.63487811 -2.37761238 -0.66806350
|
||
33 0.55705756 -0.48746883 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 1.17440870 -1.05974112 -0.29988098
|
||
35 1.26386505 -1.13541204 0.00000000 0.00000000 0.00000000
|
||
36 9.81117781 -9.97025102 0.00000000 0.00000000 0.00000000
|
||
37 -2.22140203 2.18727440 0.00000000 0.00000000 0.00000000
|
||
38 -6.43820566 6.68727707 0.00000000 0.00000000 0.00000000
|
||
39 -2.62782244 2.61546812 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.62730118 -0.69517729 -0.97918323
|
||
41 0.00000000 0.00000000 0.69517729 -0.62730118 0.18311336
|
||
42 -0.33522578 -0.33038248 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 4.22219431 4.67905006 6.40202112
|
||
44 0.00000000 0.00000000 -4.67905006 4.22219431 -1.19721779
|
||
45 2.24502859 2.05260246 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.30270387 -0.33545745 -0.49262535
|
||
47 0.00000000 0.00000000 0.33545745 -0.30270387 0.09212401
|
||
48 -0.17040138 -0.21210833 0.00000000 0.00000000 0.00000000
|
||
49 -0.37832967 0.44318658 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00999682 0.01107851 -0.01770604
|
||
52 -0.37832967 0.44318658 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.01107851 0.00999682 0.00331114
|
||
54 -0.42303361 0.33169593 0.00000000 0.00000000 0.00000000
|
||
55 0.61513413 -0.70629434 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00890652 -0.00987024 0.01568291
|
||
58 0.61513413 -0.70629434 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00987024 -0.00890652 -0.00293280
|
||
60 0.65428153 -0.60295088 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.37760422 -2.63486907 -3.57242486
|
||
62 0.00000000 0.00000000 1.17834927 -1.06329693 0.29876805
|
||
63 -0.55705829 -0.48746659 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.06329693 -1.17834927 -1.59763697
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.05973746 -1.17440464 -1.60359343
|
||
67 0.00000000 0.00000000 2.63486907 -2.37760422 0.66806568
|
||
68 -0.55705829 -0.48746659 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 1.17440465 -1.05973746 0.29988195
|
||
70 -1.26386681 -1.13540698 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.98255255 -3.46176204 -54.35555306 54.45055304
|
||
2 0.00000000 0.61422669 0.72835230 26.38146792 -26.29429131
|
||
3 0.00000000 2.07743921 2.28369477 31.94142932 -32.32525227
|
||
4 0.00000000 0.65929050 0.91833355 15.35455993 -15.17341187
|
||
5 -0.18311278 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.97918016 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.07037483 1.00723288 0.08765574 0.05026316
|
||
8 1.19721392 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 6.40200040 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.63931624 -6.34417337 -0.32447593 -0.18746657
|
||
11 -0.09212373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.49262386 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.61142869 0.46407164 0.00781658 -0.00614108
|
||
14 0.00000000 0.11048816 0.15084251 -3.53183217 3.50467129
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00331115 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.11048816 0.15084251 -3.53183217 3.50467129
|
||
18 0.01770610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.18649055 0.19448649 -3.49165376 3.55206986
|
||
20 0.00000000 -0.18335083 -0.21339403 -3.24487902 3.36410903
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00293281 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.18335083 -0.21339403 -3.24487902 3.36410903
|
||
24 -0.01568296 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.26088292 -0.26460378 -3.32334798 3.27643400
|
||
26 -0.66806350 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.59763175 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.62390381 1.58532421 0.08323973 0.05642358
|
||
29 -0.29876708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.29988098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -3.57241319 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.62390381 1.58532421 0.08323973 0.05642358
|
||
34 -1.60358823 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.65884245 3.51368274 0.14894245 0.08493210
|
||
36 0.00000000 2.98258199 -3.46174399 -54.35550331 -54.45060270
|
||
37 0.00000000 -0.61423295 0.72834865 26.38144389 26.29431541
|
||
38 0.00000000 -2.07745860 2.28368212 31.94139978 32.32528145
|
||
39 0.00000000 -0.65929832 0.91832968 15.35454607 15.17342590
|
||
40 0.18311336 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.97918323 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.07036785 -1.00724056 -0.08765579 0.05026308
|
||
43 -1.19721779 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -6.40202112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.63927236 6.34422105 0.32447609 -0.18746628
|
||
46 0.09212401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.49262535 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.61142548 -0.46407603 -0.00781657 -0.00614109
|
||
49 0.00000000 -0.11048943 0.15084185 -3.53182897 -3.50467452
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00331114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.11048943 0.15084185 -3.53182897 -3.50467452
|
||
53 0.01770604 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.18649214 0.19448528 -3.49165051 -3.55207305
|
||
55 0.00000000 0.18335264 -0.21339294 -3.24487594 -3.36411199
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00293280 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.18335264 -0.21339294 -3.24487594 -3.36411199
|
||
59 -0.01568291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.26088511 -0.26460213 -3.32334499 -3.27643703
|
||
61 0.66806568 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.59763697 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.62389285 -1.58533587 -0.08323978 0.05642351
|
||
64 0.29876805 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.29988195 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 3.57242486 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.62389285 -1.58533587 -0.08323978 0.05642351
|
||
69 1.60359343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.65881816 -3.51370902 -0.14894252 0.08493197
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52374666
|
||
2 -0.47701583
|
||
3 0.24383715
|
||
4 0.25880838
|
||
5 0.39912172
|
||
6 0.44251877
|
||
7 0.44251877
|
||
8 0.51603082
|
||
9 0.51603082
|
||
10 0.69820438
|
||
11 1.07577875
|
||
12 1.17167516
|
||
13 1.79044910
|
||
14 1.79044910
|
||
15 1.83719168
|
||
16 1.85287163
|
||
17 1.85287163
|
||
18 1.86679218
|
||
19 2.04277012
|
||
20 2.05200081
|
||
21 2.05200081
|
||
22 2.06648877
|
||
23 2.06648877
|
||
24 2.07056257
|
||
25 2.07056257
|
||
26 2.10859670
|
||
27 2.10859670
|
||
28 2.39727410
|
||
29 3.06784014
|
||
30 3.09308374
|
||
31 4.41538312
|
||
32 4.41538312
|
||
33 4.45819914
|
||
34 4.45819914
|
||
35 4.51753805
|
||
36 4.54402793
|
||
37 6.05589719
|
||
38 6.05589719
|
||
39 6.05597848
|
||
40 6.05597848
|
||
41 6.05611507
|
||
42 6.05611507
|
||
43 6.05611762
|
||
44 6.05611762
|
||
45 6.05625015
|
||
46 6.05625015
|
||
47 6.05734418
|
||
48 6.05734418
|
||
49 6.06268616
|
||
50 6.07961733
|
||
51 8.08217638
|
||
52 8.10750841
|
||
53 8.10750841
|
||
54 8.12123542
|
||
55 8.12123542
|
||
56 8.12376404
|
||
57 8.12376404
|
||
58 8.14234692
|
||
59 8.14234692
|
||
60 8.27875852
|
||
61 9.63952928
|
||
62 9.65713162
|
||
63 9.69569680
|
||
64 9.69569680
|
||
65 9.71400066
|
||
66 9.71400066
|
||
67 9.75754524
|
||
68 9.76352965
|
||
69 22.52993596
|
||
70 22.58583407
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02374015
|
||
2 0.08385992
|
||
3 0.35168243
|
||
4 0.36377306
|
||
5 0.48042160
|
||
6 0.50819071
|
||
7 0.50819071
|
||
8 0.58393581
|
||
9 0.58393581
|
||
10 0.76388881
|
||
11 1.17643220
|
||
12 1.26428970
|
||
13 1.86115619
|
||
14 1.86115619
|
||
15 1.89974960
|
||
16 1.91995873
|
||
17 1.91995873
|
||
18 1.93475485
|
||
19 2.09261493
|
||
20 2.09782786
|
||
21 2.09782786
|
||
22 2.11155455
|
||
23 2.11155455
|
||
24 2.11556904
|
||
25 2.11556904
|
||
26 2.15409902
|
||
27 2.15409902
|
||
28 2.44400954
|
||
29 3.14444628
|
||
30 3.16699642
|
||
31 4.46432704
|
||
32 4.46432704
|
||
33 4.50630526
|
||
34 4.50630526
|
||
35 4.56484559
|
||
36 4.59087212
|
||
37 6.08782369
|
||
38 6.08782369
|
||
39 6.08789107
|
||
40 6.08789107
|
||
41 6.08803953
|
||
42 6.08803953
|
||
43 6.08804175
|
||
44 6.08804175
|
||
45 6.08821529
|
||
46 6.08821529
|
||
47 6.08922734
|
||
48 6.08922734
|
||
49 6.09468074
|
||
50 6.11138393
|
||
51 8.12708481
|
||
52 8.15216780
|
||
53 8.15216780
|
||
54 8.16575107
|
||
55 8.16575107
|
||
56 8.16825202
|
||
57 8.16825202
|
||
58 8.18668371
|
||
59 8.18668371
|
||
60 8.32225788
|
||
61 9.69998270
|
||
62 9.71796951
|
||
63 9.73919090
|
||
64 9.73919090
|
||
65 9.75727144
|
||
66 9.75727144
|
||
67 9.80165951
|
||
68 9.80826214
|
||
69 22.54213552
|
||
70 22.59807805
|
||
|
||
Total CPU time for UHF = 1.290 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.512 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.739136 | 20.112925 |
|
||
| 2 | 0.748077 | 20.356218 |
|
||
| 3 | 0.802703 | 21.842665 |
|
||
| 4 | 0.808787 | 22.008217 |
|
||
| 5 | 0.904989 | 24.625994 |
|
||
| 6 | 0.940752 | 25.599168 |
|
||
| 7 | 0.940752 | 25.599168 |
|
||
| 8 | 0.961530 | 26.164566 |
|
||
| 9 | 0.977772 | 26.606525 |
|
||
| 10 | 0.977772 | 26.606525 |
|
||
| 11 | 1.052557 | 28.641531 |
|
||
| 12 | 1.052557 | 28.641531 |
|
||
| 13 | 1.075487 | 29.265484 |
|
||
| 14 | 1.075487 | 29.265484 |
|
||
| 15 | 1.214537 | 33.049228 |
|
||
| 16 | 1.251916 | 34.066361 |
|
||
| 17 | 1.586002 | 43.157308 |
|
||
| 18 | 1.617784 | 44.022143 |
|
||
| 19 | 1.708725 | 46.496770 |
|
||
| 20 | 1.741031 | 47.375855 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.251873 0.646002| 0.065428 -0.786819| 0.963201 0.981789| -14.188852 -0.126488|
|
||
| 2| -12.980262 2.281945| 0.009187 -0.822144| 0.964311 0.980715| -12.971403 1.475656|
|
||
| 3| 6.635147 9.569766| -0.162389 -0.898448| 0.993875 0.972460| 6.473753 8.696062|
|
||
| 4| 7.042535 9.898769| -0.135827 -1.000906| 0.994888 0.969108| 6.907402 8.928783|
|
||
| 5| 10.860655 13.072938| -0.348225 -0.724507| 0.988262 0.973900| 10.516517 12.367340|
|
||
| 6| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085|
|
||
| 7| 12.041549 13.828574| -0.291227 -0.565046| 0.990460 0.979545| 11.753100 13.275085|
|
||
| 8| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939|
|
||
| 9| 14.041914 15.889703| -0.329054 -0.632457| 0.989294 0.975187| 13.716382 15.272939|
|
||
| 10| 18.999109 20.786473| -0.443738 -0.826613| 0.984055 0.938902| 18.562446 20.010365|
|
||
| 11| 29.273431 32.012351| 0.602654 3.950124| 0.197396 0.044591| 29.392392 32.188490|
|
||
| 12| 31.882905 34.403075| -0.635607 -0.525128| 0.767843 0.329387| 31.394859 34.230104|
|
||
| 13| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694|
|
||
| 14| 48.720602 50.644639| -0.699340 -0.894948| 0.812482 0.849150| 48.152401 49.884694|
|
||
| 15| 49.992532 51.694820| -0.846653 -1.024292| 0.831855 0.793655| 49.288239 50.881885|
|
||
| 16| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441|
|
||
| 17| 50.419205 52.244738| -0.882605 -1.069179| 0.931212 0.914999| 49.597313 51.266441|
|
||
| 18| 50.798003 52.647361| -0.841984 -0.899930| 0.678807 0.699860| 50.226458 52.017536|
|
||
| 19| 55.586606 56.942953| -0.288924 -0.597776| 0.518086 0.459354| 55.436919 56.668362|
|
||
| 20| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747|
|
||
| 21| 55.837786 57.084804| -0.558098 -0.617398| 0.820234 0.907124| 55.380015 56.524747|
|
||
| 22| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549|
|
||
| 23| 56.232024 57.458326| -0.572308 -0.672579| 0.954601 0.949743| 55.685698 56.819549|
|
||
| 24| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961|
|
||
| 25| 56.342877 57.567566| -0.568037 -0.667853| 0.953684 0.948718| 55.801150 56.933961|
|
||
| 26| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217|
|
||
| 27| 57.377839 58.616020| -0.605544 -0.707105| 0.922309 0.923206| 56.819340 57.963217|
|
||
| 28| 65.233151 66.504887| -1.371923 -1.556732| 0.196172 0.439611| 64.964018 65.820530|
|
||
| 29| 83.480182 85.564742| -1.982107 -4.002125| 0.153928 0.052943| 83.175080 85.352855|
|
||
| 30| 84.167096 86.178362| -0.077515 -0.314225| 0.437833 0.443136| 84.133157 86.039117|
|
||
| 31| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042|
|
||
| 32| 120.148695 121.480526| -0.611480 -0.708990| 0.701171 0.731300| 119.719943 120.962042|
|
||
| 33| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744|
|
||
| 34| 121.313778 122.622812| -0.697786 -0.845528| 0.719423 0.610350| 120.811774 122.106744|
|
||
| 35| 122.928472 124.215775| -0.535138 -0.553754| 0.869482 0.824617| 122.463179 123.759141|
|
||
| 36| 123.649298 124.923993| -0.578841 -0.624100| 0.912288 0.891163| 123.121228 124.367819|
|
||
| 37| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312|
|
||
| 38| 164.789356 165.658120| -0.771613 -0.810292| 0.959619 0.957443| 164.048902 164.882312|
|
||
| 39| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847|
|
||
| 40| 164.791568 165.659954| -0.771957 -0.810604| 0.959612 0.957442| 164.050789 164.883847|
|
||
| 41| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650|
|
||
| 42| 164.795285 165.663994| -0.772593 -0.811545| 0.960016 0.957857| 164.053583 164.886650|
|
||
| 43| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723|
|
||
| 44| 164.795354 165.664054| -0.772582 -0.811532| 0.960015 0.957856| 164.053664 164.886723|
|
||
| 45| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937|
|
||
| 46| 164.798961 165.668777| -0.760833 -0.806738| 0.903772 0.904680| 164.111341 164.938937|
|
||
| 47| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988|
|
||
| 48| 164.828731 165.696316| -0.760462 -0.797383| 0.957154 0.954782| 164.100852 164.934988|
|
||
| 49| 164.974093 165.844710| -0.746395 -0.785583| 0.942408 0.938112| 164.270685 165.107746|
|
||
| 50| 165.434814 166.299227| -0.769447 -0.797085| 0.945975 0.929456| 164.706936 165.558372|
|
||
| 51| 219.927221 221.149242| -1.924471 -2.006791| 0.873191 0.872048| 218.246790 219.399223|
|
||
| 52| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605|
|
||
| 53| 220.616541 221.831785| -2.099447 -2.199015| 0.835439 0.856375| 218.862582 219.948605|
|
||
| 54| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790|
|
||
| 55| 220.990072 222.201405| -2.214462 -2.310118| 0.867660 0.860828| 219.068673 220.212790|
|
||
| 56| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342|
|
||
| 57| 221.058879 222.269459| -2.223735 -2.319826| 0.866517 0.859597| 219.131976 220.275342|
|
||
| 58| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493|
|
||
| 59| 221.564545 222.771011| -2.221242 -2.315232| 0.857316 0.845927| 219.660238 220.812493|
|
||
| 60| 225.276494 226.460172| -2.840139 -2.996650| 0.718358 0.687618| 223.236259 224.399621|
|
||
| 61| 262.304952 263.949974| -2.840040 -2.434101| 0.514137 0.536341| 260.844783 262.644465|
|
||
| 62| 262.783936 264.439420| -2.921248 -2.348629| 0.478429 0.298508| 261.386325 263.738336|
|
||
| 63| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654|
|
||
| 64| 263.833348 265.016883| -1.689836 -1.758018| 0.906253 0.901145| 262.301929 263.432654|
|
||
| 65| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477|
|
||
| 66| 264.331422 265.508880| -1.707968 -1.758135| 0.862904 0.843737| 262.857609 264.025477|
|
||
| 67| 265.516330 266.716741| -1.778598 -1.892162| 0.894687 0.900029| 263.925042 265.013740|
|
||
| 68| 265.679174 266.896407| -1.813113 -1.932019| 0.873454 0.872514| 264.095504 265.210693|
|
||
| 69| 613.070784 613.402751| -0.981697 -0.985641| 0.965851 0.965589| 612.122612 612.451027|
|
||
| 70| 614.591849 614.925025| -1.039122 -1.043570| 0.961820 0.961511| 613.592401 613.921621|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.126488 eV
|
||
UG0W0 HOMO-LUMO gap : -0.126488 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.026447 au
|
||
RPA@UG0W0 correlation energy: -0.028508 au
|
||
GM@UG0W0 total energy : -1.052508 au
|
||
GM@UG0W0 correlation energy: -0.054569 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.018394 | 0.500519 |
|
||
| 2 | 0.024364 | 0.662969 |
|
||
| 3 | 0.322817 | 8.784293 |
|
||
| 4 | 0.330466 | 8.992442 |
|
||
| 5 | 0.455168 | 12.385753 |
|
||
| 6 | 0.456595 | 12.424577 |
|
||
| 7 | 0.586028 | 15.946627 |
|
||
| 8 | 0.586028 | 15.946627 |
|
||
| 9 | 0.587082 | 15.975326 |
|
||
| 10 | 0.597851 | 16.268365 |
|
||
| 11 | 0.597851 | 16.268365 |
|
||
| 12 | 0.618305 | 16.824938 |
|
||
| 13 | 0.645198 | 17.556719 |
|
||
| 14 | 0.648484 | 17.646138 |
|
||
| 15 | 0.831167 | 22.617209 |
|
||
| 16 | 0.831167 | 22.617209 |
|
||
| 17 | 0.845122 | 22.996947 |
|
||
| 18 | 0.845122 | 22.996947 |
|
||
| 19 | 0.929997 | 25.306510 |
|
||
| 20 | 0.967772 | 26.334427 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.500519 eV f = 0.0000 <S**2> = 0.0047
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.531970
|
||
1A -> 4B = -0.260005
|
||
2A -> 1B = -0.749127
|
||
2A -> 3B = -0.275896
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.662969 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.658748
|
||
1A -> 3B = 0.257534
|
||
2A -> 2B = -0.634074
|
||
2A -> 4B = 0.293475
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.784293 eV f = 0.0000 <S**2> = 0.1947
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.707253
|
||
1A -> 5B = 0.159596
|
||
2A -> 2B = 0.681204
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.992442 eV f = 0.0000 <S**2> = 0.2205
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.721719
|
||
1A -> 4B = 0.181478
|
||
2A -> 1B = -0.634341
|
||
2A -> 3B = 0.101134
|
||
2A -> 5B = -0.176212
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.385753 eV f = 0.0000 <S**2> = 1.0023
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.241547
|
||
1A -> 3B = -0.581685
|
||
2A -> 2B = -0.319809
|
||
2A -> 4B = -0.692195
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.424577 eV f = 0.0000 <S**2> = 0.9740
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.381064
|
||
1A -> 4B = 0.515665
|
||
2A -> 1B = -0.183846
|
||
2A -> 3B = 0.728413
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.946627 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.524588
|
||
2A -> 7B = 0.848273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.946627 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.524588
|
||
2A -> 6B = 0.848273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 15.975326 eV f = 0.0000 <S**2> = 0.9378
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.196479
|
||
1A -> 10B = -0.276430
|
||
2A -> 5B = 0.935037
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.268365 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.726120
|
||
1A -> 7B = -0.169198
|
||
2A -> 8B = 0.650102
|
||
2A -> 9B = -0.127120
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.268365 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.169198
|
||
1A -> 7B = 0.726120
|
||
2A -> 8B = 0.127120
|
||
2A -> 9B = 0.650102
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.824938 eV f = 0.0000 <S**2> = 0.9562
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.920599
|
||
2A -> 2B = -0.170835
|
||
2A -> 10B = -0.337549
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.556719 eV f = 0.0000 <S**2> = 0.8673
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.764527
|
||
2A -> 4B = 0.638793
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.646138 eV f = 0.0000 <S**2> = 0.8811
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.108039
|
||
1A -> 4B = 0.781951
|
||
2A -> 3B = -0.608530
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.617209 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.600061
|
||
1A -> 7B = 0.286374
|
||
2A -> 8B = -0.661823
|
||
2A -> 9B = -0.345481
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.617209 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.286374
|
||
1A -> 7B = -0.600061
|
||
2A -> 8B = -0.345481
|
||
2A -> 9B = 0.661823
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.996947 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.687831
|
||
1A -> 9B = 0.497494
|
||
2A -> 6B = 0.438242
|
||
2A -> 7B = -0.293650
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.996947 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.497494
|
||
1A -> 9B = -0.687831
|
||
2A -> 6B = 0.293650
|
||
2A -> 7B = 0.438242
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.306510 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.340102
|
||
2A -> 10B = 0.930784
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 26.334427 eV f = 0.0000 <S**2> = 0.9958
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.950097
|
||
2A -> 5B = 0.275930
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9979390112
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.523 seconds
|
||
|
||
Total CPU time for QuAcK = 18.482 seconds
|
||
|