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|
Q-Chem Developer Version!
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein,
Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji,
B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, A. F. Morrison, J. W. Mullinax, K. Nanda,
T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine,
F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn,
F. Rob, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma,
D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom,
A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal,
O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski,
A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh,
S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang,
Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer,
M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill,
D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw,
B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong,
D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov,
L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert,
A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.1.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Compilation information
-----------------------
SVN revision | 29783
SVN branch | trunk
Last SVN revision | 29781
Last SVN author | ilyak
Hostname | osmium
User | eric
System | Linux-4.19.8-arch1-1-ARCH
Processor | x86_64
Compiler | GNU
C compiler version | 8.2.1
CXX compiler version | 8.2.1
Fortran compiler version | 8.2.1
Configuration time | 2018-12-16 22:52:03
Q-Chem begins on Mon Dec 17 00:03:13 2018
Host: osmium
0
Scratch files written to /tmp/qchem/qchem40909//
Input Ideriv = 2
Curr. Ideriv = -1
Max. Ideriv = 2
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Divinylbenzene cation, single point, UB3LYP/STO-3G
$end
$rem
method = b3lyp
basis = sto-3g
unrestricted = true
scf_final_print = 2
print_general_basis = true
print_orbitals = true
molden_format = false
$end
$molecule
+1 2
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.3668132833 0.2787694006 -0.0000000000
2 C 0.4416487095 1.3230594681 -0.0000000000
3 C -0.9249184834 1.0442842137 -0.0000000000
4 C -1.3668132833 -0.2787694006 0.0000000000
5 C -0.4416487095 -1.3230594681 0.0000000000
6 C 0.9249184834 -1.0442842137 0.0000000000
7 H 0.7902216068 2.3660064222 -0.0000000000
8 H -1.6542028230 1.8673521173 -0.0000000000
9 H -0.7902216068 -2.3660064222 0.0000000000
10 H 1.6542028230 -1.8673521173 0.0000000000
11 C -2.8758607131 -0.5867808885 0.0000000000
12 C -3.8007881058 0.3632518344 -0.0000000000
13 H -3.1238341368 -1.6566831945 0.0000000000
14 H -4.8769418324 0.1439747559 -0.0000000000
15 H -3.5528146821 1.4331541504 -0.0000000000
16 C 2.8758607131 0.5867808885 -0.0000000000
17 C 3.8007881058 -0.3632518344 0.0000000000
18 H 3.1238341368 1.6566831945 -0.0000000000
19 H 4.8769418324 -0.1439747559 0.0000000000
20 H 3.5528146821 -1.4331541504 0.0000000000
----------------------------------------------------------------
Molecular Point Group C2h NOp = 4
Largest Abelian Subgroup C2h NOp = 4
Nuclear Repulsion Energy = 450.0061381957 hartrees
There are 35 alpha and 34 beta electrons
Requested basis set is STO-3G
Basis set in general basis input format:
-----------------------------------------------------------------------
$basis
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
C 0
S 3 1.000000
7.16168370E+01 1.54328970E-01
1.30450960E+01 5.35328140E-01
3.53051220E+00 4.44634540E-01
SP 3 1.000000
2.94124940E+00 -9.99672300E-02 1.55916270E-01
6.83483100E-01 3.99512830E-01 6.07683720E-01
2.22289900E-01 7.00115470E-01 3.91957390E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
H 0
S 3 1.000000
3.42525091E+00 1.54328970E-01
6.23913730E-01 5.35328140E-01
1.68855400E-01 4.44634540E-01
****
$end
-----------------------------------------------------------------------
There are 30 shells and 60 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-08 yielded 367 shell pairs
There are 1648 function pairs
Smallest overlap matrix eigenvalue = 1.71E-01
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000194 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 70.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
-----------------------------------------------------------------------
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
Using SG-1 standard quadrature grid
Inaccurate integrated density:
Number of electrons = 69
Numerical integral = 70.000719092486
Relative error = 1.4503175253 %
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-05
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -381.9238082575 6.93e-02
2 -382.0391592522 3.01e-03
3 -382.0387072939 3.19e-03
4 -382.0628893648 9.27e-04
5 -382.0650299732 2.25e-04
6 -382.0651978783 1.38e-04
7 -382.0652701082 4.67e-05
8 -382.0653012160 3.81e-05
9 -382.0653088186 5.64e-06 Convergence criterion met
---------------------------------------
Alpha HF Exchange Energy = -5.54158744985929
Beta HF Exchange Energy = -5.43615309344413
DFT Correlation Energy = -2.93469670069964
DFT Exchange Energy = -43.49249881067932
One-Electron (alpha) Energy = -705.16981741430061
One-Electron (beta) Energy = -689.36083527638391
Total Coulomb Energy = 619.86414171166621
SCF time: CPU 3.23s wall 3.00s
<S^2> = 0.769521616
SCF energy in the final basis set = -382.0653088186
Total energy in the final basis set = -382.0653088186
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.254 -10.254 -10.222 -10.222 -10.220 -10.220 -10.219 -10.219
1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Ag 4 Bu
-10.214 -10.214 -1.033 -0.965 -0.926 -0.906 -0.882 -0.785
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.764 -0.723 -0.707 -0.657 -0.637 -0.603 -0.600 -0.590
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.573 -0.558 -0.542 -0.540 -0.498 -0.497 -0.479 -0.475
13 Bu 14 Bu 1 Au 13 Ag 15 Bu 14 Ag 15 Ag 1 Bg
-0.422 -0.399 -0.377
2 Au 2 Bg 3 Bg
-- Virtual --
-0.167 -0.114 -0.090 -0.032 0.065 0.123 0.131 0.168
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.183 0.222 0.225 0.236 0.247 0.277 0.300 0.327
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.366 0.386 0.405 0.426 0.446 0.484 0.531 0.592
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.600
25 Bu
Beta MOs, Unrestricted
-- Occupied --
-10.251 -10.251 -10.222 -10.222 -10.220 -10.220 -10.220 -10.220
1 Bu 1 Ag 2 Bu 2 Ag 3 Ag 3 Bu 4 Bu 4 Ag
-10.210 -10.210 -1.026 -0.957 -0.918 -0.905 -0.870 -0.781
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.759 -0.719 -0.704 -0.654 -0.635 -0.601 -0.597 -0.587
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.572 -0.556 -0.538 -0.525 -0.496 -0.495 -0.478 -0.451
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.396 -0.393
2 Bg 2 Au
-- Virtual --
-0.310 -0.139 -0.105 -0.069 -0.010 0.082 0.126 0.134
3 Bg 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu
0.170 0.186 0.227 0.229 0.237 0.253 0.284 0.305
17 Bu 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag
0.333 0.370 0.388 0.408 0.430 0.448 0.488 0.536
21 Ag 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu
0.596 0.603
25 Ag 25 Bu
--------------------------------------------------------------
ALPHA MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -10.254 -10.254 -10.222 -10.222 -10.220 -10.220
1 C 1 s -0.70024 0.70027 -0.00861 0.00709 0.00609 0.00852
2 C 1 s -0.03157 0.03135 0.00760 -0.00514 -0.00578 -0.00681
3 C 1 px 0.00153 -0.00118 -0.00200 0.00099 0.00290 0.00343
4 C 1 py 0.00033 -0.00026 -0.00374 0.00478 -0.00377 -0.00264
5 C 1 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
6 C 2 s 0.00629 -0.00695 -0.09312 -0.10706 0.69416 0.69108
7 C 2 s 0.00747 -0.00680 -0.01106 -0.01126 0.03026 0.02984
8 C 2 px 0.00276 -0.00301 0.00437 0.00434 0.00017 0.00036
9 C 2 py -0.00355 0.00343 0.00126 0.00116 -0.00130 -0.00096
10 C 2 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
11 C 3 s -0.00676 -0.00748 0.69403 0.69203 0.09414 0.10751
12 C 3 s -0.00750 -0.00684 0.03214 0.03192 -0.00265 -0.00168
13 C 3 px 0.00116 0.00143 0.00150 0.00135 -0.00427 -0.00423
14 C 3 py 0.00435 0.00434 -0.00106 -0.00076 -0.00086 -0.00092
15 C 3 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
16 C 4 s 0.70024 0.70027 0.00861 0.00709 -0.00609 0.00852
17 C 4 s 0.03157 0.03135 -0.00760 -0.00514 0.00578 -0.00681
18 C 4 px 0.00153 0.00118 -0.00200 -0.00099 0.00290 -0.00343
19 C 4 py 0.00033 0.00026 -0.00374 -0.00478 -0.00377 0.00264
20 C 4 pz -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
21 C 5 s -0.00629 -0.00695 0.09312 -0.10706 -0.69416 0.69108
22 C 5 s -0.00747 -0.00680 0.01106 -0.01126 -0.03026 0.02984
23 C 5 px 0.00276 0.00301 0.00437 -0.00434 0.00017 -0.00036
24 C 5 py -0.00355 -0.00343 0.00126 -0.00116 -0.00130 0.00096
25 C 5 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
26 C 6 s 0.00676 -0.00748 -0.69403 0.69203 -0.09414 0.10751
27 C 6 s 0.00750 -0.00684 -0.03214 0.03192 0.00265 -0.00168
28 C 6 px 0.00116 -0.00143 0.00150 -0.00135 -0.00427 0.00423
29 C 6 py 0.00435 -0.00434 -0.00106 0.00076 -0.00086 0.00092
30 C 6 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
31 H 1 s -0.00022 0.00008 0.00101 0.00101 -0.00613 -0.00621
32 H 2 s 0.00024 0.00010 -0.00622 -0.00629 -0.00066 -0.00092
33 H 3 s 0.00022 0.00008 -0.00101 0.00101 0.00613 -0.00621
34 H 4 s -0.00024 0.00010 0.00622 -0.00629 0.00066 -0.00092
35 C 7 s -0.00972 -0.00988 -0.00207 -0.00512 0.00484 -0.04075
36 C 7 s -0.00551 -0.00559 0.00016 -0.00012 0.00003 -0.00166
37 C 7 px -0.00382 -0.00387 0.00008 -0.00004 -0.00005 0.00003
38 C 7 py -0.00085 -0.00086 0.00002 0.00006 -0.00004 -0.00009
39 C 7 pz -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
40 C 8 s -0.00011 -0.00010 -0.00241 -0.00219 0.00010 -0.00108
41 C 8 s 0.00029 0.00029 -0.00020 -0.00016 0.00000 0.00031
42 C 8 px 0.00019 0.00020 -0.00011 -0.00008 0.00000 0.00009
43 C 8 py 0.00005 0.00005 -0.00008 -0.00009 -0.00000 -0.00020
44 C 8 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
45 H 5 s 0.00016 0.00016 -0.00004 -0.00002 -0.00000 0.00029
46 H 6 s -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002
47 H 7 s -0.00014 -0.00013 0.00026 0.00026 0.00001 0.00001
48 C 9 s 0.00972 -0.00988 0.00207 -0.00512 -0.00484 -0.04075
49 C 9 s 0.00551 -0.00559 -0.00016 -0.00012 -0.00003 -0.00166
50 C 9 px -0.00382 0.00387 0.00008 0.00004 -0.00005 -0.00003
51 C 9 py -0.00085 0.00086 0.00002 -0.00006 -0.00004 0.00009
52 C 9 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
53 C 10 s 0.00011 -0.00010 0.00241 -0.00219 -0.00010 -0.00108
54 C 10 s -0.00029 0.00029 0.00020 -0.00016 -0.00000 0.00031
55 C 10 px 0.00019 -0.00020 -0.00011 0.00008 0.00000 -0.00009
56 C 10 py 0.00005 -0.00005 -0.00008 0.00009 -0.00000 0.00020
57 C 10 pz -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
58 H 8 s -0.00016 0.00016 0.00004 -0.00002 0.00000 0.00029
59 H 9 s 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002
60 H 10 s 0.00014 -0.00013 -0.00026 0.00026 -0.00001 0.00001
7 8 9 10 11 12
eigenvalues: -10.219 -10.219 -10.214 -10.214 -1.033 -0.965
1 C 1 s 0.01151 -0.01084 0.00047 -0.00045 -0.11252 -0.11222
2 C 1 s -0.00510 0.00473 0.00008 -0.00009 0.28632 0.29951
3 C 1 px -0.00372 0.00394 -0.00003 0.00003 -0.05637 0.01759
4 C 1 py -0.00076 0.00066 0.00003 -0.00004 -0.01377 -0.00875
5 C 1 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
6 C 2 s 0.03938 -0.00497 0.00186 -0.00057 -0.09656 -0.03866
7 C 2 s 0.00166 -0.00032 -0.00006 -0.00003 0.23794 0.09945
8 C 2 px 0.00016 -0.00004 -0.00001 0.00011 -0.01121 0.06663
9 C 2 py 0.00011 -0.00004 0.00004 -0.00001 -0.06653 -0.03364
10 C 2 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
11 C 3 s 0.01118 0.00124 0.00268 0.00244 -0.09839 0.05362
12 C 3 s 0.00022 0.00025 0.00001 0.00004 0.24311 -0.13853
13 C 3 px -0.00035 -0.00002 0.00014 0.00017 0.03406 0.04759
14 C 3 py 0.00002 0.00002 -0.00000 0.00000 -0.05761 0.05770
15 C 3 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
16 C 4 s 0.01151 0.01084 0.00047 0.00045 -0.11252 0.11222
17 C 4 s -0.00510 -0.00473 0.00008 0.00009 0.28632 -0.29951
18 C 4 px 0.00372 0.00394 0.00003 0.00003 0.05637 0.01759
19 C 4 py 0.00076 0.00066 -0.00003 -0.00004 0.01377 -0.00875
20 C 4 pz 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
21 C 5 s 0.03938 0.00497 0.00186 0.00057 -0.09656 0.03866
22 C 5 s 0.00166 0.00032 -0.00006 0.00003 0.23794 -0.09945
23 C 5 px -0.00016 -0.00004 0.00001 0.00011 0.01121 0.06663
24 C 5 py -0.00011 -0.00004 -0.00004 -0.00001 0.06653 -0.03364
25 C 5 pz 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
26 C 6 s 0.01118 -0.00124 0.00268 -0.00244 -0.09839 -0.05362
27 C 6 s 0.00022 -0.00025 0.00001 -0.00004 0.24311 0.13853
28 C 6 px 0.00035 -0.00002 -0.00014 0.00017 -0.03406 0.04759
29 C 6 py -0.00002 0.00002 0.00000 0.00000 0.05761 0.05770
30 C 6 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
31 H 1 s -0.00040 0.00007 -0.00003 0.00002 0.03574 0.02156
32 H 2 s -0.00025 -0.00015 0.00015 0.00015 0.03799 -0.03280
33 H 3 s -0.00040 -0.00007 -0.00003 -0.00002 0.03574 -0.02156
34 H 4 s -0.00025 0.00015 0.00015 -0.00015 0.03799 0.03280
35 C 7 s 0.69897 0.70016 0.02052 0.02049 -0.04035 0.10465
36 C 7 s 0.03082 0.03088 -0.00673 -0.00673 0.10225 -0.26972
37 C 7 px -0.00129 -0.00128 0.00322 0.00323 0.02511 -0.00805
38 C 7 py 0.00131 0.00131 -0.00335 -0.00335 0.01537 -0.04682
39 C 7 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
40 C 8 s -0.01979 -0.01965 0.70022 0.70022 -0.02074 0.07793
41 C 8 s -0.00846 -0.00846 0.03099 0.03099 0.05240 -0.20262
42 C 8 px -0.00329 -0.00329 0.00111 0.00111 0.01871 -0.05402
43 C 8 py 0.00337 0.00338 -0.00106 -0.00106 -0.01118 0.03984
44 C 8 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
45 H 5 s -0.00628 -0.00629 -0.00004 -0.00004 0.01705 -0.05134
46 H 6 s 0.00033 0.00033 -0.00629 -0.00629 0.00687 -0.03350
47 H 7 s 0.00032 0.00031 -0.00634 -0.00634 0.01052 -0.04170
48 C 9 s 0.69897 -0.70016 0.02052 -0.02049 -0.04035 -0.10465
49 C 9 s 0.03082 -0.03088 -0.00673 0.00673 0.10225 0.26972
50 C 9 px 0.00129 -0.00128 -0.00322 0.00323 -0.02511 -0.00805
51 C 9 py -0.00131 0.00131 0.00335 -0.00335 -0.01537 -0.04682
52 C 9 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
53 C 10 s -0.01979 0.01965 0.70022 -0.70022 -0.02074 -0.07793
54 C 10 s -0.00846 0.00846 0.03099 -0.03099 0.05240 0.20262
55 C 10 px 0.00329 -0.00329 -0.00111 0.00111 -0.01871 -0.05402
56 C 10 py -0.00337 0.00338 0.00106 -0.00106 0.01118 0.03984
57 C 10 pz -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
58 H 8 s -0.00628 0.00629 -0.00004 0.00004 0.01705 0.05134
59 H 9 s 0.00033 -0.00033 -0.00629 0.00629 0.00687 0.03350
60 H 10 s 0.00032 -0.00031 -0.00634 0.00634 0.01052 0.04170
13 14 15 16 17 18
eigenvalues: -0.926 -0.906 -0.882 -0.785 -0.764 -0.723
1 C 1 s 0.00517 0.02304 -0.09613 0.06361 0.06788 0.00605
2 C 1 s -0.01764 -0.06341 0.26634 -0.19098 -0.20519 -0.01345
3 C 1 px -0.09552 0.03649 -0.07072 -0.04545 -0.09135 0.14228
4 C 1 py -0.00575 -0.14047 -0.03314 -0.17816 0.17416 0.06075
5 C 1 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
6 C 2 s -0.04093 0.13724 -0.03213 0.02667 -0.11022 0.04530
7 C 2 s 0.10528 -0.36697 0.08678 -0.07720 0.32248 -0.13832
8 C 2 px -0.03018 0.04589 0.09056 -0.18323 -0.01000 0.00927
9 C 2 py -0.02175 0.02149 -0.04009 0.02303 0.06184 0.01365
10 C 2 pz -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
11 C 3 s -0.03234 0.11584 0.07706 -0.09822 0.03587 -0.02437
12 C 3 s 0.08328 -0.31091 -0.20941 0.28241 -0.10561 0.07445
13 C 3 px 0.04891 -0.07113 0.03486 -0.00830 0.17939 -0.07579
14 C 3 py -0.00434 -0.02759 0.06408 0.04454 0.11924 -0.03915
15 C 3 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
16 C 4 s 0.00517 -0.02304 0.09613 0.06361 0.06788 -0.00605
17 C 4 s -0.01764 0.06341 -0.26634 -0.19098 -0.20519 0.01345
18 C 4 px 0.09552 0.03649 -0.07072 0.04545 0.09135 0.14228
19 C 4 py 0.00575 -0.14047 -0.03314 0.17816 -0.17416 0.06075
20 C 4 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
21 C 5 s -0.04093 -0.13724 0.03213 0.02667 -0.11022 -0.04530
22 C 5 s 0.10528 0.36697 -0.08678 -0.07720 0.32248 0.13832
23 C 5 px 0.03018 0.04589 0.09056 0.18323 0.01000 0.00927
24 C 5 py 0.02175 0.02149 -0.04009 -0.02303 -0.06184 0.01365
25 C 5 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
26 C 6 s -0.03234 -0.11584 -0.07706 -0.09822 0.03587 0.02437
27 C 6 s 0.08328 0.31091 0.20941 0.28241 -0.10561 -0.07445
28 C 6 px -0.04891 -0.07113 0.03486 0.00830 -0.17939 -0.07579
29 C 6 py 0.00434 -0.02759 0.06408 -0.04454 -0.11924 -0.03915
30 C 6 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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32 H 2 s 0.00701 -0.07545 -0.04555 0.11666 -0.04697 0.04887
33 H 3 s 0.01726 0.08542 -0.01983 -0.04215 0.13410 0.03540
34 H 4 s 0.00701 0.07545 0.04555 0.11666 -0.04697 -0.04887
35 C 7 s 0.12091 -0.00029 -0.06735 0.04870 0.01386 0.10109
36 C 7 s -0.31509 0.00254 0.17659 -0.14862 -0.04488 -0.31395
37 C 7 px 0.05808 0.02124 -0.11555 -0.10163 -0.10565 -0.05184
38 C 7 py -0.06604 -0.02269 0.05288 0.08224 -0.01497 0.11841
39 C 7 pz -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
40 C 8 s 0.12261 0.01563 -0.11261 -0.06368 -0.05771 -0.08490
41 C 8 s -0.32543 -0.04136 0.30699 0.18647 0.17381 0.26756
42 C 8 px -0.06525 -0.00819 0.03443 -0.01724 -0.04855 -0.08101
43 C 8 py 0.05883 -0.00050 -0.04778 0.03536 -0.00858 0.13073
44 C 8 pz 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
45 H 5 s -0.06458 0.00808 0.03985 -0.07360 0.00791 -0.16171
46 H 6 s -0.06261 -0.00797 0.07093 0.06056 0.07474 0.11494
47 H 7 s -0.06815 -0.01421 0.06607 0.07924 0.04059 0.15415
48 C 9 s 0.12091 0.00029 0.06735 0.04870 0.01386 -0.10109
49 C 9 s -0.31509 -0.00254 -0.17659 -0.14862 -0.04488 0.31395
50 C 9 px -0.05808 0.02124 -0.11555 0.10163 0.10565 -0.05184
51 C 9 py 0.06604 -0.02269 0.05288 -0.08224 0.01497 0.11841
52 C 9 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
53 C 10 s 0.12261 -0.01563 0.11261 -0.06368 -0.05771 0.08490
54 C 10 s -0.32543 0.04136 -0.30699 0.18647 0.17381 -0.26756
55 C 10 px 0.06525 -0.00819 0.03443 0.01724 0.04855 -0.08101
56 C 10 py -0.05883 -0.00050 -0.04778 -0.03536 0.00858 0.13073
57 C 10 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
58 H 8 s -0.06458 -0.00808 -0.03985 -0.07360 0.00791 0.16171
59 H 9 s -0.06261 0.00797 -0.07093 0.06056 0.07474 -0.11494
60 H 10 s -0.06815 0.01421 -0.06607 0.07924 0.04059 -0.15415
19 20 21 22 23 24
eigenvalues: -0.707 -0.657 -0.637 -0.603 -0.600 -0.590
1 C 1 s 0.04469 -0.03455 -0.00747 -0.04689 0.05345 0.01512
2 C 1 s -0.13201 0.11675 0.02840 0.16026 -0.18944 -0.05135
3 C 1 px 0.16429 0.11732 0.14271 -0.14550 -0.06150 -0.00426
4 C 1 py -0.00281 0.06621 -0.19678 -0.15921 -0.16966 -0.00613
5 C 1 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
6 C 2 s -0.01836 -0.01658 0.00901 0.02559 -0.04853 -0.02452
7 C 2 s 0.06442 0.06313 -0.02955 -0.09056 0.17009 0.08305
8 C 2 px -0.08227 0.14936 -0.23171 -0.06418 -0.05432 -0.05349
9 C 2 py 0.18912 0.12566 0.04572 -0.08084 0.23487 -0.00149
10 C 2 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
11 C 3 s -0.05194 0.01795 -0.03043 -0.01349 0.05614 0.02155
12 C 3 s 0.16877 -0.04859 0.09972 0.05450 -0.19319 -0.07896
13 C 3 px -0.04141 -0.14701 0.16350 -0.08773 0.14055 0.11216
14 C 3 py 0.19794 0.07801 0.12210 0.29322 0.02113 -0.02517
15 C 3 pz 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
16 C 4 s 0.04469 -0.03455 0.00747 0.04689 -0.05345 0.01512
17 C 4 s -0.13201 0.11675 -0.02840 -0.16026 0.18944 -0.05135
18 C 4 px -0.16429 -0.11732 0.14271 -0.14550 -0.06150 0.00426
19 C 4 py 0.00281 -0.06621 -0.19678 -0.15921 -0.16966 0.00613
20 C 4 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
21 C 5 s -0.01836 -0.01658 -0.00901 -0.02559 0.04853 -0.02452
22 C 5 s 0.06442 0.06313 0.02955 0.09056 -0.17009 0.08305
23 C 5 px 0.08227 -0.14936 -0.23171 -0.06418 -0.05432 0.05349
24 C 5 py -0.18912 -0.12566 0.04572 -0.08084 0.23487 0.00149
25 C 5 pz -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
26 C 6 s -0.05194 0.01795 0.03043 0.01349 -0.05614 0.02155
27 C 6 s 0.16877 -0.04859 -0.09972 -0.05450 0.19319 -0.07896
28 C 6 px 0.04141 0.14701 0.16350 -0.08773 0.14055 -0.11216
29 C 6 py -0.19794 -0.07801 0.12210 0.29322 0.02113 0.02517
30 C 6 pz -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
31 H 1 s 0.10632 0.11776 -0.03525 -0.10787 0.22443 0.01688
32 H 2 s 0.15095 0.09056 0.02367 0.24499 -0.12765 -0.09401
33 H 3 s 0.10632 0.11776 0.03525 0.10787 -0.22443 0.01688
34 H 4 s 0.15095 0.09056 -0.02367 -0.24499 0.12765 -0.09401
35 C 7 s -0.06000 0.05271 0.01378 -0.00675 0.00642 -0.01718
36 C 7 s 0.18594 -0.16686 -0.03934 0.02481 -0.01280 0.04106
37 C 7 px 0.02919 0.17666 -0.07297 0.10983 0.19158 -0.05441
38 C 7 py -0.06636 0.09982 -0.19750 -0.00591 0.03668 0.29312
39 C 7 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
40 C 8 s 0.05898 -0.02314 -0.01966 0.00943 -0.01088 0.00084
41 C 8 s -0.18846 0.08582 0.07356 -0.02683 0.04688 -0.02159
42 C 8 px 0.07695 -0.00182 -0.20933 0.10365 0.00528 0.34080
43 C 8 py -0.07104 0.22340 -0.03365 0.16380 0.18356 -0.05182
44 C 8 pz 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
45 H 5 s 0.10152 -0.14239 0.11918 0.00729 -0.07165 -0.17610
46 H 6 s -0.09479 0.00731 0.15510 -0.10114 -0.01012 -0.23209
47 H 7 s -0.08397 0.17500 -0.02393 0.14206 0.12834 -0.00391
48 C 9 s -0.06000 0.05271 -0.01378 0.00675 -0.00642 -0.01718
49 C 9 s 0.18594 -0.16686 0.03934 -0.02481 0.01280 0.04106
50 C 9 px -0.02919 -0.17666 -0.07297 0.10983 0.19158 0.05441
51 C 9 py 0.06636 -0.09982 -0.19750 -0.00591 0.03668 -0.29312
52 C 9 pz -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
53 C 10 s 0.05898 -0.02314 0.01966 -0.00943 0.01088 0.00084
54 C 10 s -0.18846 0.08582 -0.07356 0.02683 -0.04688 -0.02159
55 C 10 px -0.07695 0.00182 -0.20933 0.10365 0.00528 -0.34080
56 C 10 py 0.07104 -0.22340 -0.03365 0.16380 0.18356 0.05182
57 C 10 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
58 H 8 s 0.10152 -0.14239 -0.11918 -0.00729 0.07165 -0.17610
59 H 9 s -0.09479 0.00731 -0.15510 0.10114 0.01012 -0.23209
60 H 10 s -0.08397 0.17500 0.02393 -0.14206 -0.12834 -0.00391
25 26 27 28 29 30
eigenvalues: -0.573 -0.558 -0.542 -0.540 -0.498 -0.497
1 C 1 s 0.00110 -0.00681 -0.00000 0.02450 -0.01580 -0.00154
2 C 1 s -0.00677 0.02626 0.00000 -0.08782 0.06919 -0.00051
3 C 1 px -0.14862 0.11898 0.00000 0.01077 0.25193 -0.17258
4 C 1 py 0.06825 -0.12414 -0.00000 0.10186 0.07457 0.25959
5 C 1 pz -0.00000 -0.00000 0.36033 -0.00000 -0.00000 0.00000
6 C 2 s -0.02595 0.01021 0.00000 0.00534 0.00728 -0.00008
7 C 2 s 0.08021 -0.03924 -0.00000 -0.02915 -0.02351 -0.00760
8 C 2 px -0.10167 -0.23034 -0.00000 -0.14946 0.01156 0.18955
9 C 2 py -0.31417 -0.02559 -0.00000 -0.15711 0.05538 -0.23374
10 C 2 pz -0.00000 -0.00000 0.28789 0.00000 -0.00000 0.00000
11 C 3 s -0.00610 -0.01165 -0.00000 -0.00274 -0.01103 0.00205
12 C 3 s 0.01504 0.03638 0.00000 0.00770 0.03705 0.00506
13 C 3 px 0.19536 0.21956 0.00000 0.16247 0.03522 -0.16937
14 C 3 py -0.16344 0.03609 -0.00000 0.07565 -0.12564 0.22816
15 C 3 pz -0.00000 -0.00000 0.29348 0.00000 0.00000 0.00000
16 C 4 s -0.00110 0.00681 0.00000 0.02450 0.01580 -0.00154
17 C 4 s 0.00677 -0.02626 -0.00000 -0.08782 -0.06919 -0.00051
18 C 4 px -0.14862 0.11898 -0.00000 -0.01077 0.25193 0.17258
19 C 4 py 0.06825 -0.12414 0.00000 -0.10186 0.07457 -0.25959
20 C 4 pz -0.00000 -0.00000 0.36033 0.00000 0.00000 0.00000
21 C 5 s 0.02595 -0.01021 -0.00000 0.00534 -0.00728 -0.00008
22 C 5 s -0.08021 0.03924 0.00000 -0.02915 0.02351 -0.00760
23 C 5 px -0.10167 -0.23034 -0.00000 0.14946 0.01156 -0.18955
24 C 5 py -0.31417 -0.02559 -0.00000 0.15711 0.05538 0.23374
25 C 5 pz -0.00000 -0.00000 0.28789 0.00000 -0.00000 0.00000
26 C 6 s 0.00610 0.01165 0.00000 -0.00274 0.01103 0.00205
27 C 6 s -0.01504 -0.03638 -0.00000 0.00770 -0.03705 0.00506
28 C 6 px 0.19536 0.21956 0.00000 -0.16247 0.03522 0.16937
29 C 6 py -0.16344 0.03609 0.00000 -0.07565 -0.12564 -0.22816
30 C 6 pz -0.00000 -0.00000 0.29348 -0.00000 -0.00000 0.00000
31 H 1 s -0.21808 -0.08643 -0.00000 -0.16772 0.02509 -0.16536
32 H 2 s -0.18302 -0.07626 -0.00000 0.00128 -0.04907 0.28615
33 H 3 s 0.21808 0.08643 0.00000 -0.16772 -0.02509 -0.16536
34 H 4 s 0.18302 0.07626 -0.00000 0.00128 0.04907 0.28615
35 C 7 s 0.00444 0.00106 0.00000 -0.02449 -0.00451 0.00972
36 C 7 s -0.00570 -0.02366 -0.00000 0.09880 0.01633 -0.04682
37 C 7 px 0.14876 -0.13401 0.00000 0.10004 -0.17222 -0.14048
38 C 7 py -0.04440 0.25112 0.00000 -0.16616 -0.19451 0.03945
39 C 7 pz -0.00000 -0.00000 0.14625 0.00000 0.00000 0.00000
40 C 8 s -0.00473 -0.01443 -0.00000 0.00886 0.00232 -0.00396
41 C 8 s 0.02737 0.03269 0.00000 -0.02110 -0.00920 0.00644
42 C 8 px -0.05850 0.24717 0.00000 0.10932 0.19922 0.07823
43 C 8 py 0.15562 -0.13068 -0.00000 0.29028 0.20213 -0.10628
44 C 8 pz -0.00000 -0.00000 0.08391 0.00000 0.00000 0.00000
45 H 5 s 0.01389 -0.17246 -0.00000 0.15993 0.23323 -0.03731
46 H 6 s 0.03019 -0.14875 -0.00000 -0.14620 -0.22503 -0.04792
47 H 7 s 0.09463 -0.05832 -0.00000 0.24731 0.23097 -0.03211
48 C 9 s -0.00444 -0.00106 0.00000 -0.02449 0.00451 0.00972
49 C 9 s 0.00570 0.02366 0.00000 0.09880 -0.01633 -0.04682
50 C 9 px 0.14876 -0.13401 -0.00000 -0.10004 -0.17222 0.14048
51 C 9 py -0.04440 0.25112 0.00000 0.16616 -0.19451 -0.03945
52 C 9 pz -0.00000 -0.00000 0.14625 -0.00000 -0.00000 0.00000
53 C 10 s 0.00473 0.01443 0.00000 0.00886 -0.00232 -0.00396
54 C 10 s -0.02737 -0.03269 -0.00000 -0.02110 0.00920 0.00644
55 C 10 px -0.05850 0.24717 0.00000 -0.10932 0.19922 -0.07823
56 C 10 py 0.15562 -0.13068 -0.00000 -0.29028 0.20213 0.10628
57 C 10 pz -0.00000 -0.00000 0.08391 -0.00000 -0.00000 0.00000
58 H 8 s -0.01389 0.17246 0.00000 0.15993 -0.23323 -0.03731
59 H 9 s -0.03019 0.14875 0.00000 -0.14620 0.22503 -0.04792
60 H 10 s -0.09463 0.05832 -0.00000 0.24731 -0.23097 -0.03211
31 32 33 34 35 36
eigenvalues: -0.479 -0.475 -0.422 -0.399 -0.377 -0.167
1 C 1 s 0.01398 -0.00000 -0.00000 0.00000 -0.00000 0.00000
2 C 1 s -0.06906 0.00000 0.00000 -0.00000 0.00000 0.00000
3 C 1 px -0.23729 -0.00000 -0.00000 -0.00000 0.00000 0.00000
4 C 1 py -0.16116 0.00000 0.00000 0.00000 0.00000 0.00000
5 C 1 pz -0.00000 -0.38450 -0.02702 0.01492 -0.37488 -0.46732
6 C 2 s 0.00268 -0.00000 0.00000 -0.00000 0.00000 0.00000
7 C 2 s -0.00334 0.00000 -0.00000 0.00000 -0.00000 -0.00000
8 C 2 px 0.18719 -0.00000 0.00000 -0.00000 -0.00000 0.00000
9 C 2 py 0.11524 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
10 C 2 pz 0.00000 -0.13513 -0.15418 0.46276 -0.19146 0.24865
11 C 3 s 0.00223 0.00000 -0.00000 0.00000 -0.00000 -0.00000
12 C 3 s -0.00916 -0.00000 0.00000 -0.00000 0.00000 0.00000
13 C 3 px -0.18298 0.00000 -0.00000 0.00000 0.00000 -0.00000
14 C 3 py -0.17927 0.00000 0.00000 0.00000 0.00000 0.00000
15 C 3 pz 0.00000 0.15403 -0.15069 0.45777 0.20522 0.31422
16 C 4 s 0.01398 -0.00000 0.00000 -0.00000 0.00000 -0.00000
17 C 4 s -0.06906 0.00000 -0.00000 0.00000 -0.00000 0.00000
18 C 4 px 0.23729 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
19 C 4 py 0.16116 -0.00000 0.00000 0.00000 -0.00000 0.00000
20 C 4 pz 0.00000 0.38450 -0.02702 -0.01492 0.37488 -0.46732
21 C 5 s 0.00268 0.00000 -0.00000 0.00000 -0.00000 -0.00000
22 C 5 s -0.00334 -0.00000 0.00000 -0.00000 0.00000 0.00000
23 C 5 px -0.18719 0.00000 -0.00000 0.00000 0.00000 -0.00000
24 C 5 py -0.11524 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
25 C 5 pz 0.00000 0.13513 -0.15418 -0.46276 0.19146 0.24865
26 C 6 s 0.00223 -0.00000 0.00000 0.00000 -0.00000 0.00000
27 C 6 s -0.00916 0.00000 -0.00000 0.00000 0.00000 0.00000
28 C 6 px 0.18298 -0.00000 0.00000 -0.00000 -0.00000 0.00000
29 C 6 py 0.17927 0.00000 0.00000 0.00000 -0.00000 0.00000
30 C 6 pz -0.00000 -0.15403 -0.15069 -0.45777 -0.20522 0.31422
31 H 1 s 0.18813 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
32 H 2 s 0.01403 0.00000 0.00000 0.00000 0.00000 -0.00000
33 H 3 s 0.18813 -0.00000 0.00000 -0.00000 -0.00000 0.00000
34 H 4 s 0.01403 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
35 C 7 s 0.01375 -0.00000 0.00000 -0.00000 -0.00000 0.00000
36 C 7 s -0.05710 0.00000 -0.00000 -0.00000 0.00000 -0.00000
37 C 7 px -0.23550 0.00000 -0.00000 0.00000 0.00000 -0.00000
38 C 7 py -0.14655 0.00000 -0.00000 0.00000 -0.00000 -0.00000
39 C 7 pz 0.00000 0.33647 0.40036 -0.00818 -0.24680 -0.25356
40 C 8 s 0.00040 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
41 C 8 s -0.00591 0.00000 0.00000 0.00000 -0.00000 0.00000
42 C 8 px 0.14731 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
43 C 8 py 0.08948 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
44 C 8 pz 0.00000 0.26545 0.44679 0.00337 -0.41502 0.40530
45 H 5 s 0.18933 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
46 H 6 s -0.16427 0.00000 -0.00000 0.00000 -0.00000 -0.00000
47 H 7 s 0.14227 -0.00000 0.00000 -0.00000 0.00000 0.00000
48 C 9 s 0.01375 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
49 C 9 s -0.05710 0.00000 0.00000 0.00000 0.00000 0.00000
50 C 9 px 0.23550 -0.00000 0.00000 -0.00000 -0.00000 0.00000
51 C 9 py 0.14655 -0.00000 0.00000 0.00000 -0.00000 0.00000
52 C 9 pz -0.00000 -0.33647 0.40036 0.00818 0.24680 -0.25356
53 C 10 s 0.00040 -0.00000 0.00000 0.00000 -0.00000 -0.00000
54 C 10 s -0.00591 0.00000 -0.00000 -0.00000 -0.00000 0.00000
55 C 10 px -0.14731 -0.00000 -0.00000 -0.00000 0.00000 0.00000
56 C 10 py -0.08948 0.00000 -0.00000 -0.00000 -0.00000 0.00000
57 C 10 pz -0.00000 -0.26545 0.44679 -0.00337 0.41502 0.40530
58 H 8 s 0.18933 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
59 H 9 s -0.16427 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
60 H 10 s 0.14227 0.00000 0.00000 0.00000 -0.00000 0.00000
37 38 39 40
eigenvalues: -0.114 -0.090 -0.032 0.065
1 C 1 s 0.00000 0.00000 -0.00000 0.00000
2 C 1 s -0.00000 -0.00000 0.00000 -0.00000
3 C 1 px 0.00000 0.00000 0.00000 0.00000
4 C 1 py 0.00000 -0.00000 -0.00000 -0.00000
5 C 1 pz -0.03486 -0.02254 0.45827 0.53091
6 C 2 s -0.00000 -0.00000 0.00000 -0.00000
7 C 2 s 0.00000 0.00000 -0.00000 0.00000
8 C 2 px 0.00000 -0.00000 0.00000 0.00000
9 C 2 py -0.00000 -0.00000 -0.00000 -0.00000
10 C 2 pz 0.58994 0.22216 -0.16899 -0.48697
11 C 3 s -0.00000 -0.00000 -0.00000 0.00000
12 C 3 s -0.00000 0.00000 0.00000 -0.00000
13 C 3 px 0.00000 -0.00000 -0.00000 0.00000
14 C 3 py 0.00000 -0.00000 0.00000 -0.00000
15 C 3 pz -0.54793 -0.21175 -0.19319 0.48516
16 C 4 s 0.00000 0.00000 -0.00000 0.00000
17 C 4 s -0.00000 -0.00000 0.00000 -0.00000
18 C 4 px 0.00000 -0.00000 -0.00000 0.00000
19 C 4 py 0.00000 -0.00000 -0.00000 0.00000
20 C 4 pz -0.03486 0.02254 0.45827 -0.53091
21 C 5 s 0.00000 -0.00000 -0.00000 -0.00000
22 C 5 s -0.00000 0.00000 -0.00000 0.00000
23 C 5 px 0.00000 -0.00000 -0.00000 -0.00000
24 C 5 py -0.00000 -0.00000 -0.00000 0.00000
25 C 5 pz 0.58994 -0.22216 -0.16899 0.48697
26 C 6 s 0.00000 0.00000 0.00000 0.00000
27 C 6 s -0.00000 0.00000 0.00000 -0.00000
28 C 6 px -0.00000 -0.00000 -0.00000 0.00000
29 C 6 py 0.00000 0.00000 0.00000 0.00000
30 C 6 pz -0.54793 0.21175 -0.19319 -0.48516
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32 H 2 s 0.00000 -0.00000 -0.00000 0.00000
33 H 3 s 0.00000 -0.00000 0.00000 0.00000
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36 C 7 s 0.00000 -0.00000 -0.00000 0.00000
37 C 7 px 0.00000 -0.00000 -0.00000 0.00000
38 C 7 py -0.00000 -0.00000 -0.00000 0.00000
39 C 7 pz -0.00189 0.54938 -0.54818 0.26573
40 C 8 s 0.00000 0.00000 -0.00000 0.00000
41 C 8 s -0.00000 -0.00000 0.00000 -0.00000
42 C 8 px -0.00000 0.00000 -0.00000 0.00000
43 C 8 py 0.00000 -0.00000 -0.00000 0.00000
44 C 8 pz 0.02019 -0.51764 0.40046 -0.14501
45 H 5 s -0.00000 0.00000 0.00000 0.00000
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47 H 7 s 0.00000 0.00000 -0.00000 0.00000
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49 C 9 s -0.00000 0.00000 0.00000 0.00000
50 C 9 px 0.00000 -0.00000 0.00000 0.00000
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53 C 10 s -0.00000 -0.00000 -0.00000 -0.00000
54 C 10 s 0.00000 0.00000 0.00000 0.00000
55 C 10 px -0.00000 0.00000 0.00000 0.00000
56 C 10 py 0.00000 0.00000 0.00000 0.00000
57 C 10 pz 0.02019 0.51764 0.40046 0.14501
58 H 8 s -0.00000 -0.00000 -0.00000 -0.00000
59 H 9 s -0.00000 -0.00000 -0.00000 -0.00000
60 H 10 s 0.00000 0.00000 0.00000 0.00000
BETA MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -10.251 -10.251 -10.222 -10.222 -10.220 -10.220
1 C 1 s -0.70028 0.70031 -0.00952 0.00736 0.01035 0.01143
2 C 1 s -0.03126 0.03105 0.00766 -0.00492 -0.00363 -0.00450
3 C 1 px 0.00151 -0.00116 -0.00206 0.00093 -0.00432 -0.00404
4 C 1 py 0.00033 -0.00026 -0.00365 0.00483 -0.00022 -0.00052
5 C 1 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
6 C 2 s 0.00699 -0.00763 -0.10704 -0.12360 -0.09735 -0.01996
7 C 2 s 0.00743 -0.00675 -0.01164 -0.01196 -0.00425 -0.00076
8 C 2 px 0.00272 -0.00298 0.00436 0.00432 0.00008 0.00002
9 C 2 py -0.00351 0.00339 0.00128 0.00118 0.00030 0.00009
10 C 2 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
11 C 3 s -0.00748 -0.00815 0.69200 0.68924 -0.01003 -0.00588
12 C 3 s -0.00747 -0.00679 0.03211 0.03188 0.00055 -0.00020
13 C 3 px 0.00113 0.00141 0.00159 0.00146 0.00049 0.00017
14 C 3 py 0.00430 0.00429 -0.00103 -0.00073 0.00021 0.00001
15 C 3 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
16 C 4 s 0.70028 0.70031 0.00952 0.00736 0.01035 -0.01143
17 C 4 s 0.03126 0.03105 -0.00766 -0.00492 -0.00363 0.00450
18 C 4 px 0.00151 0.00116 -0.00206 -0.00093 0.00432 -0.00404
19 C 4 py 0.00033 0.00026 -0.00365 -0.00483 0.00022 -0.00052
20 C 4 pz -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
21 C 5 s -0.00699 -0.00763 0.10704 -0.12360 -0.09735 0.01996
22 C 5 s -0.00743 -0.00675 0.01164 -0.01196 -0.00425 0.00076
23 C 5 px 0.00272 0.00298 0.00436 -0.00432 -0.00008 0.00002
24 C 5 py -0.00351 -0.00339 0.00128 -0.00118 -0.00030 0.00009
25 C 5 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
26 C 6 s 0.00748 -0.00815 -0.69200 0.68924 -0.01003 0.00588
27 C 6 s 0.00747 -0.00679 -0.03211 0.03188 0.00055 0.00020
28 C 6 px 0.00113 -0.00141 0.00159 -0.00146 -0.00049 0.00017
29 C 6 py 0.00430 -0.00429 -0.00103 0.00073 -0.00021 0.00001
30 C 6 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
31 H 1 s -0.00023 0.00009 0.00113 0.00116 0.00083 0.00015
32 H 2 s 0.00025 0.00011 -0.00619 -0.00625 -0.00007 0.00018
33 H 3 s 0.00023 0.00009 -0.00113 0.00116 0.00083 -0.00015
34 H 4 s -0.00025 0.00011 0.00619 -0.00625 -0.00007 -0.00018
35 C 7 s -0.01053 -0.01073 -0.00289 -0.00762 0.69351 -0.70006
36 C 7 s -0.00548 -0.00556 0.00012 -0.00024 0.03048 -0.03080
37 C 7 px -0.00377 -0.00382 0.00008 -0.00003 -0.00123 0.00123
38 C 7 py -0.00084 -0.00085 0.00001 0.00005 0.00126 -0.00127
39 C 7 pz -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
40 C 8 s -0.00005 -0.00005 -0.00154 -0.00137 -0.01022 0.01048
41 C 8 s 0.00030 0.00030 -0.00015 -0.00009 -0.00797 0.00806
42 C 8 px 0.00020 0.00020 -0.00010 -0.00007 -0.00323 0.00328
43 C 8 py 0.00005 0.00005 -0.00009 -0.00010 0.00334 -0.00337
44 C 8 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
45 H 5 s 0.00016 0.00017 -0.00003 -0.00000 -0.00622 0.00629
46 H 6 s -0.00003 -0.00003 -0.00002 -0.00002 0.00024 -0.00024
47 H 7 s -0.00014 -0.00013 0.00025 0.00025 0.00023 -0.00023
48 C 9 s 0.01053 -0.01073 0.00289 -0.00762 0.69351 0.70006
49 C 9 s 0.00548 -0.00556 -0.00012 -0.00024 0.03048 0.03080
50 C 9 px -0.00377 0.00382 0.00008 0.00003 0.00123 0.00123
51 C 9 py -0.00084 0.00085 0.00001 -0.00005 -0.00126 -0.00127
52 C 9 pz -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
53 C 10 s 0.00005 -0.00005 0.00154 -0.00137 -0.01022 -0.01048
54 C 10 s -0.00030 0.00030 0.00015 -0.00009 -0.00797 -0.00806
55 C 10 px 0.00020 -0.00020 -0.00010 0.00007 0.00323 0.00328
56 C 10 py 0.00005 -0.00005 -0.00009 0.00010 -0.00334 -0.00337
57 C 10 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
58 H 8 s -0.00016 0.00017 0.00003 -0.00000 -0.00622 -0.00629
59 H 9 s 0.00003 -0.00003 0.00002 -0.00002 0.00024 0.00024
60 H 10 s 0.00014 -0.00013 -0.00025 0.00025 0.00023 0.00023
7 8 9 10 11 12
eigenvalues: -10.220 -10.220 -10.210 -10.210 -1.026 -0.957
1 C 1 s 0.00690 -0.01168 -0.00027 -0.00025 -0.10993 0.11030
2 C 1 s -0.00577 0.00777 -0.00015 -0.00016 0.27581 -0.29101
3 C 1 px 0.00271 -0.00265 -0.00002 -0.00002 -0.05580 -0.02122
4 C 1 py -0.00386 0.00263 -0.00004 -0.00004 -0.01340 0.00808
5 C 1 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
6 C 2 s 0.69188 -0.68254 -0.00101 -0.00030 -0.09811 0.03833
7 C 2 s 0.02999 -0.02927 0.00009 -0.00001 0.24368 -0.09969
8 C 2 px 0.00026 -0.00048 0.00002 0.00010 -0.01340 -0.06740
9 C 2 py -0.00127 0.00088 -0.00003 -0.00001 -0.06703 0.03310
10 C 2 pz -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
11 C 3 s 0.10792 -0.12432 -0.00173 0.00159 -0.09944 -0.05347
12 C 3 s -0.00201 0.00084 0.00002 0.00000 0.24698 0.13918
13 C 3 px -0.00423 0.00417 -0.00015 0.00017 0.03638 -0.04821
14 C 3 py -0.00088 0.00091 0.00000 0.00000 -0.05693 -0.05715
15 C 3 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
16 C 4 s -0.00690 -0.01168 -0.00027 0.00025 -0.10993 -0.11030
17 C 4 s 0.00577 0.00777 -0.00015 0.00016 0.27581 0.29101
18 C 4 px 0.00271 0.00265 0.00002 -0.00002 0.05580 -0.02122
19 C 4 py -0.00386 -0.00263 0.00004 -0.00004 0.01340 0.00808
20 C 4 pz -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
21 C 5 s -0.69188 -0.68254 -0.00101 0.00030 -0.09811 -0.03833
22 C 5 s -0.02999 -0.02927 0.00009 0.00001 0.24368 0.09969
23 C 5 px 0.00026 0.00048 -0.00002 0.00010 0.01340 -0.06740
24 C 5 py -0.00127 -0.00088 0.00003 -0.00001 0.06703 0.03310
25 C 5 pz -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
26 C 6 s -0.10792 -0.12432 -0.00173 -0.00159 -0.09944 0.05347
27 C 6 s 0.00201 0.00084 0.00002 -0.00000 0.24698 -0.13918
28 C 6 px -0.00423 -0.00417 0.00015 0.00017 -0.03638 -0.04821
29 C 6 py -0.00088 -0.00091 -0.00000 0.00000 0.05693 -0.05715
30 C 6 pz 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
31 H 1 s -0.00610 0.00614 0.00002 0.00001 0.03711 -0.02221
32 H 2 s -0.00078 0.00110 -0.00015 0.00015 0.03931 0.03396
33 H 3 s 0.00610 0.00614 0.00002 -0.00001 0.03711 0.02221
34 H 4 s 0.00078 0.00110 -0.00015 -0.00015 0.03931 -0.03396
35 C 7 s -0.02052 -0.09743 -0.01132 0.01132 -0.04056 -0.10758
36 C 7 s -0.00108 -0.00441 0.00703 -0.00703 0.10462 0.28155
37 C 7 px -0.00000 0.00021 -0.00318 0.00318 0.02601 0.01040
38 C 7 py -0.00008 -0.00015 0.00330 -0.00330 0.01519 0.04651
39 C 7 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
40 C 8 s 0.00036 0.00272 -0.70051 0.70051 -0.01985 -0.07555
41 C 8 s 0.00029 0.00126 -0.03067 0.03067 0.04903 0.19229
42 C 8 px 0.00012 0.00056 -0.00113 0.00113 0.01853 0.05465
43 C 8 py -0.00012 -0.00046 0.00108 -0.00108 -0.01098 -0.04020
44 C 8 pz 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
45 H 5 s 0.00022 0.00095 -0.00004 0.00004 0.01747 0.05423
46 H 6 s -0.00001 -0.00002 0.00620 -0.00620 0.00685 0.03394
47 H 7 s 0.00001 -0.00006 0.00625 -0.00625 0.01067 0.04254
48 C 9 s 0.02052 -0.09743 -0.01132 -0.01132 -0.04056 0.10758
49 C 9 s 0.00108 -0.00441 0.00703 0.00703 0.10462 -0.28155
50 C 9 px -0.00000 -0.00021 0.00318 0.00318 -0.02601 0.01040
51 C 9 py -0.00008 0.00015 -0.00330 -0.00330 -0.01519 0.04651
52 C 9 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
53 C 10 s -0.00036 0.00272 -0.70051 -0.70051 -0.01985 0.07555
54 C 10 s -0.00029 0.00126 -0.03067 -0.03067 0.04903 -0.19229
55 C 10 px 0.00012 -0.00056 0.00113 0.00113 -0.01853 0.05465
56 C 10 py -0.00012 0.00046 -0.00108 -0.00108 0.01098 -0.04020
57 C 10 pz -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
58 H 8 s -0.00022 0.00095 -0.00004 -0.00004 0.01747 -0.05423
59 H 9 s 0.00001 -0.00002 0.00620 0.00620 0.00685 -0.03394
60 H 10 s -0.00001 -0.00006 0.00625 0.00625 0.01067 -0.04254
13 14 15 16 17 18
eigenvalues: -0.918 -0.905 -0.870 -0.781 -0.759 -0.719
1 C 1 s 0.00834 0.01875 -0.09616 0.05887 0.07233 0.00566
2 C 1 s -0.02638 -0.05073 0.26358 -0.17432 -0.21578 -0.01189
3 C 1 px -0.09933 0.03313 -0.07417 -0.03580 -0.08738 0.13719
4 C 1 py -0.00637 -0.13894 -0.02693 -0.18577 0.16057 0.06232
5 C 1 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
6 C 2 s -0.04184 0.13615 -0.03933 0.03492 -0.10662 0.04543
7 C 2 s 0.10819 -0.36478 0.10769 -0.10129 0.31244 -0.13907
8 C 2 px -0.03383 0.05110 0.09193 -0.18234 -0.02237 0.01207
9 C 2 py -0.02139 0.01921 -0.04137 0.02099 0.06987 0.01211
10 C 2 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
11 C 3 s -0.03295 0.11858 0.07355 -0.09865 0.03086 -0.02426
12 C 3 s 0.08507 -0.31779 -0.20152 0.28340 -0.09130 0.07421
13 C 3 px 0.05237 -0.07126 0.03960 -0.02146 0.17693 -0.07968
14 C 3 py -0.00251 -0.02616 0.06598 0.04023 0.12601 -0.03850
15 C 3 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
16 C 4 s 0.00834 -0.01875 0.09616 0.05887 0.07233 -0.00566
17 C 4 s -0.02638 0.05073 -0.26358 -0.17432 -0.21578 0.01189
18 C 4 px 0.09933 0.03313 -0.07417 0.03580 0.08738 0.13719
19 C 4 py 0.00637 -0.13894 -0.02693 0.18577 -0.16057 0.06232
20 C 4 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
21 C 5 s -0.04184 -0.13615 0.03933 0.03492 -0.10662 -0.04543
22 C 5 s 0.10819 0.36478 -0.10769 -0.10129 0.31244 0.13907
23 C 5 px 0.03383 0.05110 0.09193 0.18234 0.02237 0.01207
24 C 5 py 0.02139 0.01921 -0.04137 -0.02099 -0.06987 0.01211
25 C 5 pz 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
26 C 6 s -0.03295 -0.11858 -0.07355 -0.09865 0.03086 0.02426
27 C 6 s 0.08507 0.31779 0.20152 0.28340 -0.09130 -0.07421
28 C 6 px -0.05237 -0.07126 0.03960 0.02146 -0.17693 -0.07968
29 C 6 py 0.00251 -0.02616 0.06598 -0.04023 -0.12601 -0.03850
30 C 6 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
31 H 1 s 0.01793 -0.08552 0.02580 -0.05143 0.13392 -0.03624
32 H 2 s 0.00729 -0.07764 -0.04499 0.12137 -0.03917 0.05171
33 H 3 s 0.01793 0.08552 -0.02580 -0.05143 0.13392 0.03624
34 H 4 s 0.00729 0.07764 0.04499 0.12137 -0.03917 -0.05171
35 C 7 s 0.12460 -0.00295 -0.06917 0.04470 0.01340 0.09760
36 C 7 s -0.32940 0.00945 0.18397 -0.13767 -0.04451 -0.30452
37 C 7 px 0.05377 0.01684 -0.11872 -0.09931 -0.11610 -0.05666
38 C 7 py -0.06449 -0.02063 0.05305 0.08682 -0.00944 0.12536
39 C 7 pz -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
40 C 8 s 0.11709 0.01075 -0.10985 -0.06230 -0.06241 -0.08669
41 C 8 s -0.30434 -0.02760 0.29412 0.17853 0.18401 0.26757
42 C 8 px -0.06598 -0.00667 0.03478 -0.01187 -0.04704 -0.07482
43 C 8 py 0.05920 -0.00229 -0.04881 0.03343 -0.00898 0.12584
44 C 8 pz 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
45 H 5 s -0.06872 0.00955 0.04258 -0.07274 0.00698 -0.16182
46 H 6 s -0.06239 -0.00532 0.07343 0.05981 0.08185 0.11875
47 H 7 s -0.06813 -0.01177 0.06788 0.08122 0.04787 0.16021
48 C 9 s 0.12460 0.00295 0.06917 0.04470 0.01340 -0.09760
49 C 9 s -0.32940 -0.00945 -0.18397 -0.13767 -0.04451 0.30452
50 C 9 px -0.05377 0.01684 -0.11872 0.09931 0.11610 -0.05666
51 C 9 py 0.06449 -0.02063 0.05305 -0.08682 0.00944 0.12536
52 C 9 pz 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
53 C 10 s 0.11709 -0.01075 0.10985 -0.06230 -0.06241 0.08669
54 C 10 s -0.30434 0.02760 -0.29412 0.17853 0.18401 -0.26757
55 C 10 px 0.06598 -0.00667 0.03478 0.01187 0.04704 -0.07482
56 C 10 py -0.05920 -0.00229 -0.04881 -0.03343 0.00898 0.12584
57 C 10 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
58 H 8 s -0.06872 -0.00955 -0.04258 -0.07274 0.00698 0.16182
59 H 9 s -0.06239 0.00532 -0.07343 0.05981 0.08185 -0.11875
60 H 10 s -0.06813 0.01177 -0.06788 0.08122 0.04787 -0.16021
19 20 21 22 23 24
eigenvalues: -0.704 -0.654 -0.635 -0.601 -0.597 -0.587
1 C 1 s 0.04302 -0.03570 -0.00838 -0.05277 0.04846 0.01545
2 C 1 s -0.12465 0.11881 0.03147 0.17843 -0.17013 -0.05148
3 C 1 px 0.16539 0.11214 0.14377 -0.13867 -0.06952 -0.00080
4 C 1 py -0.00365 0.06568 -0.19223 -0.14030 -0.18757 -0.00808
5 C 1 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
6 C 2 s -0.01626 -0.01688 0.01081 0.02939 -0.04370 -0.02443
7 C 2 s 0.05777 0.06408 -0.03557 -0.10348 0.15303 0.08282
8 C 2 px -0.07912 0.15393 -0.23227 -0.05269 -0.06367 -0.05698
9 C 2 py 0.19227 0.12215 0.04075 -0.10143 0.23290 0.00165
10 C 2 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
11 C 3 s -0.05119 0.01933 -0.03092 -0.01710 0.05397 0.02136
12 C 3 s 0.16606 -0.05306 0.10116 0.06640 -0.18440 -0.07835
13 C 3 px -0.04775 -0.14697 0.16158 -0.10395 0.12944 0.11444
14 C 3 py 0.19928 0.07204 0.12122 0.29369 0.05383 -0.02480
15 C 3 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
16 C 4 s 0.04302 -0.03570 0.00838 0.05277 -0.04846 0.01545
17 C 4 s -0.12465 0.11881 -0.03147 -0.17843 0.17013 -0.05148
18 C 4 px -0.16539 -0.11214 0.14377 -0.13867 -0.06952 0.00080
19 C 4 py 0.00365 -0.06568 -0.19223 -0.14030 -0.18757 0.00808
20 C 4 pz 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
21 C 5 s -0.01626 -0.01688 -0.01081 -0.02939 0.04370 -0.02443
22 C 5 s 0.05777 0.06408 0.03557 0.10348 -0.15303 0.08282
23 C 5 px 0.07912 -0.15393 -0.23227 -0.05269 -0.06367 0.05698
24 C 5 py -0.19227 -0.12215 0.04075 -0.10143 0.23290 -0.00165
25 C 5 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
26 C 6 s -0.05119 0.01933 0.03092 0.01710 -0.05397 0.02136
27 C 6 s 0.16606 -0.05306 -0.10116 -0.06640 0.18440 -0.07835
28 C 6 px 0.04775 0.14697 0.16158 -0.10395 0.12944 -0.11444
29 C 6 py -0.19928 -0.07204 0.12122 0.29369 0.05383 0.02480
30 C 6 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
31 H 1 s 0.10675 0.11785 -0.04145 -0.12630 0.21523 0.01816
32 H 2 s 0.15432 0.08707 0.02517 0.25946 -0.09994 -0.09668
33 H 3 s 0.10675 0.11785 0.04145 0.12630 -0.21523 0.01816
34 H 4 s 0.15432 0.08707 -0.02517 -0.25946 0.09994 -0.09668
35 C 7 s -0.05689 0.05316 0.01472 -0.00756 0.00617 -0.01858
36 C 7 s 0.17674 -0.16838 -0.04308 0.02645 -0.01119 0.04626
37 C 7 px 0.03662 0.17611 -0.07735 0.08991 0.20089 -0.05581
38 C 7 py -0.06845 0.10607 -0.19857 -0.01053 0.03544 0.29596
39 C 7 pz -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
40 C 8 s 0.06059 -0.02416 -0.02064 0.01110 -0.01029 0.00079
41 C 8 s -0.18940 0.08744 0.07545 -0.03292 0.04465 -0.02156
42 C 8 px 0.07349 -0.00073 -0.20622 0.10136 0.01205 0.33395
43 C 8 py -0.06450 0.21827 -0.03159 0.14061 0.19355 -0.05726
44 C 8 pz -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
45 H 5 s 0.09871 -0.14730 0.11997 0.01497 -0.07141 -0.17663
46 H 6 s -0.09888 0.00889 0.15902 -0.10243 -0.01707 -0.23357
47 H 7 s -0.08557 0.17806 -0.02096 0.12837 0.14287 -0.00936
48 C 9 s -0.05689 0.05316 -0.01472 0.00756 -0.00617 -0.01858
49 C 9 s 0.17674 -0.16838 0.04308 -0.02645 0.01119 0.04626
50 C 9 px -0.03662 -0.17611 -0.07735 0.08991 0.20089 0.05581
51 C 9 py 0.06845 -0.10607 -0.19857 -0.01053 0.03544 -0.29596
52 C 9 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
53 C 10 s 0.06059 -0.02416 0.02064 -0.01110 0.01029 0.00079
54 C 10 s -0.18940 0.08744 -0.07545 0.03292 -0.04465 -0.02156
55 C 10 px -0.07349 0.00073 -0.20622 0.10136 0.01205 -0.33395
56 C 10 py 0.06450 -0.21827 -0.03159 0.14061 0.19355 0.05726
57 C 10 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
58 H 8 s 0.09871 -0.14730 -0.11997 -0.01497 0.07141 -0.17663
59 H 9 s -0.09888 0.00889 -0.15902 0.10243 0.01707 -0.23357
60 H 10 s -0.08557 0.17806 0.02096 -0.12837 -0.14287 -0.00936
25 26 27 28 29 30
eigenvalues: -0.572 -0.556 -0.538 -0.525 -0.496 -0.495
1 C 1 s 0.00052 -0.00705 0.02461 -0.00000 -0.01523 -0.00112
2 C 1 s -0.00483 0.02693 -0.08686 0.00000 0.06661 -0.00272
3 C 1 px -0.14181 0.12447 0.01291 -0.00000 0.24926 -0.17766
4 C 1 py 0.05504 -0.12955 0.10303 0.00000 0.07315 0.25476
5 C 1 pz -0.00000 0.00000 -0.00000 -0.33419 -0.00000 0.00000
6 C 2 s -0.02572 0.01252 0.00481 0.00000 0.00727 -0.00119
7 C 2 s 0.07953 -0.04666 -0.02726 -0.00000 -0.02347 -0.00325
8 C 2 px -0.11798 -0.22313 -0.15038 0.00000 0.00967 0.19570
9 C 2 py -0.31365 -0.00323 -0.15548 -0.00000 0.05508 -0.23178
10 C 2 pz -0.00000 0.00000 0.00000 -0.30256 -0.00000 0.00000
11 C 3 s -0.00618 -0.01064 -0.00188 -0.00000 -0.01102 0.00298
12 C 3 s 0.01528 0.03339 0.00451 0.00000 0.03690 0.00142
13 C 3 px 0.21025 0.20337 0.16419 -0.00000 0.03661 -0.17129
14 C 3 py -0.15625 0.05201 0.07868 0.00000 -0.12594 0.22335
15 C 3 pz 0.00000 0.00000 0.00000 -0.30355 0.00000 0.00000
16 C 4 s -0.00052 0.00705 0.02461 0.00000 0.01523 -0.00112
17 C 4 s 0.00483 -0.02693 -0.08686 -0.00000 -0.06661 -0.00272
18 C 4 px -0.14181 0.12447 -0.01291 0.00000 0.24926 0.17766
19 C 4 py 0.05504 -0.12955 -0.10303 -0.00000 0.07315 -0.25476
20 C 4 pz 0.00000 0.00000 0.00000 -0.33419 0.00000 0.00000
21 C 5 s 0.02572 -0.01252 0.00481 -0.00000 -0.00727 -0.00119
22 C 5 s -0.07953 0.04666 -0.02726 0.00000 0.02347 -0.00325
23 C 5 px -0.11798 -0.22313 0.15038 -0.00000 0.00967 -0.19570
24 C 5 py -0.31365 -0.00323 0.15548 0.00000 0.05508 0.23178
25 C 5 pz -0.00000 0.00000 -0.00000 -0.30256 -0.00000 0.00000
26 C 6 s 0.00618 0.01064 -0.00188 0.00000 0.01102 0.00298
27 C 6 s -0.01528 -0.03339 0.00451 -0.00000 -0.03690 0.00142
28 C 6 px 0.21025 0.20337 -0.16419 0.00000 0.03661 0.17129
29 C 6 py -0.15625 0.05201 -0.07868 -0.00000 -0.12594 -0.22335
30 C 6 pz -0.00000 0.00000 -0.00000 -0.30355 -0.00000 0.00000
31 H 1 s -0.22212 -0.07179 -0.16746 -0.00000 0.02475 -0.15997
32 H 2 s -0.18661 -0.06095 0.00095 0.00000 -0.05005 0.28554
33 H 3 s 0.22212 0.07179 -0.16746 -0.00000 -0.02475 -0.15997
34 H 4 s 0.18661 0.06095 0.00095 0.00000 0.05005 0.28554
35 C 7 s 0.00486 -0.00044 -0.02352 0.00000 -0.00381 0.00952
36 C 7 s -0.00836 -0.01889 0.09512 -0.00000 0.01278 -0.04659
37 C 7 px 0.14471 -0.14562 0.10276 -0.00000 -0.17474 -0.14931
38 C 7 py -0.02302 0.25720 -0.16248 0.00000 -0.19092 0.03758
39 C 7 pz 0.00000 0.00000 0.00000 -0.15898 0.00000 0.00000
40 C 8 s -0.00585 -0.01448 0.00876 0.00000 0.00201 -0.00414
41 C 8 s 0.02968 0.03114 -0.02031 -0.00000 -0.00812 0.00658
42 C 8 px -0.03727 0.24639 0.10996 0.00000 0.20017 0.08376
43 C 8 py 0.14921 -0.14290 0.28729 -0.00000 0.19878 -0.10388
44 C 8 pz 0.00000 0.00000 0.00000 -0.07767 0.00000 0.00000
45 H 5 s -0.00211 -0.17416 0.15485 -0.00000 0.22971 -0.03278
46 H 6 s 0.01769 -0.15071 -0.15056 -0.00000 -0.23144 -0.05470
47 H 7 s 0.09650 -0.06774 0.25195 -0.00000 0.23512 -0.02932
48 C 9 s -0.00486 0.00044 -0.02352 0.00000 0.00381 0.00952
49 C 9 s 0.00836 0.01889 0.09512 -0.00000 -0.01278 -0.04659
50 C 9 px 0.14471 -0.14562 -0.10276 0.00000 -0.17474 0.14931
51 C 9 py -0.02302 0.25720 0.16248 0.00000 -0.19092 -0.03758
52 C 9 pz -0.00000 0.00000 -0.00000 -0.15898 -0.00000 0.00000
53 C 10 s 0.00585 0.01448 0.00876 -0.00000 -0.00201 -0.00414
54 C 10 s -0.02968 -0.03114 -0.02031 0.00000 0.00812 0.00658
55 C 10 px -0.03727 0.24639 -0.10996 -0.00000 0.20017 -0.08376
56 C 10 py 0.14921 -0.14290 -0.28729 0.00000 0.19878 0.10388
57 C 10 pz -0.00000 0.00000 -0.00000 -0.07767 -0.00000 0.00000
58 H 8 s 0.00211 0.17416 0.15485 -0.00000 -0.22971 -0.03278
59 H 9 s -0.01769 0.15071 -0.15056 -0.00000 0.23144 -0.05470
60 H 10 s -0.09650 0.06774 0.25195 -0.00000 -0.23512 -0.02932
31 32 33 34 35 36
eigenvalues: -0.478 -0.451 -0.396 -0.393 -0.310 -0.139
1 C 1 s 0.01376 -0.00000 -0.00000 0.00000 0.00000 -0.00000
2 C 1 s -0.06758 0.00000 0.00000 -0.00000 -0.00000 0.00000
3 C 1 px -0.22978 -0.00000 -0.00000 0.00000 0.00000 -0.00000
4 C 1 py -0.16719 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
5 C 1 pz -0.00000 0.35782 -0.01492 -0.00682 0.37818 -0.47154
6 C 2 s 0.00281 0.00000 0.00000 0.00000 -0.00000 0.00000
7 C 2 s -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00000
8 C 2 px 0.17963 0.00000 0.00000 0.00000 0.00000 -0.00000
9 C 2 py 0.12008 0.00000 0.00000 -0.00000 0.00000 0.00000
10 C 2 pz 0.00000 0.13194 -0.46730 0.17829 0.21207 0.21034
11 C 3 s 0.00178 -0.00000 -0.00000 -0.00000 0.00000 0.00000
12 C 3 s -0.00795 0.00000 0.00000 0.00000 -0.00000 -0.00000
13 C 3 px -0.17630 -0.00000 -0.00000 0.00000 0.00000 -0.00000
14 C 3 py -0.18618 -0.00000 -0.00000 -0.00000 0.00000 0.00000
15 C 3 pz 0.00000 -0.14394 -0.45309 0.16962 -0.23834 0.30142
16 C 4 s 0.01376 0.00000 0.00000 0.00000 -0.00000 -0.00000
17 C 4 s -0.06758 -0.00000 -0.00000 -0.00000 0.00000 0.00000
18 C 4 px 0.22978 0.00000 0.00000 0.00000 0.00000 -0.00000
19 C 4 py 0.16719 0.00000 -0.00000 0.00000 0.00000 0.00000
20 C 4 pz 0.00000 -0.35782 0.01492 -0.00682 -0.37818 -0.47154
21 C 5 s 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
22 C 5 s -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00000
23 C 5 px -0.17963 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
24 C 5 py -0.12008 -0.00000 -0.00000 0.00000 0.00000 -0.00000
25 C 5 pz -0.00000 -0.13194 0.46730 0.17829 -0.21207 0.21034
26 C 6 s 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00000
27 C 6 s -0.00795 -0.00000 -0.00000 0.00000 0.00000 -0.00000
28 C 6 px 0.17630 0.00000 0.00000 0.00000 0.00000 -0.00000
29 C 6 py 0.18618 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
30 C 6 pz -0.00000 0.14394 0.45309 0.16962 0.23834 0.30142
31 H 1 s 0.19132 0.00000 0.00000 -0.00000 -0.00000 0.00000
32 H 2 s 0.00542 -0.00000 -0.00000 0.00000 0.00000 -0.00000
33 H 3 s 0.19132 0.00000 0.00000 -0.00000 -0.00000 0.00000
34 H 4 s 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00000
35 C 7 s 0.01358 0.00000 0.00000 0.00000 -0.00000 -0.00000
36 C 7 s -0.05713 -0.00000 -0.00000 0.00000 0.00000 -0.00000
37 C 7 px -0.23423 -0.00000 -0.00000 -0.00000 0.00000 0.00000
38 C 7 py -0.14635 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
39 C 7 pz 0.00000 -0.38155 0.00176 -0.44737 0.26410 -0.21430
40 C 8 s 0.00041 0.00000 0.00000 0.00000 -0.00000 -0.00000
41 C 8 s -0.00579 -0.00000 -0.00000 -0.00000 0.00000 0.00000
42 C 8 px 0.14652 0.00000 0.00000 -0.00000 0.00000 -0.00000
43 C 8 py 0.09155 0.00000 0.00000 0.00000 -0.00000 -0.00000
44 C 8 pz 0.00000 -0.24719 -0.00972 -0.38409 0.37262 0.45087
45 H 5 s 0.18972 0.00000 0.00000 0.00000 -0.00000 0.00000
46 H 6 s -0.16835 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
47 H 7 s 0.14637 0.00000 0.00000 0.00000 -0.00000 0.00000
48 C 9 s 0.01358 0.00000 0.00000 0.00000 0.00000 -0.00000
49 C 9 s -0.05713 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
50 C 9 px 0.23423 0.00000 0.00000 0.00000 0.00000 -0.00000
51 C 9 py 0.14635 -0.00000 -0.00000 0.00000 0.00000 0.00000
52 C 9 pz -0.00000 0.38155 -0.00176 -0.44737 -0.26410 -0.21430
53 C 10 s 0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00000
54 C 10 s -0.00579 -0.00000 -0.00000 0.00000 -0.00000 0.00000
55 C 10 px -0.14652 0.00000 0.00000 -0.00000 -0.00000 0.00000
56 C 10 py -0.09155 0.00000 0.00000 0.00000 0.00000 -0.00000
57 C 10 pz -0.00000 0.24719 0.00972 -0.38409 -0.37262 0.45087
58 H 8 s 0.18972 0.00000 0.00000 0.00000 0.00000 -0.00000
59 H 9 s -0.16835 -0.00000 -0.00000 0.00000 0.00000 0.00000
60 H 10 s 0.14637 -0.00000 -0.00000 0.00000 0.00000 -0.00000
37 38 39
eigenvalues: -0.105 -0.069 -0.010
1 C 1 s 0.00000 -0.00000 0.00000
2 C 1 s -0.00000 0.00000 -0.00000
3 C 1 px 0.00000 -0.00000 -0.00000
4 C 1 py -0.00000 0.00000 -0.00000
5 C 1 pz -0.05117 -0.03816 0.47273
6 C 2 s -0.00000 0.00000 -0.00000
7 C 2 s 0.00000 -0.00000 0.00000
8 C 2 px 0.00000 -0.00000 -0.00000
9 C 2 py -0.00000 -0.00000 0.00000
10 C 2 pz 0.59260 0.22441 -0.16223
11 C 3 s 0.00000 -0.00000 0.00000
12 C 3 s -0.00000 -0.00000 -0.00000
13 C 3 px 0.00000 -0.00000 -0.00000
14 C 3 py 0.00000 0.00000 0.00000
15 C 3 pz -0.54327 -0.21616 -0.19547
16 C 4 s -0.00000 -0.00000 -0.00000
17 C 4 s 0.00000 0.00000 0.00000
18 C 4 px 0.00000 -0.00000 0.00000
19 C 4 py 0.00000 0.00000 0.00000
20 C 4 pz -0.05117 0.03816 0.47273
21 C 5 s 0.00000 0.00000 0.00000
22 C 5 s -0.00000 -0.00000 -0.00000
23 C 5 px 0.00000 -0.00000 0.00000
24 C 5 py -0.00000 -0.00000 0.00000
25 C 5 pz 0.59260 -0.22441 -0.16223
26 C 6 s 0.00000 0.00000 0.00000
27 C 6 s -0.00000 -0.00000 -0.00000
28 C 6 px -0.00000 -0.00000 -0.00000
29 C 6 py 0.00000 -0.00000 0.00000
30 C 6 pz -0.54327 0.21616 -0.19547
31 H 1 s -0.00000 0.00000 -0.00000
32 H 2 s 0.00000 -0.00000 -0.00000
33 H 3 s 0.00000 0.00000 0.00000
34 H 4 s 0.00000 0.00000 0.00000
35 C 7 s -0.00000 0.00000 -0.00000
36 C 7 s 0.00000 -0.00000 0.00000
37 C 7 px 0.00000 0.00000 0.00000
38 C 7 py 0.00000 -0.00000 0.00000
39 C 7 pz 0.00084 0.50800 -0.52453
40 C 8 s 0.00000 -0.00000 -0.00000
41 C 8 s -0.00000 0.00000 -0.00000
42 C 8 px 0.00000 0.00000 -0.00000
43 C 8 py -0.00000 0.00000 -0.00000
44 C 8 pz 0.03053 -0.55420 0.41706
45 H 5 s -0.00000 0.00000 -0.00000
46 H 6 s 0.00000 -0.00000 -0.00000
47 H 7 s -0.00000 -0.00000 0.00000
48 C 9 s 0.00000 -0.00000 -0.00000
49 C 9 s -0.00000 0.00000 0.00000
50 C 9 px 0.00000 -0.00000 -0.00000
51 C 9 py -0.00000 0.00000 0.00000
52 C 9 pz 0.00084 -0.50800 -0.52453
53 C 10 s 0.00000 -0.00000 0.00000
54 C 10 s -0.00000 0.00000 -0.00000
55 C 10 px -0.00000 0.00000 -0.00000
56 C 10 py -0.00000 -0.00000 -0.00000
57 C 10 pz 0.03053 0.55420 0.41706
58 H 8 s 0.00000 -0.00000 0.00000
59 H 9 s 0.00000 0.00000 0.00000
60 H 10 s -0.00000 -0.00000 -0.00000
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.056247 0.214259
2 C -0.041705 0.013231
3 C -0.039872 0.038940
4 C 0.056247 0.214259
5 C -0.041705 0.013231
6 C -0.039872 0.038940
7 H 0.129092 -0.000999
8 H 0.123403 -0.002062
9 H 0.129092 -0.000999
10 H 0.123403 -0.002062
11 C -0.036416 -0.031220
12 C -0.081655 0.293057
13 H 0.127855 0.000855
14 H 0.141403 -0.013239
15 H 0.121647 -0.012822
16 C -0.036416 -0.031220
17 C -0.081655 0.293057
18 H 0.127855 0.000855
19 H 0.141403 -0.013239
20 H 0.121647 -0.012822
--------------------------------------------------------
Sum of atomic charges = 1.000000
Sum of spin charges = 1.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
4.8032
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -10.5855 XY -0.9173 YY -43.0487
XZ 0.0000 YZ -0.0000 ZZ -56.4687
Octopole Moments (Debye-Ang^2)
XXX -0.0000 XXY 0.0000 XYY -0.0000
YYY 0.0000 XXZ -0.0000 XYZ 0.0000
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -1168.9810 XXXY -22.4420 XXYY -323.1672
XYYY 5.5963 YYYY -297.9341 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -340.3631 XYZZ -0.4795 YYZZ -70.1136
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -45.4750
-----------------------------------------------------------------
Archival summary:
1\1\osmium\SP\ProcedureUnspecified\STO-3G\1010(1+,2)\eric\MonDec1700:03:162018MonDec1700:03:162018\0\\#,ProcedureUnspecified,STO-3G,\\1,2\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,-180,0\H,4,1.09966,2,120.011,1,180,0\C,4,1.39516,2,120.009,1,-0,0\C,6,1.3949,4,119.992,2,0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,-0,0\H,9,1.09966,7,120.011,6,-180,0\C,1,1.54016,2,120.005,3,-0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,180,0\C,6,1.54016,4,120.002,2,-180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,-0,0\H,18,1.09827,16,122.716,6,-180,0\\\@
Total job time: 3.28s(wall), 3.27s(cpu)
Mon Dec 17 00:03:16 2018
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* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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