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sfBSE/output/cbutadiene/SF-CIS/cbutadiene_square_sf_cis.out

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cbutadiene results
2021-01-15 11:10:58 +01:00
2080 significant shell pairs computed in 0.005788 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 368.265689 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 13
Total number of electron 28
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.7193158945
Atom n. 3
Z = 6.0000000000
Atom coordinates: 2.7193158945 0.0000000000 0.0000000000
Atom n. 4
Z = 6.0000000000
Atom coordinates: 2.7193158945 0.0000000000 2.7193158945
Atom n. 5
Z = 1.0000000000
Atom coordinates: 4.1531002388 0.0000000000 4.1531002388
Atom n. 6
Z = 1.0000000000
Atom coordinates: -1.4337843443 0.0000000000 4.1531002388
Atom n. 7
Z = 1.0000000000
Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443
Atom n. 8
Z = 1.0000000000
Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443
------------------
Nuclear repulsion energy = 99.4931812786
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 3
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 4
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 5
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 6
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 7
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 8
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Number of shells 64
------------------
------------------
Number of basis functions 200
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 354.950 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -121.2550100876 | -29.1886527977 | 1.000000 |
| 2 | -125.8811312065 | -18.9580177803 | 0.540903 |
| 3 | -153.5182894772 | -22.3599946288 | 0.060030 |
| 4 | -153.6803442648 | -22.2452054766 | 0.026336 |
| 5 | -153.6989033060 | -22.2059942094 | 0.012971 |
| 6 | -153.7029087418 | -22.1743168003 | 0.006621 |
| 7 | -153.7043761409 | -22.1562114384 | 0.004508 |
| 8 | -153.7052546879 | -22.1309794053 | 0.002124 |
| 9 | -153.7054417250 | -22.1295595739 | 0.000590 |
| 10 | -153.7054766066 | -22.1290473948 | 0.000235 |
| 11 | -153.7054791414 | -22.1296895791 | 0.000109 |
| 12 | -153.7054799865 | -22.1295130346 | 0.000070 |
| 13 | -153.7054803097 | -22.1296741322 | 0.000038 |
| 14 | -153.7054803880 | -22.1295695402 | 0.000047 |
| 15 | -153.7054799062 | -22.1302433442 | 0.000130 |
| 16 | -153.7054804169 | -22.1297779546 | 0.000040 |
| 17 | -153.7054804203 | -22.1297254177 | 0.000030 |
| 18 | -153.7054804260 | -22.1297457997 | 0.000032 |
| 19 | -153.7054804023 | -22.1297923443 | 0.000044 |
| 20 | -153.7054804185 | -22.1297622311 | 0.000037 |
| 21 | -153.7054804219 | -22.1297577331 | 0.000034 |
| 22 | -153.7054804523 | -22.1296967592 | 0.000015 |
| 23 | -153.7054804586 | -22.1296454814 | 0.000021 |
| 24 | -153.7054804600 | -22.1296496683 | 0.000020 |
| 25 | -153.7054804599 | -22.1296487809 | 0.000020 |
| 26 | -153.7054804608 | -22.1296511908 | 0.000019 |
| 27 | -153.7054804620 | -22.1296543351 | 0.000018 |
| 28 | -153.7054804707 | -22.1297473253 | 0.000017 |
| 29 | -153.7054804762 | -22.1296847496 | 0.000007 |
| 30 | -153.7054804774 | -22.1297017965 | 0.000003 |
| 31 | -153.7054804777 | -22.1297001952 | 0.000003 |
| 32 | -153.7054804779 | -22.1297012661 | 0.000003 |
| 33 | -153.7054804779 | -22.1296997184 | 0.000003 |
| 34 | -153.7054804781 | -22.1297053600 | 0.000002 |
| 35 | -153.7054804782 | -22.1297056834 | 0.000002 |
| 36 | -153.7054804781 | -22.1297053192 | 0.000002 |
| 37 | -153.7054804781 | -22.1297046836 | 0.000002 |
| 38 | -153.7054804783 | -22.1297090456 | 0.000001 |
| 39 | -153.7054804782 | -22.1297121066 | 0.000002 |
| 40 | -153.7054804783 | -22.1297072254 | 0.000001 |
| 41 | -153.7054804783 | -22.1297088434 | 0.000001 |
| 42 | -153.7054804783 | -22.1297068881 | 0.000001 |
| 43 | -153.7054804783 | -22.1297061001 | 0.000001 |
| 44 | -153.7054804783 | -22.1297056562 | 0.000001 |
| 45 | -153.7054804784 | -22.1297072571 | 0.000001 |
| 46 | -153.7054804784 | -22.1297090051 | 0.000000 |
| 47 | -153.7054804784 | -22.1297087516 | 0.000000 |
| 48 | -153.7054804784 | -22.1297088519 | 0.000000 |
| 49 | -153.7054804784 | -22.1297089913 | 0.000000 |
| 50 | -153.7054804784 | -22.1297084574 | 0.000000 |
| 51 | -153.7054804784 | -22.1297086197 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -403.2156158106 au
One-electron a energy: -211.4083221086 au
One-electron b energy: -191.8072937020 au
Kinetic energy: 153.5114460827 au
Kinetic a energy: 78.0259133770 au
Kinetic b energy: 75.4855327057 au
Potential energy: -556.7270618933 au
Potential a energy: -289.4342354856 au
Potential b energy: -267.2928264077 au
-------------------------------------------------
Two-electron energy: 150.0169540536 au
Two-electron aa energy: 36.7925744747 au
Two-electron ab energy: 85.7148666612 au
Two-electron bb energy: 27.5095129177 au
Hartree energy: 172.1466626733 au
Hartree aa energy: 48.2879131199 au
Hartree ab energy: 85.7148666612 au
Hartree bb energy: 38.1438828922 au
Exchange energy: -22.1297086197 au
Exchange a energy: -11.4953386452 au
Exchange b energy: -10.6343699745 au
-------------------------------------------------
Electronic energy: -253.1986617570 au
Nuclear repulsion: 99.4931812786 au
UHF energy: -153.7054804784 au
-------------------------------------------------
UHF HOMO a energy: -7.864093 eV
UHF LUMO a energy: 4.380461 eV
UHF HOMOa-LUMOa gap: 12.244554 eV
-------------------------------------------------
UHF HOMO b energy: -10.411571 eV
UHF LUMO b energy: 2.684547 eV
UHF HOMOb-LUMOb gap : 13.096119 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011584
<S**2> (exact) : 2.000000
<S**2> : 2.017409
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49876868 -0.70601423 0.00000016 -0.49968714 0.01609266
2 -0.00102841 0.00024188 0.00000000 -0.00075854 -0.41627252
3 0.00306373 -0.00592016 0.00000000 -0.00520740 0.00715544
4 -0.00184045 0.00780120 -0.00000000 0.02504971 0.09905391
5 0.00092681 0.00001229 -0.00082995 0.00057464 -0.12159721
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00092681 0.00001229 0.00082995 0.00057464 -0.12159721
8 -0.00245708 0.00185521 0.00116479 0.00005705 0.03332720
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00245708 0.00185521 -0.00116479 0.00005705 0.03332720
11 -0.00042757 0.00147778 0.00010695 0.00554821 0.03875912
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00042757 0.00147778 -0.00010695 0.00554821 0.03875912
14 0.00044960 -0.00102681 -0.00006889 -0.00076534 -0.00590393
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00021764 -0.00028362 0.00000000 -0.00017153 -0.00414421
17 0.00038415 -0.00103429 0.00000000 -0.00096499 0.00381926
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00044960 -0.00102681 0.00006890 -0.00076534 -0.00590393
20 0.00189571 -0.00688531 0.00018197 -0.00580326 -0.00041339
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00062767 -0.00362526 0.00000000 -0.00184199 -0.00394278
23 0.00139330 -0.00351605 0.00000000 -0.00416540 0.00399848
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00189571 -0.00688531 -0.00018197 -0.00580326 -0.00041339
26 0.00047975 -0.00001925 -0.00005884 0.00024099 -0.00998279
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00004271 0.00049720 0.00022722 0.00042936 -0.00216334
29 0.00026699 -0.00003237 -0.00012899 0.00003035 -0.00168692
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00004271 0.00049720 -0.00022722 0.00042936 -0.00216334
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00026699 -0.00003237 0.00012899 0.00003035 -0.00168692
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00047975 -0.00001925 0.00005884 0.00024099 -0.00998279
36 0.49875014 0.00000016 0.70601424 0.49970564 0.01609265
37 -0.00102841 0.00000000 -0.00024185 0.00075852 -0.41627292
38 0.00306354 0.00000000 0.00592016 0.00520752 0.00715542
39 -0.00183954 -0.00000000 -0.00780121 -0.02504978 0.09905381
40 0.00092683 0.00082995 -0.00001230 -0.00057460 -0.12159724
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00092683 0.00082995 0.00001230 0.00057460 0.12159724
43 -0.00245707 -0.00116479 -0.00185521 -0.00005714 0.03332714
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00245707 -0.00116479 0.00185521 0.00005714 -0.03332714
46 -0.00042736 -0.00010695 -0.00147778 -0.00554822 0.03875905
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00042736 -0.00010695 0.00147778 0.00554822 -0.03875905
49 0.00044957 0.00006890 0.00102681 0.00076535 -0.00590394
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00021764 0.00000000 -0.00028362 -0.00017154 0.00414421
52 0.00038412 0.00000000 0.00103429 0.00096501 0.00381925
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00044957 -0.00006890 0.00102681 0.00076535 -0.00590394
55 0.00189550 -0.00018197 0.00688531 0.00580333 -0.00041337
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00062760 -0.00000000 -0.00362526 -0.00184202 0.00394272
58 0.00139315 0.00000000 0.00351605 0.00416546 0.00399848
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00189550 0.00018197 0.00688531 0.00580333 -0.00041337
61 0.00047975 0.00005884 0.00001925 -0.00024097 -0.00998278
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00004272 0.00022722 0.00049720 0.00042936 0.00216334
64 0.00026699 0.00012899 0.00003237 -0.00003034 -0.00168692
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00004272 0.00022722 -0.00049720 -0.00042936 -0.00216334
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00026699 0.00012899 -0.00003237 0.00003034 0.00168692
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00047975 0.00005884 -0.00001925 0.00024097 0.00998278
71 0.49875014 -0.00000016 -0.70601424 0.49970564 0.01609265
72 -0.00102841 0.00000000 0.00024185 0.00075852 -0.41627292
73 0.00306354 -0.00000000 -0.00592016 0.00520752 0.00715542
74 -0.00183954 0.00000000 0.00780121 -0.02504978 0.09905381
75 -0.00092683 0.00082995 -0.00001230 0.00057460 0.12159724
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
77 0.00092683 0.00082995 0.00001230 -0.00057460 -0.12159724
78 0.00245707 -0.00116479 -0.00185521 0.00005714 -0.03332714
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 -0.00245707 -0.00116479 0.00185521 -0.00005714 0.03332714
81 0.00042736 -0.00010695 -0.00147778 0.00554822 -0.03875905
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 -0.00042736 -0.00010695 0.00147778 -0.00554822 0.03875905
84 0.00044957 -0.00006890 -0.00102681 0.00076535 -0.00590394
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
86 -0.00021764 0.00000000 0.00028362 -0.00017154 0.00414421
87 0.00038412 -0.00000000 -0.00103429 0.00096501 0.00381925
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.00044957 0.00006890 -0.00102681 0.00076535 -0.00590394
90 0.00189550 0.00018197 -0.00688531 0.00580333 -0.00041337
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3 -0.00000000 -3.19550021 4.83790159 -0.00446314 -3.96185566
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38 0.00000000 -3.19550021 0.00446314 4.83790158 3.96185567
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40 -4.70277557 1.61932027 1.42491981 0.55754725 1.00258998
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42 -4.70277556 -1.61932027 1.42388867 -0.56017538 -1.00258998
43 14.28975996 -6.62547197 -4.80556015 0.17323577 -3.72836346
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46 1.83388439 -0.94322794 -1.26406987 0.28686234 1.07746621
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48 1.83388438 0.94322794 -1.26459700 -0.28452955 -1.07746621
49 -0.14403019 -0.91214952 -0.19615044 1.60002368 1.66288277
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51 0.00000000 -0.29173314 0.00000942 0.01021308 -0.15534972
52 0.00000000 -1.25438875 0.00189594 2.05513416 1.78569120
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.14403020 -0.91214952 0.19910226 1.59965904 1.66288277
55 4.37223251 0.13260565 -2.61829932 -3.23042469 -4.38478674
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57 0.00000000 -2.01890608 0.00392064 4.24984206 7.02826739
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61 -3.29000586 1.16274039 0.57359316 -0.09535789 0.27272443
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63 -1.38074462 -0.23846495 0.62163765 -0.46093114 -0.14401533
64 -1.62800299 0.79876123 0.62105496 0.09189385 0.25502436
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66 -1.38074463 0.23846495 0.62248704 0.45978339 0.14401533
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68 -1.62800299 -0.79876123 0.62088435 -0.09303958 -0.25502436
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70 -3.29000586 -1.16274039 0.57376812 0.09429941 -0.27272443
71 -0.00000000 4.25375682 0.00746827 8.09536030 -8.08410292
72 -0.00000000 14.53697317 0.02563587 27.78845427 -27.97515754
73 0.00000000 -3.19550021 -0.00446314 -4.83790158 3.96185567
74 0.00000000 -3.75051405 -0.00653735 -7.08627629 12.66676361
75 4.70277557 -1.61932027 1.42491981 0.55754725 -1.00258998
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77 4.70277556 1.61932027 1.42388867 -0.56017538 1.00258998
78 -14.28975996 6.62547198 -4.80556015 0.17323577 3.72836346
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 -14.28975995 -6.62547198 -4.80587160 -0.16436887 -3.72836346
81 -1.83388439 0.94322794 -1.26406987 0.28686234 -1.07746621
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
83 -1.83388438 -0.94322794 -1.26459700 -0.28452955 1.07746621
84 -0.14403020 -0.91214952 0.19615044 -1.60002368 1.66288277
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
86 0.00000000 -0.29173314 -0.00000942 -0.01021308 -0.15534972
87 0.00000000 -1.25438875 -0.00189594 -2.05513416 1.78569120
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.14403020 -0.91214952 -0.19910226 -1.59965904 1.66288277
90 4.37223251 0.13260565 2.61829932 3.23042469 -4.38478674
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
92 0.00000000 -2.01890608 -0.00392064 -4.24984206 7.02826739
93 0.00000000 -1.26414633 -0.00147909 -1.60328337 1.24380104
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -4.37223250 0.13260565 -2.61233450 3.23525014 -4.38478674
96 3.29000586 -1.16274039 0.57359316 -0.09535789 -0.27272443
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
98 1.38074462 0.23846495 0.62163765 -0.46093114 0.14401533
99 1.62800299 -0.79876123 0.62105496 0.09189385 -0.25502436
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 1.38074463 -0.23846495 0.62248704 0.45978339 -0.14401533
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
103 1.62800299 0.79876123 0.62088435 -0.09303958 0.25502436
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
105 3.29000586 1.16274039 0.57376812 0.09429941 0.27272443
106 0.00000000 4.25375684 8.09536030 -0.00746827 8.08410291
107 0.00000000 14.53697324 27.78845427 -0.02563587 27.97515750
108 -0.00000000 -3.19550021 -4.83790159 0.00446314 -3.96185566
109 -0.00000000 -3.75051401 -7.08627629 0.00653735 -12.66676360
110 -4.70277555 -1.61932021 0.56017538 1.42388866 1.00258999
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112 4.70277555 -1.61932021 0.55754725 -1.42491980 1.00258999
113 14.28975994 6.62547179 0.16436885 -4.80587158 -3.72836348
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
115 -14.28975993 6.62547179 0.17323575 4.80556013 -3.72836348
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118 -1.83388438 0.94322789 0.28686233 1.26406987 1.07746621
119 0.14403019 -0.91214953 -1.59965904 0.19910226 -1.66288276
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
121 0.00000000 0.29173313 0.01021308 -0.00000942 -0.15534972
122 -0.00000000 -1.25438875 -2.05513416 0.00189594 -1.78569120
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.14403019 -0.91214953 -1.60002368 -0.19615044 -1.66288276
125 -4.37223250 0.13260568 3.23525014 2.61233449 4.38478674
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
127 0.00000000 2.01890610 4.24984205 -0.00392064 7.02826739
128 -0.00000000 -1.26414632 -1.60328337 0.00147909 -1.24380104
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 4.37223250 0.13260568 3.23042469 -2.61829932 4.38478674
131 -3.29000586 -1.16274035 -0.09429941 0.57376812 0.27272444
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
133 1.38074462 -0.23846494 0.45978339 -0.62248704 0.14401533
134 -1.62800298 -0.79876121 0.09303958 0.62088435 0.25502436
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -1.38074462 -0.23846494 0.46093114 0.62163765 0.14401533
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
138 1.62800298 -0.79876121 0.09189385 -0.62105496 0.25502436
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
140 3.29000586 -1.16274035 -0.09535789 -0.57359315 0.27272444
141 0.00000000 -0.47230623 0.28811779 -0.00026580 0.21707459
142 -0.00000000 -6.93873623 -11.16971100 0.01030447 -10.29495548
143 -0.00000000 -0.36556359 -0.67852704 0.00062597 -0.60075815
144 0.01501269 0.23162631 0.13934209 0.04914793 -0.07843240
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
146 -0.01501269 0.23162631 0.13925117 -0.04940494 -0.07843240
147 0.50652264 2.54885476 3.31351357 -0.39713710 2.45160943
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
149 -0.50652264 2.54885476 3.31424067 0.39102275 2.45160943
150 -0.11548862 -0.28924327 -0.10771336 0.02165455 0.03406067
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
152 0.00000000 -0.45342966 -0.38815531 0.00035809 -0.01784807
153 0.00000000 0.05188305 0.18599302 -0.00017159 -0.01625246
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.11548862 -0.28924327 -0.10775313 -0.02145577 0.03406067
156 -0.00000000 -0.47230622 -0.00026580 -0.28811779 -0.21707459
157 0.00000000 -6.93873628 0.01030447 11.16971103 10.29495550
158 0.00000000 -0.36556360 0.00062597 0.67852704 0.60075815
159 0.01501269 -0.23162631 0.04940494 0.13925117 -0.07843240
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
161 0.01501269 0.23162631 0.04914793 -0.13934209 0.07843240
162 0.50652265 -2.54885477 -0.39102275 3.31424068 2.45160943
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
164 0.50652264 2.54885477 -0.39713710 -3.31351357 -2.45160943
165 0.11548862 -0.28924327 -0.02145577 0.10775313 -0.03406067
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
167 0.00000000 0.45342966 -0.00035809 -0.38815531 -0.01784807
168 0.00000000 0.05188305 -0.00017159 -0.18599302 0.01625246
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.11548862 -0.28924327 0.02165455 0.10771336 -0.03406067
171 0.00000000 -0.47230623 -0.28811779 0.00026580 0.21707459
172 -0.00000000 -6.93873623 11.16971100 -0.01030447 -10.29495548
173 -0.00000000 -0.36556359 0.67852704 -0.00062597 -0.60075815
174 -0.01501269 -0.23162631 0.13934209 0.04914793 0.07843240
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 0.01501269 -0.23162631 0.13925117 -0.04940494 0.07843240
177 -0.50652264 -2.54885476 3.31351357 -0.39713710 -2.45160943
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
179 0.50652264 -2.54885476 3.31424067 0.39102275 -2.45160943
180 -0.11548862 -0.28924327 0.10771336 -0.02165455 0.03406067
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
182 0.00000000 -0.45342966 0.38815531 -0.00035809 -0.01784807
183 0.00000000 0.05188305 -0.18599302 0.00017159 -0.01625246
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.11548862 -0.28924327 0.10775313 0.02145577 0.03406067
186 -0.00000000 -0.47230622 0.00026580 0.28811779 -0.21707459
187 0.00000000 -6.93873628 -0.01030447 -11.16971103 10.29495550
188 0.00000000 -0.36556360 -0.00062597 -0.67852704 0.60075815
189 -0.01501269 0.23162631 0.04940494 0.13925117 0.07843240
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
191 -0.01501269 -0.23162631 0.04914793 -0.13934209 -0.07843240
192 -0.50652265 2.54885477 -0.39102275 3.31424068 -2.45160943
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194 -0.50652264 -2.54885477 -0.39713710 -3.31351357 2.45160943
195 0.11548862 -0.28924327 0.02145577 -0.10775313 -0.03406067
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 0.00000000 0.45342966 0.00035809 0.38815531 -0.01784807
198 -0.00000000 0.05188305 0.00017159 0.18599302 0.01625246
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.11548862 -0.28924327 -0.02165455 -0.10771336 -0.03406067
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49906875 -0.70641443 0.00000001 0.49980703 0.01797784
2 -0.00165478 0.00103421 0.00000000 -0.00018235 -0.40154035
3 0.00249679 -0.00482778 0.00000000 0.00395631 0.00610926
4 -0.00167417 0.00824398 -0.00000000 -0.02147366 0.09563989
5 0.00081570 0.00007569 -0.00084839 -0.00050586 -0.13199203
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00081570 0.00007569 0.00084839 -0.00050586 -0.13199203
8 -0.00225661 0.00133167 0.00115660 -0.00010556 0.04190318
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00225661 0.00133167 -0.00115660 -0.00010556 0.04190318
11 -0.00045765 0.00160954 0.00003847 -0.00460188 0.03820356
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162 0.50629306 -2.54788495 -0.39256558 3.31299323 2.45157970
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
164 0.50629306 2.54788495 -0.39559387 -3.31263299 -2.45157970
165 0.11535973 -0.28928061 -0.02151585 0.10779921 -0.03402692
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
167 0.00000000 0.45320782 -0.00017735 -0.38801928 -0.01784744
168 0.00000000 0.05169365 -0.00008494 -0.18583620 0.01627914
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.11535973 -0.28928061 0.02161439 0.10777950 -0.03402692
171 0.00000000 -0.47344369 -0.28717273 0.00013125 0.21682518
172 -0.00000000 -6.93541862 11.16566789 -0.00510335 -10.29474854
173 -0.00000000 -0.36506667 0.67809348 -0.00030993 -0.60067121
174 -0.01499281 -0.23171705 0.13939802 0.04919432 0.07840612
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
176 0.01499281 -0.23171705 0.13935300 -0.04932173 0.07840612
177 -0.50629305 -2.54788492 3.31263298 -0.39559387 -2.45157969
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
179 0.50629305 -2.54788492 3.31299321 0.39256558 -2.45157969
180 -0.11535973 -0.28928061 0.10777950 -0.02161439 0.03402692
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
182 0.00000000 -0.45320781 0.38801927 -0.00017735 -0.01784743
183 0.00000000 0.05169365 -0.18583621 0.00008494 -0.01627914
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.11535973 -0.28928061 0.10779921 0.02151585 0.03402692
186 -0.00000000 -0.47344368 0.00013125 0.28717272 -0.21682517
187 0.00000000 -6.93541871 -0.00510335 -11.16566793 10.29474858
188 0.00000000 -0.36506671 -0.00030993 -0.67809348 0.60067121
189 -0.01499280 0.23171706 0.04932173 0.13935300 0.07840611
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
191 -0.01499280 -0.23171706 0.04919432 -0.13939803 -0.07840611
192 -0.50629306 2.54788495 -0.39256558 3.31299323 -2.45157970
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
194 -0.50629306 -2.54788495 -0.39559387 -3.31263299 2.45157970
195 0.11535973 -0.28928061 0.02151585 -0.10779921 -0.03402692
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
197 0.00000000 0.45320782 0.00017735 0.38801928 -0.01784744
198 0.00000000 0.05169365 0.00008494 0.18583620 0.01627914
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.11535973 -0.28928061 -0.02161439 -0.10777950 -0.03402692
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.24648060
2 -11.24556100
3 -11.24556093
4 -11.24454770
5 -1.18965063
6 -0.89547854
7 -0.89547831
8 -0.71570365
9 -0.70574259
10 -0.56448759
11 -0.55029989
12 -0.51565764
13 -0.51565762
14 -0.28900053
15 -0.28900009
16 0.16097898
17 0.16940464
18 0.17380338
19 0.17380338
20 0.17997404
21 0.29591446
22 0.29709323
23 0.29709328
24 0.36624176
25 0.38163555
26 0.42579140
27 0.45949083
28 0.45949095
29 0.47048920
30 0.47048930
31 0.48751160
32 0.51108410
33 0.56080687
34 0.58177600
35 0.59448332
36 0.59448336
37 0.60538823
38 0.64532521
39 0.64532527
40 0.71879094
41 0.72513227
42 0.75949141
43 0.84689521
44 0.84689522
45 0.89125581
46 0.89125586
47 0.93580033
48 1.04566053
49 1.07168318
50 1.08547615
51 1.09786039
52 1.16343955
53 1.16343959
54 1.17152428
55 1.19756833
56 1.19756835
57 1.20223471
58 1.27410630
59 1.27410633
60 1.35076963
61 1.35274538
62 1.35274540
63 1.38039026
64 1.45858201
65 1.49845521
66 1.50581778
67 1.51742499
68 1.51742500
69 1.52890536
70 1.52890538
71 1.61121224
72 1.64627514
73 1.79965454
74 1.80286657
75 1.82749781
76 1.85959749
77 1.89377470
78 1.89377471
79 2.07942289
80 2.07942295
81 2.08723236
82 2.24364069
83 2.39491718
84 2.39491722
85 2.62755542
86 2.64489772
87 2.66264284
88 2.66367622
89 2.68390094
90 2.68390096
91 2.69521244
92 2.75168419
93 2.79886865
94 2.84585586
95 2.84585588
96 2.92765226
97 2.92765227
98 3.03797159
99 3.03797159
100 3.05268902
101 3.10597088
102 3.17779000
103 3.20507161
104 3.20820691
105 3.20820691
106 3.23095925
107 3.30131116
108 3.30131118
109 3.32052391
110 3.37343485
111 3.38697012
112 3.38697019
113 3.42063747
114 3.44303796
115 3.44303797
116 3.45804589
117 3.46017442
118 3.48276432
119 3.48276435
120 3.54710937
121 3.61017755
122 3.62025106
123 3.68242638
124 3.68242639
125 3.80467068
126 3.80789084
127 3.80789085
128 3.83836791
129 3.84022198
130 3.87808525
131 3.87808526
132 3.88102199
133 3.91275946
134 3.91275948
135 3.91973449
136 3.92643475
137 4.07664678
138 4.08107281
139 4.08107284
140 4.13735928
141 4.16454144
142 4.16454145
143 4.16783385
144 4.23950525
145 4.23950525
146 4.28138089
147 4.28567599
148 4.31406452
149 4.32924974
150 4.32924977
151 4.49960874
152 4.56382261
153 4.64918370
154 4.65867105
155 4.65867108
156 4.68914967
157 4.68914968
158 4.76752672
159 4.77482822
160 4.98216757
161 5.01401527
162 5.01401529
163 5.02290701
164 5.11929510
165 5.15396464
166 5.17339786
167 5.17339791
168 5.27284567
169 5.28887045
170 5.36336958
171 5.43812005
172 5.43812009
173 5.47293505
174 5.48268430
175 5.48268432
176 5.55865637
177 5.60529559
178 6.06653188
179 6.06653190
180 6.08164255
181 6.11852648
182 6.59651023
183 6.68703684
184 6.70418297
185 6.70418298
186 7.29318915
187 7.29318917
188 8.00699586
189 8.20726664
190 8.39600993
191 8.39600994
192 8.69090781
193 8.69090784
194 8.92015618
195 9.90183428
196 9.99245680
197 11.97868924
198 17.61160300
199 17.61160305
200 30.83265627
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23580091
2 -11.23484005
3 -11.23483966
4 -11.23396928
5 -1.14252841
6 -0.84187656
7 -0.84187624
8 -0.69314777
9 -0.68840149
10 -0.53350397
11 -0.50499990
12 -0.50499986
13 -0.38261819
14 0.09865530
15 0.09865564
16 0.16429113
17 0.17850349
18 0.17850351
19 0.18438844
20 0.30111613
21 0.30465230
22 0.30465236
23 0.30924674
24 0.37079078
25 0.41254118
26 0.43007925
27 0.49806560
28 0.49806566
29 0.50898810
30 0.51264403
31 0.51832642
32 0.51832662
33 0.59203315
34 0.61016599
35 0.61016601
36 0.61998484
37 0.63616339
38 0.65460606
39 0.65460615
40 0.72882554
41 0.76153917
42 0.82587552
43 0.85250011
44 0.85250012
45 0.91875986
46 0.91875988
47 0.95184650
48 1.06687319
49 1.08521427
50 1.10032015
51 1.10140678
52 1.17208786
53 1.17208788
54 1.18484826
55 1.21852465
56 1.23219800
57 1.23219803
58 1.28148668
59 1.28148672
60 1.35452906
61 1.37109822
62 1.37109828
63 1.38245778
64 1.48320669
65 1.50976984
66 1.51236306
67 1.53489118
68 1.53489130
69 1.54262841
70 1.54262847
71 1.62656802
72 1.67813031
73 1.80571141
74 1.80692805
75 1.83479352
76 1.90128115
77 1.90649218
78 1.90649218
79 2.09320900
80 2.12269973
81 2.12269992
82 2.26871724
83 2.40208983
84 2.40208984
85 2.63646273
86 2.65474151
87 2.69374744
88 2.69388636
89 2.69983399
90 2.69983411
91 2.73195712
92 2.76942726
93 2.81025771
94 2.85558319
95 2.85558325
96 2.95367150
97 2.95367152
98 3.05053734
99 3.05053737
100 3.07080412
101 3.10863304
102 3.18212976
103 3.22537241
104 3.22537242
105 3.22551471
106 3.25418603
107 3.32375178
108 3.32375182
109 3.34376404
110 3.39121365
111 3.40841340
112 3.40841358
113 3.44459044
114 3.46395255
115 3.46400890
116 3.46400897
117 3.49129135
118 3.49994067
119 3.49994076
120 3.55148738
121 3.62011026
122 3.64320130
123 3.68773768
124 3.68773777
125 3.80864029
126 3.81644374
127 3.81644375
128 3.84315806
129 3.86336041
130 3.88568884
131 3.89750663
132 3.89750665
133 3.91700612
134 3.91700616
135 3.93304412
136 3.94192458
137 4.08350027
138 4.08350036
139 4.09014702
140 4.13773745
141 4.16870898
142 4.17891006
143 4.17891014
144 4.24645152
145 4.24645153
146 4.28562563
147 4.29488636
148 4.31674288
149 4.33671452
150 4.33671455
151 4.50543715
152 4.58129986
153 4.65246949
154 4.65922033
155 4.65922033
156 4.70596325
157 4.70596328
158 4.76858674
159 4.77764348
160 4.99972789
161 5.02231462
162 5.02231463
163 5.03377789
164 5.12844129
165 5.15818170
166 5.17353316
167 5.17353317
168 5.27578920
169 5.29915882
170 5.37494226
171 5.44793392
172 5.44793402
173 5.48394720
174 5.48593739
175 5.48593743
176 5.56405605
177 5.60721186
178 6.07012313
179 6.07012314
180 6.09113402
181 6.12112255
182 6.59990506
183 6.68947584
184 6.71073800
185 6.71073803
186 7.29632891
187 7.29632900
188 8.01646993
189 8.21112439
190 8.40013051
191 8.40013052
192 8.70001024
193 8.70001043
194 8.92989628
195 9.90570612
196 9.99559482
197 11.98386319
198 17.61667379
199 17.61667391
200 30.83622172
Total CPU time for UHF = 275.560 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 8570.137 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.004305 | -0.117154 |
| 2 | 0.007333 | 0.199541 |
| 3 | 0.093082 | 2.532897 |
| 4 | 0.110518 | 3.007357 |
| 5 | 0.222224 | 6.047016 |
| 6 | 0.222224 | 6.047020 |
| 7 | 0.224067 | 6.097185 |
| 8 | 0.249529 | 6.790031 |
| 9 | 0.249529 | 6.790042 |
| 10 | 0.257948 | 7.019124 |
| 11 | 0.258622 | 7.037464 |
| 12 | 0.258999 | 7.047734 |
| 13 | 0.264813 | 7.205939 |
| 14 | 0.274826 | 7.478392 |
| 15 | 0.278910 | 7.589527 |
| 16 | 0.292122 | 7.949056 |
| 17 | 0.292123 | 7.949063 |
| 18 | 0.300104 | 8.166243 |
| 19 | 0.301919 | 8.215645 |
| 20 | 0.304619 | 8.289110 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -0.117154 eV f = 0.0000 <S**2> = 0.1128
-------------------------------------------------------------
10A -> 20B = -0.168974
10A -> 37B = 0.106668
14A -> 15B = 0.675152
14A -> 32B = 0.138916
15A -> 14B = -0.675194
15A -> 31B = -0.138924
-------------------------------------------------------------
Excitation n. 2: 0.199541 eV f = 0.0000 <S**2> = 2.0491
-------------------------------------------------------------
14A -> 15B = -0.691703
14A -> 32B = -0.132797
15A -> 14B = -0.691662
15A -> 31B = -0.132788
-------------------------------------------------------------
Excitation n. 3: 2.532897 eV f = 0.0000 <S**2> = 0.0388
-------------------------------------------------------------
14A -> 14B = 0.700227
15A -> 15B = 0.700227
-------------------------------------------------------------
Excitation n. 4: 3.007357 eV f = 0.0000 <S**2> = 0.0282
-------------------------------------------------------------
14A -> 14B = -0.702644
15A -> 15B = 0.702643
-------------------------------------------------------------
Excitation n. 5: 6.047016 eV f = 0.0000 <S**2> = 1.0247
-------------------------------------------------------------
10A -> 14B = -0.639439
10A -> 31B = -0.147878
15A -> 20B = -0.693048
15A -> 25B = 0.104492
15A -> 37B = 0.239432
-------------------------------------------------------------
Excitation n. 6: 6.047020 eV f = 0.0000 <S**2> = 1.0247
-------------------------------------------------------------
10A -> 15B = -0.639439
10A -> 32B = -0.147878
14A -> 20B = 0.693047
14A -> 25B = 0.104492
14A -> 37B = -0.239432
-------------------------------------------------------------
Excitation n. 7: 6.097185 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = -0.981129
13A -> 33B = 0.166856
-------------------------------------------------------------
Excitation n. 8: 6.790031 eV f = 0.0000 <S**2> = 1.0416
-------------------------------------------------------------
10A -> 17B = -0.134765
15A -> 16B = 0.870998
15A -> 19B = -0.402894
15A -> 29B = -0.111202
15A -> 30B = -0.127908
15A -> 33B = -0.121933
-------------------------------------------------------------
Excitation n. 9: 6.790042 eV f = 0.0000 <S**2> = 1.0416
-------------------------------------------------------------
10A -> 18B = 0.134765
14A -> 16B = -0.870997
14A -> 19B = -0.402896
14A -> 29B = 0.111201
14A -> 30B = -0.127909
14A -> 33B = 0.121933
-------------------------------------------------------------
Excitation n. 10: 7.019124 eV f = 0.0000 <S**2> = 1.0473
-------------------------------------------------------------
10A -> 16B = 0.147954
12A -> 14B = -0.151738
13A -> 15B = 0.151784
14A -> 18B = -0.658022
14A -> 22B = 0.125553
14A -> 34B = -0.103289
15A -> 17B = -0.658234
15A -> 21B = 0.125596
15A -> 35B = 0.103330
-------------------------------------------------------------
Excitation n. 11: 7.037464 eV f = 0.0000 <S**2> = 1.0448
-------------------------------------------------------------
8A -> 20B = 0.118275
12A -> 14B = -0.666785
12A -> 31B = -0.115323
13A -> 15B = 0.666677
13A -> 32B = 0.115305
14A -> 18B = 0.141148
15A -> 17B = 0.141404
-------------------------------------------------------------
Excitation n. 12: 7.047734 eV f = 0.0000 <S**2> = 1.0448
-------------------------------------------------------------
10A -> 19B = -0.126798
12A -> 14B = 0.195152
13A -> 15B = 0.195379
14A -> 18B = 0.639410
14A -> 22B = -0.135056
14A -> 34B = 0.125677
15A -> 17B = -0.639140
15A -> 21B = 0.134985
15A -> 35B = 0.125631
-------------------------------------------------------------
Excitation n. 13: 7.205939 eV f = 0.0000 <S**2> = 1.0583
-------------------------------------------------------------
9A -> 20B = -0.156718
12A -> 14B = 0.651069
12A -> 31B = 0.108103
13A -> 15B = 0.651100
13A -> 32B = 0.108108
14A -> 18B = -0.205585
15A -> 17B = 0.205574
-------------------------------------------------------------
Excitation n. 14: 7.478392 eV f = 0.0000 <S**2> = 1.0486
-------------------------------------------------------------
11A -> 20B = 0.116212
12A -> 15B = -0.267484
13A -> 14B = -0.267486
14A -> 17B = -0.546768
14A -> 21B = 0.295105
14A -> 35B = 0.100135
15A -> 18B = 0.546820
15A -> 22B = -0.295132
15A -> 34B = 0.100142
-------------------------------------------------------------
Excitation n. 15: 7.589527 eV f = 0.0000 <S**2> = 1.0251
-------------------------------------------------------------
14A -> 17B = 0.615975
14A -> 21B = -0.326813
15A -> 18B = 0.615931
15A -> 22B = -0.326789
-------------------------------------------------------------
Excitation n. 16: 7.949056 eV f = 0.0000 <S**2> = 1.0694
-------------------------------------------------------------
11A -> 14B = 0.908095
11A -> 31B = 0.169079
13A -> 20B = -0.172975
14A -> 19B = -0.242103
14A -> 23B = 0.118100
-------------------------------------------------------------
Excitation n. 17: 7.949063 eV f = 0.0000 <S**2> = 1.0694
-------------------------------------------------------------
11A -> 15B = 0.908091
11A -> 32B = 0.169079
12A -> 20B = -0.172975
15A -> 19B = 0.242115
15A -> 23B = 0.118101
-------------------------------------------------------------
Excitation n. 18: 8.166243 eV f = 0.0000 <S**2> = 1.0285
-------------------------------------------------------------
6A -> 14B = -0.120630
7A -> 15B = -0.120614
12A -> 15B = 0.681737
12A -> 32B = 0.109555
13A -> 14B = -0.681842
13A -> 31B = -0.109571
-------------------------------------------------------------
Excitation n. 19: 8.215645 eV f = 0.0000 <S**2> = 1.0728
-------------------------------------------------------------
11A -> 20B = 0.203332
11A -> 37B = -0.104135
12A -> 15B = -0.597924
13A -> 14B = -0.597803
14A -> 17B = 0.304790
15A -> 18B = -0.304793
-------------------------------------------------------------
Excitation n. 20: 8.289110 eV f = 0.0000 <S**2> = 1.0253
-------------------------------------------------------------
11A -> 15B = 0.237229
15A -> 16B = -0.433334
15A -> 19B = -0.827258
15A -> 23B = 0.179484
15A -> 30B = -0.147752
Thomas-Reiche-Kuhn sum rule = 0.000000
Total CPU time for CIS = 312.865 seconds
Total CPU time for QuAcK = 9513.537 seconds
Reference in New Issue Copy Permalink