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Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin,
T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard,
M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III,
P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin,
G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst,
K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen,
S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen,
R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi,
L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim,
Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk,
C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko,
C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer,
N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk,
D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada,
S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su,
A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang,
M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi,
S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao,
B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. 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, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Q-Chem 4.2.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
http://arma.sourceforge.net/
Q-Chem begins on Wed Dec 31 23:30:37 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem11780//
Dec1314 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1
Processing $rem in /home/eric/.qchemrc.
scf_convergence = 8
thresh = 14
varthresh = 0
incdft = 0
xc_grid = 000100000302 ! (100,302)
integrals_buffer = 3000
mem_static = 1000
mem_total = 4000
n_frozen_core = fc
molden_format = true
scf_print_frgm = true
chelpg = true
Checking the input file for consistency... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Divinylbenzene, single point, RB3LYP/STO-3G
$end
$rem
method = b3lyp
basis = sto-3g
scf_final_print = 2
print_general_basis = true
print_orbitals = true
molden_format = false
$end
$molecule
0 1
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 35 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 4000 MB
Mega-Array Size 978 MB
MEM_STATIC part 1000 MB
A cutoff of 1.0D-14 yielded 417 shell pairs
There are 1824 function pairs
-------------------------------------------------------
OpenMP Integral Computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
Integral Job Info:
Integral job number is 11
Integral operator is 1
short-range coefficients -999999
long-range coefficients -999999
Omega coefficients 0
if combine SR and LR in K -999999
Integral screening is 0
Integral computing path is 2
max size of driver memory is 800000
size of driver memory is 45569
size of scratch memory is 945100
max col of scratch BK array 289
max len of scratch array in speh3 22
max len of scratch index in speh4 8
max int batch size is 520
min int batch size is 52
fixed nKL is 52
max L of basis functions is 1
order of int derivative is 0
number of shells is 30
number of basis is 60
number of cartesian basis is 60
number of contracted shell pairs 417
number of primitive shell pairs 2662
maxK2 (contraction) of shell pair 9
max number of K2 of shell pair 1
max number of CS2 of shell pair 56
max number of PS2 of shell pair 504
mem total for path MDJ 23106
-------------------------------------------------------
cpu 0.00 wall 0.00
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
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
Correlation: 0.8100 LYP + 0.1900 VWN1RPA
Using Euler-Maclaurin-Lebedev (100,302) quadrature formula
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -381.9236137918 1.39E-01
2 -382.2935640656 3.10E-03
3 -382.2937656190 3.37E-03
4 -382.2995303044 1.12E-03
5 -382.3001839117 3.23E-04
6 -382.3002397617 3.18E-05
7 -382.3002403738 4.08E-06
8 -382.3002403851 8.07E-07
9 -382.3002403856 2.35E-07
10 -382.3002403856 1.01E-07
11 -382.3002403856 8.88E-09 Convergence criterion met
---------------------------------------
One-Electron Energy = -1408.6689281542
Total Coulomb Energy = 634.2522498273
Alpha Exchange Energy = -5.5348612929
Beta Exchange Energy = -5.5348612929
DFT Exchange Energy = -43.8408912448
DFT Correlation Energy = -2.9790864432
Nuclear Repu. Energy = 450.0061382151
Nuclear Attr. Energy = -1784.6987050578
Kinetic Energy = 376.0297769037
SCF time: CPU 25.23 s wall 25.29 s
Final Alpha MO Eigenvalues
1 2 3 4 5 6
1 -10.0179460 -10.0178808 -10.0075453 -10.0075440 -10.0066501 -10.0066162
7 8 9 10 11 12
1 -10.0055864 -10.0054775 -9.9919333 -9.9919332 -0.8179558 -0.7550409
13 14 15 16 17 18
1 -0.7206806 -0.7041276 -0.6702062 -0.5851064 -0.5605844 -0.5319128
19 20 21 22 23 24
1 -0.5121181 -0.4619143 -0.4385279 -0.4103980 -0.3995839 -0.3971094
25 26 27 28 29 30
1 -0.3755014 -0.3577735 -0.3489579 -0.3301567 -0.3052704 -0.2954425
31 32 33 34 35 36
1 -0.2808875 -0.2631493 -0.2160374 -0.1975174 -0.1600603 0.0495840
37 38 39 40
1 0.0907276 0.1164493 0.1814648 0.2803195
Final Alpha MO Coefficients
1 2 3 4 5 6
1 0.6989680 0.6989116 -0.0342051 0.0346255 -0.0263963 0.0144939
2 0.0318974 0.0316727 0.0033762 -0.0033142 0.0077621 -0.0033502
3 -0.0013837 -0.0010356 0.0040837 -0.0040482 -0.0032853 0.0022126
4 -0.0002792 -0.0002066 0.0006643 -0.0006213 0.0018415 -0.0046405
5 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
6 -0.0197993 -0.0210732 0.0141929 -0.0203605 -0.6672552 0.6572650
7 -0.0081605 -0.0072918 0.0008785 -0.0010401 -0.0319546 0.0315600
8 -0.0026781 -0.0030754 -0.0000239 -0.0000488 0.0017998 -0.0018513
9 0.0035613 0.0034040 -0.0002093 0.0002803 0.0014416 -0.0011611
10 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
11 0.0183342 -0.0194307 -0.0093196 -0.0094966 0.2099957 -0.2403407
12 0.0081142 -0.0072091 -0.0006618 -0.0003728 0.0159142 -0.0170102
13 -0.0010603 0.0015058 -0.0001086 0.0000571 0.0045202 -0.0043419
14 -0.0043196 0.0043332 0.0001619 0.0002670 0.0005148 -0.0004568
15 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
16 -0.6989680 0.6989116 0.0342051 0.0346255 0.0263963 0.0144939
17 -0.0318974 0.0316727 -0.0033762 -0.0033142 -0.0077621 -0.0033502
18 -0.0013837 0.0010356 0.0040837 0.0040482 -0.0032853 -0.0022126
19 -0.0002792 0.0002066 0.0006643 0.0006213 0.0018415 0.0046405
20 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
21 0.0197993 -0.0210732 -0.0141929 -0.0203605 0.6672552 0.6572650
22 0.0081605 -0.0072918 -0.0008785 -0.0010401 0.0319546 0.0315600
23 -0.0026781 0.0030754 -0.0000239 0.0000488 0.0017998 0.0018513
24 0.0035613 -0.0034040 -0.0002093 -0.0002803 0.0014416 0.0011611
25 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
26 -0.0183342 -0.0194307 0.0093196 -0.0094966 -0.2099957 -0.2403407
27 -0.0081142 -0.0072091 0.0006618 -0.0003728 -0.0159142 -0.0170102
28 -0.0010603 -0.0015058 -0.0001086 -0.0000571 0.0045202 0.0043419
29 -0.0043196 -0.0043332 0.0001619 -0.0002670 0.0005148 0.0004568
30 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
31 0.0003505 0.0002161 -0.0001080 0.0001389 0.0060462 -0.0060154
32 -0.0003525 0.0002148 -0.0000347 -0.0000651 -0.0020744 0.0022547
33 -0.0003505 0.0002161 0.0001080 0.0001389 -0.0060462 -0.0060154
34 0.0003525 0.0002148 0.0000347 -0.0000651 0.0020744 0.0022547
35 0.0338113 -0.0344617 0.6994983 0.6993246 0.0151551 0.0152191
36 0.0065891 -0.0066861 0.0306126 0.0305867 0.0008143 0.0006608
37 0.0037921 -0.0038415 -0.0013475 -0.0013602 -0.0000465 -0.0000910
38 0.0008853 -0.0008962 0.0010476 0.0010457 0.0000515 -0.0000378
39 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
40 0.0000362 -0.0000217 -0.0055700 -0.0055601 -0.0007549 -0.0002270
41 -0.0005519 0.0005584 -0.0077897 -0.0077869 -0.0002877 -0.0001868
42 -0.0003081 0.0003180 -0.0032253 -0.0032222 -0.0001398 -0.0001043
43 0.0000594 -0.0000627 0.0033557 0.0033553 0.0000649 0.0001020
44 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
45 -0.0003776 0.0003919 -0.0063659 -0.0063625 -0.0001946 -0.0001655
46 0.0000308 -0.0000297 0.0002028 0.0002031 -0.0000024 0.0000023
47 0.0001490 -0.0001363 0.0001708 0.0001730 0.0001005 -0.0001104
48 -0.0338113 -0.0344617 -0.6994983 0.6993246 -0.0151551 0.0152191
49 -0.0065891 -0.0066861 -0.0306126 0.0305867 -0.0008143 0.0006608
50 0.0037921 0.0038415 -0.0013475 0.0013602 -0.0000465 0.0000910
51 0.0008853 0.0008962 0.0010476 -0.0010457 0.0000515 0.0000378
52 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
53 -0.0000362 -0.0000217 0.0055700 -0.0055601 0.0007549 -0.0002270
54 0.0005519 0.0005584 0.0077897 -0.0077869 0.0002877 -0.0001868
55 -0.0003081 -0.0003180 -0.0032253 0.0032222 -0.0001398 0.0001043
56 0.0000594 0.0000627 0.0033557 -0.0033553 0.0000649 -0.0001020
57 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
58 0.0003776 0.0003919 0.0063659 -0.0063625 0.0001946 -0.0001655
59 -0.0000308 -0.0000297 -0.0002028 0.0002031 0.0000024 0.0000023
60 -0.0001490 -0.0001363 -0.0001708 0.0001730 -0.0001005 -0.0001104
7 8 9 10 11 12
1 0.0123706 0.0275297 -0.0003671 0.0003754 -0.1081692 -0.1019010
2 -0.0040770 -0.0072554 -0.0001975 0.0001964 0.2710829 0.2673105
3 0.0005257 0.0022526 -0.0000462 0.0000445 -0.0492001 0.0261131
4 0.0049500 0.0028328 -0.0000456 0.0000438 -0.0106695 -0.0039622
5 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
6 -0.2115419 0.2403835 -0.0002360 0.0006439 -0.0990816 -0.0361533
7 -0.0029676 0.0044169 0.0000016 -0.0001003 0.2469424 0.0940699
8 -0.0040608 0.0039148 0.0001039 -0.0000203 -0.0138139 0.0623435
9 -0.0005815 0.0006810 -0.0000108 0.0000343 -0.0589706 -0.0274741
10 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
11 -0.6678677 0.6575747 0.0013821 0.0014515 -0.0996166 0.0487743
12 -0.0279074 0.0270074 -0.0000143 -0.0000335 0.2481162 -0.1268635
13 0.0004623 -0.0008461 0.0001663 0.0001506 0.0348687 0.0457802
14 0.0011241 -0.0008526 0.0000016 -0.0000037 -0.0489317 0.0485874
15 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
16 -0.0123706 0.0275297 0.0003671 0.0003754 -0.1081692 0.1019010
17 0.0040770 -0.0072554 0.0001975 0.0001964 0.2710829 -0.2673105
18 0.0005257 -0.0022526 -0.0000462 -0.0000445 0.0492001 0.0261131
19 0.0049500 -0.0028328 -0.0000456 -0.0000438 0.0106695 -0.0039622
20 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
21 0.2115419 0.2403835 0.0002360 0.0006439 -0.0990816 0.0361533
22 0.0029676 0.0044169 -0.0000016 -0.0001003 0.2469424 -0.0940699
23 -0.0040608 -0.0039148 0.0001039 0.0000203 0.0138139 0.0623435
24 -0.0005815 -0.0006810 -0.0000108 -0.0000343 0.0589706 -0.0274741
25 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
26 0.6678677 0.6575747 -0.0013821 0.0014515 -0.0996166 -0.0487743
27 0.0279074 0.0270074 0.0000143 -0.0000335 0.2481162 0.1268635
28 0.0004623 0.0008461 0.0001663 -0.0001506 -0.0348687 0.0457802
29 0.0011241 0.0008526 0.0000016 0.0000037 0.0489317 0.0485874
30 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
31 0.0017236 -0.0021447 0.0000114 -0.0000187 0.0432534 0.0242136
32 0.0059708 -0.0060124 0.0001635 0.0001634 0.0443956 -0.0352636
33 -0.0017236 -0.0021447 -0.0000114 -0.0000187 0.0432534 -0.0242136
34 -0.0059708 -0.0060124 -0.0001635 0.0001634 0.0443956 0.0352636
35 -0.0040543 0.0146570 0.0064199 0.0064257 -0.0436255 0.1112733
36 -0.0002651 0.0006655 -0.0072555 -0.0072553 0.1119789 -0.2899541
37 -0.0000099 -0.0001697 0.0032026 0.0032020 0.0245931 -0.0018178
38 0.0000072 0.0000452 -0.0033177 -0.0033171 0.0139250 -0.0417338
39 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
40 0.0012511 -0.0016676 0.7004871 0.7004862 -0.0229802 0.0843642
41 0.0001749 -0.0003661 0.0310942 0.0310938 0.0574281 -0.2166834
42 0.0001100 -0.0002031 0.0010083 0.0010080 0.0189154 -0.0506723
43 0.0000590 0.0000128 -0.0010211 -0.0010209 -0.0117077 0.0404967
44 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
45 0.0000680 -0.0002285 0.0000863 0.0000859 0.0218904 -0.0645250
46 0.0000223 -0.0000204 -0.0063418 -0.0063418 0.0093358 -0.0445158
47 -0.0002351 0.0002356 -0.0063633 -0.0063634 0.0136285 -0.0515505
48 0.0040543 0.0146570 -0.0064199 0.0064257 -0.0436255 -0.1112733
49 0.0002651 0.0006655 0.0072555 -0.0072553 0.1119789 0.2899541
50 -0.0000099 0.0001697 0.0032026 -0.0032020 -0.0245931 -0.0018178
51 0.0000072 -0.0000452 -0.0033177 0.0033171 -0.0139250 -0.0417338
52 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
53 -0.0012511 -0.0016676 -0.7004866 0.7004867 -0.0229802 -0.0843642
54 -0.0001749 -0.0003661 -0.0310942 0.0310938 0.0574281 0.2166834
55 0.0001100 0.0002031 0.0010083 -0.0010080 -0.0189154 -0.0506723
56 0.0000590 -0.0000128 -0.0010211 0.0010209 0.0117077 0.0404967
57 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
58 -0.0000680 -0.0002285 -0.0000863 0.0000859 0.0218904 0.0645250
59 -0.0000223 -0.0000204 0.0063418 -0.0063418 0.0093358 0.0445158
60 0.0002351 0.0002356 0.0063633 -0.0063634 0.0136285 0.0515505
13 14 15 16 17 18
1 -0.0035963 0.0190966 0.1021421 -0.0622022 0.0645504 0.0102720
2 0.0130182 -0.0512421 -0.2781714 0.1816485 -0.1899503 -0.0260752
3 0.0908970 0.0303698 0.0597819 0.0476492 -0.0758913 0.1188600
4 0.0068268 -0.1301228 0.0247559 0.1519601 0.1678003 0.0498199
5 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
6 0.0432794 0.1356959 0.0398948 -0.0219710 -0.1087419 0.0460610
7 -0.1119266 -0.3627567 -0.1092777 0.0637277 0.3181427 -0.1395289
8 0.0321598 0.0506022 -0.0966915 0.1700630 0.0040041 0.0026471
9 0.0183429 0.0058170 0.0385964 -0.0213750 0.0858508 0.0066326
10 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
11 0.0350803 0.1168348 -0.0777157 0.0904948 0.0430960 -0.0247097
12 -0.0905072 -0.3119286 0.2124577 -0.2578513 -0.1263357 0.0744427
13 -0.0487347 -0.0680787 -0.0432584 0.0066790 0.1682984 -0.0744276
14 0.0016625 -0.0366037 -0.0611046 -0.0574662 0.1139754 -0.0320883
15 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
16 -0.0035963 -0.0190966 -0.1021421 -0.0622022 0.0645504 -0.0102720
17 0.0130182 0.0512421 0.2781714 0.1816485 -0.1899503 0.0260752
18 -0.0908970 0.0303698 0.0597819 -0.0476492 0.0758913 0.1188600
19 -0.0068268 -0.1301228 0.0247559 -0.1519601 -0.1678003 0.0498199
20 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
21 0.0432794 -0.1356959 -0.0398948 -0.0219710 -0.1087419 -0.0460610
22 -0.1119266 0.3627567 0.1092777 0.0637277 0.3181427 0.1395289
23 -0.0321598 0.0506022 -0.0966915 -0.1700630 -0.0040041 0.0026471
24 -0.0183429 0.0058170 0.0385964 0.0213750 -0.0858508 0.0066326
25 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
26 0.0350803 -0.1168348 0.0777157 0.0904948 0.0430960 0.0247097
27 -0.0905072 0.3119286 -0.2124577 -0.2578513 -0.1263357 -0.0744427
28 0.0487347 -0.0680787 -0.0432584 -0.0066790 -0.1682984 -0.0744276
29 -0.0016625 -0.0366037 -0.0611046 0.0574662 -0.1139754 -0.0320883
30 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
31 -0.0211671 -0.0977658 -0.0303043 0.0417044 0.1619531 -0.0429051
32 -0.0095736 -0.0856288 0.0536783 -0.1237814 -0.0581214 0.0557803
33 -0.0211671 0.0977658 0.0303043 0.0417044 0.1619531 0.0429051
34 -0.0095736 0.0856288 -0.0536783 -0.1237814 -0.0581214 -0.0557803
35 -0.1203214 -0.0029771 0.0557471 -0.0546774 0.0147678 0.1000418
36 0.3162512 0.0095114 -0.1467038 0.1658751 -0.0471040 -0.3067994
37 -0.0589155 0.0179272 0.1207520 0.0993184 -0.0938583 -0.0319791
38 0.0548162 -0.0216241 -0.0438832 -0.0895363 -0.0237080 0.1232714
39 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
40 -0.1208029 0.0125790 0.1077171 0.0700561 -0.0514651 -0.0804916
41 0.3159264 -0.0325419 -0.2906256 -0.2019806 0.1532757 0.2478885
42 0.0537072 -0.0058332 -0.0163791 0.0301720 -0.0587618 -0.0838663
43 -0.0540712 -0.0030417 0.0388133 -0.0471897 -0.0040778 0.1353035
44 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
45 0.0753972 0.0113486 -0.0391164 0.0916345 0.0129049 -0.1795709
46 0.0746197 -0.0074039 -0.0856350 -0.0809830 0.0853641 0.1251964
47 0.0757753 -0.0148098 -0.0723325 -0.0996051 0.0388995 0.1655008
48 -0.1203214 0.0029771 -0.0557471 -0.0546774 0.0147678 -0.1000418
49 0.3162512 -0.0095114 0.1467038 0.1658751 -0.0471040 0.3067994
50 0.0589155 0.0179272 0.1207520 -0.0993184 0.0938583 -0.0319791
51 -0.0548162 -0.0216241 -0.0438832 0.0895363 0.0237080 0.1232714
52 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
53 -0.1208029 -0.0125790 -0.1077171 0.0700561 -0.0514651 0.0804916
54 0.3159264 0.0325419 0.2906256 -0.2019806 0.1532757 -0.2478885
55 -0.0537072 -0.0058332 -0.0163791 -0.0301720 0.0587618 -0.0838663
56 0.0540712 -0.0030417 0.0388133 0.0471897 0.0040778 0.1353035
57 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
58 0.0753972 -0.0113486 0.0391164 0.0916345 0.0129049 0.1795709
59 0.0746197 0.0074039 0.0856350 -0.0809830 0.0853641 -0.1251964
60 0.0757753 0.0148098 0.0723325 -0.0996051 0.0388995 -0.1655008
19 20 21 22 23 24
1 0.0513090 -0.0366611 0.0111770 0.0748057 0.0064121 -0.0189264
2 -0.1482570 0.1208277 -0.0407052 -0.2518387 -0.0255971 0.0621568
3 0.1436354 0.1257677 -0.1308333 0.0686063 -0.1033972 0.0117884
4 -0.0173513 0.0636074 0.1452551 0.0000120 -0.2472030 0.0110949
5 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
6 -0.0093299 -0.0133756 -0.0138364 -0.0442367 -0.0147891 0.0253702
7 0.0349107 0.0524908 0.0456699 0.1543217 0.0521941 -0.0847378
8 -0.0902739 0.1560063 0.2013099 0.0020713 -0.0925661 0.0647157
9 0.1836527 0.1308071 -0.0079111 0.2221146 0.1487960 0.0006898
10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
11 -0.0528515 0.0225953 0.0352962 0.0409216 0.0356196 -0.0199753
12 0.1683314 -0.0629865 -0.1150677 -0.1438581 -0.1162724 0.0730904
13 -0.0459297 -0.1502056 -0.1299971 0.1388045 0.0534753 -0.1211373
14 0.1956688 0.0699279 -0.0995731 -0.1968772 0.2174327 0.0281263
15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
16 0.0513090 -0.0366611 -0.0111770 -0.0748057 -0.0064121 -0.0189264
17 -0.1482570 0.1208277 0.0407052 0.2518387 0.0255971 0.0621568
18 -0.1436354 -0.1257677 -0.1308333 0.0686063 -0.1033972 -0.0117884
19 0.0173513 -0.0636074 0.1452551 0.0000120 -0.2472030 -0.0110949
20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
21 -0.0093299 -0.0133756 0.0138364 0.0442367 0.0147891 0.0253702
22 0.0349107 0.0524908 -0.0456699 -0.1543217 -0.0521941 -0.0847378
23 0.0902739 -0.1560063 0.2013099 0.0020713 -0.0925661 -0.0647157
24 -0.1836527 -0.1308071 -0.0079111 0.2221146 0.1487960 -0.0006898
25 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
26 -0.0528515 0.0225953 -0.0352962 -0.0409216 -0.0356196 -0.0199753
27 0.1683314 -0.0629865 0.1150677 0.1438581 0.1162724 0.0730904
28 0.0459297 0.1502056 -0.1299971 0.1388045 0.0534753 0.1211373
29 -0.1956688 -0.0699279 -0.0995731 -0.1968772 0.2174327 -0.0281263
30 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
31 0.1029103 0.1319703 0.0679189 0.2422284 0.1165835 -0.0164442
32 0.1651079 0.0911990 -0.0319059 -0.2653243 0.0745029 0.1063295
33 0.1029103 0.1319703 -0.0679189 -0.2422284 -0.1165835 -0.0164442
34 0.1651079 0.0911990 0.0319059 0.2653243 -0.0745029 0.1063295
35 -0.0592190 0.0424971 -0.0190222 0.0112091 -0.0024558 0.0233300
36 0.1810408 -0.1324559 0.0559045 -0.0317682 0.0184685 -0.0611744
37 0.0080550 0.1828124 0.0751794 0.0469947 0.1949711 0.0770923
38 -0.0683291 0.1050487 0.2175362 0.0164696 -0.0348832 -0.2820018
39 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
40 0.0550317 -0.0143339 0.0122600 -0.0131252 0.0007389 0.0073109
41 -0.1731663 0.0546143 -0.0486666 0.0473480 0.0093434 -0.0059295
42 0.0820025 0.0230018 0.2364154 -0.0995138 0.0452232 -0.3275158
43 -0.0773917 0.2066911 0.0416254 -0.0108807 0.2394149 0.0674812
44 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
45 0.1142686 -0.1483468 -0.1444877 -0.0525346 -0.0026251 0.1758685
46 -0.1057778 -0.0201843 -0.1927119 0.0994992 -0.0725634 0.2443671
47 -0.0893048 0.1740265 0.0466023 -0.0378287 0.2035608 0.0054937
48 -0.0592190 0.0424971 0.0190222 -0.0112091 0.0024558 0.0233300
49 0.1810408 -0.1324559 -0.0559045 0.0317682 -0.0184685 -0.0611744
50 -0.0080550 -0.1828124 0.0751794 0.0469947 0.1949711 -0.0770923
51 0.0683291 -0.1050487 0.2175362 0.0164696 -0.0348832 0.2820018
52 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
53 0.0550317 -0.0143339 -0.0122600 0.0131252 -0.0007389 0.0073109
54 -0.1731663 0.0546143 0.0486666 -0.0473480 -0.0093434 -0.0059295
55 -0.0820025 -0.0230018 0.2364154 -0.0995138 0.0452232 0.3275158
56 0.0773917 -0.2066911 0.0416254 -0.0108807 0.2394149 -0.0674812
57 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
58 0.1142686 -0.1483468 0.1444877 0.0525346 0.0026251 0.1758685
59 -0.1057778 -0.0201843 0.1927119 -0.0994992 0.0725634 0.2443671
60 -0.0893048 0.1740265 -0.0466023 0.0378287 -0.2035608 0.0054937
25 26 27 28 29 30
1 -0.0017411 -0.0046232 -0.0269616 -0.0000000 -0.0119931 -0.0033467
2 0.0089859 0.0178226 0.0952278 0.0000000 0.0557025 0.0080894
3 0.1254130 0.1313640 0.0191088 -0.0000000 0.2774917 -0.1365764
4 -0.0408841 -0.1659712 -0.0918814 0.0000000 0.0787776 0.2867018
5 -0.0000000 0.0000000 0.0000000 0.3360664 -0.0000000 -0.0000000
6 0.0338402 0.0139816 -0.0007979 -0.0000000 0.0109927 -0.0076998
7 -0.1075610 -0.0502253 0.0122528 0.0000000 -0.0362691 0.0188944
8 0.1391793 -0.2382548 0.1233635 0.0000000 -0.0005130 0.1736432
9 0.2870125 0.0433188 0.1396155 -0.0000000 0.0682418 -0.2426439
10 -0.0000000 0.0000000 0.0000000 0.3013983 0.0000000 -0.0000000
11 0.0076794 -0.0090264 0.0005658 -0.0000000 -0.0152084 0.0088764
12 -0.0199616 0.0286930 -0.0000674 0.0000000 0.0505077 -0.0195746
13 -0.2370019 0.2004051 -0.1452789 -0.0000000 0.0406157 -0.1244512
14 0.1475486 0.0921584 -0.0652090 0.0000000 -0.1382749 0.2464411
15 -0.0000000 0.0000000 0.0000000 0.3013311 0.0000000 -0.0000000
16 0.0017411 0.0046232 -0.0269616 0.0000000 0.0119931 -0.0033467
17 -0.0089859 -0.0178226 0.0952278 -0.0000000 -0.0557025 0.0080894
18 0.1254130 0.1313640 -0.0191088 -0.0000000 0.2774917 0.1365764
19 -0.0408841 -0.1659712 0.0918814 0.0000000 0.0787776 -0.2867018
20 -0.0000000 0.0000000 0.0000000 0.3360664 0.0000000 -0.0000000
21 -0.0338402 -0.0139816 -0.0007979 -0.0000000 -0.0109927 -0.0076998
22 0.1075610 0.0502253 0.0122528 -0.0000000 0.0362691 0.0188944
23 0.1391793 -0.2382548 -0.1233635 0.0000000 -0.0005130 -0.1736432
24 0.2870125 0.0433188 -0.1396155 0.0000000 0.0682418 0.2426439
25 -0.0000000 0.0000000 0.0000000 0.3013983 -0.0000000 -0.0000000
26 -0.0076794 0.0090264 0.0005658 0.0000000 0.0152084 0.0088764
27 0.0199616 -0.0286930 -0.0000674 0.0000000 -0.0505077 -0.0195746
28 -0.2370019 0.2004051 0.1452789 -0.0000000 0.0406157 0.1244512
29 0.1475486 0.0921584 0.0652090 -0.0000000 -0.1382749 -0.2464411
30 -0.0000000 0.0000000 0.0000000 0.3013311 -0.0000000 -0.0000000
31 0.2212786 -0.0467908 0.1531608 -0.0000000 0.0307212 -0.1917776
32 0.2111573 -0.0450114 -0.0032360 0.0000000 -0.0620718 0.2843538
33 -0.2212786 0.0467908 0.1531608 -0.0000000 -0.0307212 -0.1917776
34 -0.2111573 0.0450114 -0.0032360 -0.0000000 0.0620718 0.2843538
35 -0.0018614 -0.0010266 0.0187349 -0.0000000 0.0038628 0.0070695
36 -0.0006937 -0.0162958 -0.0761598 0.0000000 -0.0178034 -0.0361265
37 -0.1356438 -0.1505978 -0.0688674 0.0000000 -0.2107151 -0.1089662
38 0.0040009 0.2401851 0.1757546 -0.0000000 -0.1703462 0.0588964
39 -0.0000000 0.0000000 -0.0000000 0.1567708 0.0000000 0.0000000
40 0.0047656 -0.0215161 -0.0082283 0.0000000 -0.0027357 -0.0063514
41 -0.0244795 0.0570905 0.0193182 -0.0000000 0.0066826 0.0155064
42 0.0018699 0.2083063 -0.1139158 -0.0000000 0.1843628 0.0557475
43 -0.1470584 -0.1621354 -0.2870739 0.0000000 0.1614581 -0.1173470
44 -0.0000000 0.0000000 -0.0000000 0.0864976 0.0000000 0.0000000
45 0.0116337 -0.1841813 -0.1818509 0.0000000 0.2261804 -0.0691134
46 0.0128668 -0.1251350 0.1740270 0.0000000 -0.2317666 -0.0250711
47 -0.1035188 -0.0840987 -0.2747646 0.0000000 0.2213907 -0.0520228
48 0.0018614 0.0010266 0.0187349 -0.0000000 -0.0038628 0.0070695
49 0.0006937 0.0162958 -0.0761598 -0.0000000 0.0178034 -0.0361265
50 -0.1356438 -0.1505978 0.0688674 0.0000000 -0.2107151 0.1089662
51 0.0040009 0.2401851 -0.1757546 -0.0000000 -0.1703462 -0.0588964
52 -0.0000000 0.0000000 -0.0000000 0.1567708 0.0000000 -0.0000000
53 -0.0047656 0.0215161 -0.0082283 -0.0000000 0.0027357 -0.0063514
54 0.0244795 -0.0570905 0.0193182 0.0000000 -0.0066826 0.0155064
55 0.0018699 0.2083063 0.1139158 -0.0000000 0.1843628 -0.0557475
56 -0.1470584 -0.1621354 0.2870739 0.0000000 0.1614581 0.1173470
57 -0.0000000 0.0000000 -0.0000000 0.0864976 0.0000000 -0.0000000
58 -0.0116337 0.1841813 -0.1818509 -0.0000000 -0.2261804 -0.0691134
59 -0.0128668 0.1251350 0.1740270 -0.0000000 0.2317666 -0.0250711
60 0.1035188 0.0840987 -0.2747646 0.0000000 -0.2213907 -0.0520228
31 32 33 34 35 36
1 0.0090994 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
2 -0.0527285 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
3 -0.2574938 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
4 -0.1357228 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
5 -0.0000000 0.3435507 -0.0208200 0.0175176 -0.3902851 0.4492027
6 0.0053206 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
7 -0.0142484 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
8 0.2231160 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
9 0.0787364 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
10 0.0000000 0.1313855 -0.1642458 0.4693472 -0.2069136 -0.2284953
11 0.0019185 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
12 -0.0075703 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
13 -0.2181187 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 -0.1642498 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
15 0.0000000 -0.1411374 -0.1574994 0.4507884 0.2418520 -0.2872379
16 0.0090994 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
17 -0.0527285 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
18 0.2574938 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
19 0.1357228 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
20 0.0000000 -0.3435507 -0.0208200 -0.0175176 0.3902851 0.4492027
21 0.0053206 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
22 -0.0142484 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
23 -0.2231160 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
24 -0.0787364 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
25 -0.0000000 -0.1313855 -0.1642458 -0.4693472 0.2069136 -0.2284953
26 0.0019185 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
27 -0.0075703 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
28 0.2181187 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
29 0.1642498 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
30 -0.0000000 0.1411374 -0.1574994 -0.4507884 -0.2418520 -0.2872379
31 0.1810202 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
32 0.0543117 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
33 0.1810202 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
34 0.0543117 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
35 0.0223112 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
36 -0.0926189 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
37 -0.2699884 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
38 -0.1147700 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
39 0.0000000 -0.3718404 0.4184204 0.0004744 -0.2311972 0.2733802
40 -0.0036595 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
41 0.0063473 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
42 0.1288016 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
43 0.0366372 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
44 0.0000000 -0.2806685 0.4238469 0.0133929 -0.3820339 -0.4419218
45 0.1690454 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
46 -0.1558269 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
47 0.1151029 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
48 0.0223112 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
49 -0.0926189 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
50 0.2699884 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
51 0.1147700 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
52 0.0000000 0.3718404 0.4184204 -0.0004744 0.2311972 0.2733802
53 -0.0036595 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
54 0.0063473 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
55 -0.1288016 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
56 -0.0366372 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
57 0.0000000 0.2806685 0.4238469 -0.0133929 0.3820339 -0.4419218
58 0.1690454 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
59 -0.1558269 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
60 0.1151029 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
37 38 39 40
1 -0.0000000 -0.0000000 0.0000000 -0.0000000
2 0.0000000 0.0000000 -0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000
4 0.0000000 0.0000000 -0.0000000 0.0000000
5 -0.0363155 -0.0254484 -0.4936612 0.5474259
6 0.0000000 -0.0000000 -0.0000000 -0.0000000
7 -0.0000000 0.0000000 0.0000000 0.0000000
8 -0.0000000 -0.0000000 0.0000000 -0.0000000
9 -0.0000000 0.0000000 0.0000000 0.0000000
10 0.5864488 0.2167891 0.1763872 -0.4777053
11 -0.0000000 0.0000000 0.0000000 -0.0000000
12 -0.0000000 -0.0000000 -0.0000000 0.0000000
13 -0.0000000 -0.0000000 0.0000000 -0.0000000
14 0.0000000 0.0000000 -0.0000000 0.0000000
15 -0.5516430 -0.2090803 0.2066256 0.4798639
16 -0.0000000 0.0000000 -0.0000000 -0.0000000
17 0.0000000 0.0000000 0.0000000 0.0000000
18 0.0000000 -0.0000000 -0.0000000 -0.0000000
19 0.0000000 0.0000000 -0.0000000 -0.0000000
20 -0.0363155 0.0254484 -0.4936612 -0.5474259
21 0.0000000 -0.0000000 0.0000000 -0.0000000
22 -0.0000000 0.0000000 0.0000000 0.0000000
23 0.0000000 -0.0000000 -0.0000000 -0.0000000
24 0.0000000 -0.0000000 -0.0000000 -0.0000000
25 0.5864488 -0.2167891 0.1763872 0.4777053
26 -0.0000000 -0.0000000 -0.0000000 -0.0000000
27 0.0000000 0.0000000 0.0000000 0.0000000
28 0.0000000 0.0000000 0.0000000 0.0000000
29 0.0000000 -0.0000000 -0.0000000 -0.0000000
30 -0.5516430 0.2090803 0.2066256 -0.4798639
31 0.0000000 -0.0000000 -0.0000000 -0.0000000
32 -0.0000000 -0.0000000 0.0000000 -0.0000000
33 0.0000000 -0.0000000 -0.0000000 -0.0000000
34 -0.0000000 -0.0000000 -0.0000000 -0.0000000
35 -0.0000000 0.0000000 0.0000000 0.0000000
36 0.0000000 0.0000000 -0.0000000 -0.0000000
37 0.0000000 -0.0000000 -0.0000000 -0.0000000
38 0.0000000 -0.0000000 -0.0000000 -0.0000000
39 0.0013355 0.5355416 0.5216138 0.2609588
40 -0.0000000 -0.0000000 0.0000000 -0.0000000
41 0.0000000 0.0000000 -0.0000000 0.0000000
42 -0.0000000 -0.0000000 0.0000000 -0.0000000
43 0.0000000 0.0000000 -0.0000000 -0.0000000
44 0.0186325 -0.5351154 -0.3859203 -0.1430080
45 -0.0000000 -0.0000000 0.0000000 -0.0000000
46 -0.0000000 -0.0000000 0.0000000 -0.0000000
47 -0.0000000 0.0000000 0.0000000 0.0000000
48 0.0000000 0.0000000 -0.0000000 0.0000000
49 -0.0000000 -0.0000000 0.0000000 -0.0000000
50 0.0000000 0.0000000 0.0000000 0.0000000
51 -0.0000000 -0.0000000 0.0000000 0.0000000
52 0.0013355 -0.5355416 0.5216138 -0.2609588
53 0.0000000 0.0000000 -0.0000000 -0.0000000
54 -0.0000000 -0.0000000 0.0000000 0.0000000
55 -0.0000000 -0.0000000 0.0000000 0.0000000
56 -0.0000000 -0.0000000 0.0000000 0.0000000
57 0.0186325 0.5351154 -0.3859203 0.1430080
58 0.0000000 0.0000000 -0.0000000 0.0000000
59 0.0000000 0.0000000 -0.0000000 -0.0000000
60 -0.0000000 -0.0000000 0.0000000 -0.0000000
Final Alpha density matrix.
1 2 3 4 5 6
1 1.0333430 -0.1026421 -0.0004170 -0.0001087 -0.0000000 0.0129285
2 -0.1026421 0.4186494 0.0150569 0.0034757 -0.0000000 -0.0338208
3 -0.0004170 0.0150569 0.3024864 0.0001569 0.0000000 0.0376962
4 -0.0001087 0.0034757 0.0001569 0.3026733 -0.0000000 -0.0435338
5 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.3840306 -0.0000000
6 0.0129285 -0.0338208 0.0376962 -0.0435338 -0.0000000 1.0334714
7 -0.0341346 0.0455708 -0.0938954 0.1082682 0.0000000 -0.1009957
8 -0.0389923 0.0958035 -0.0928977 0.1241039 0.0000000 -0.0010194
9 0.0432886 -0.1107270 0.1194555 -0.1268618 -0.0000000 -0.0023086
10 -0.0000000 -0.0000000 0.0000000 0.0000000 0.2388242 -0.0000000
11 -0.0023845 0.0071301 -0.0103431 0.0044653 0.0000000 0.0127045
12 0.0072461 -0.0163548 0.0398102 -0.0121768 0.0000000 -0.0331543
13 0.0118846 -0.0417085 0.0414130 -0.0228249 0.0000000 -0.0568696
14 -0.0031077 0.0163404 -0.0022426 0.0122586 -0.0000000 -0.0110798
15 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0304360 0.0000000
16 -0.0022439 0.0077544 -0.0065886 -0.0014827 0.0000000 -0.0024338
17 0.0077544 -0.0263139 0.0245430 0.0057050 -0.0000000 0.0073166
18 0.0065886 -0.0245430 0.0211879 0.0095086 0.0000000 0.0075811
19 0.0014827 -0.0057050 0.0095086 -0.0272669 -0.0000000 0.0081639
20 -0.0000000 0.0000000 0.0000000 0.0000000 -0.1572823 0.0000000
21 -0.0024338 0.0073166 -0.0075811 -0.0081639 0.0000000 -0.0021990
22 0.0074491 -0.0171013 0.0310956 0.0268435 0.0000000 0.0075236
23 0.0099368 -0.0328554 0.0270660 0.0295508 -0.0000000 0.0019250
24 0.0073815 -0.0306661 0.0086539 0.0251802 -0.0000000 0.0060430
25 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0294053 0.0000000
26 0.0130312 -0.0341228 0.0172606 0.0548121 0.0000000 -0.0026132
27 -0.0344909 0.0465260 -0.0425320 -0.1361931 -0.0000000 0.0083755
28 -0.0193385 0.0464482 -0.0082994 -0.0743021 -0.0000000 -0.0012219
29 -0.0543251 0.1354494 -0.0738076 -0.2101984 -0.0000000 0.0120799
30 0.0000000 0.0000000 -0.0000000 -0.0000000 0.2395288 -0.0000000
31 0.0135092 -0.0513445 0.0158574 -0.0623237 -0.0000000 -0.0569729
32 -0.0093040 0.0351589 -0.0330537 0.0357457 0.0000000 0.0137041
33 -0.0091493 0.0342636 -0.0172212 -0.0462144 -0.0000000 -0.0010885
34 0.0131849 -0.0495844 -0.0089349 0.0631290 0.0000000 -0.0091046
35 0.0000493 -0.0001169 0.0005282 -0.0002077 0.0000000 0.0015301
36 0.0002227 -0.0009794 -0.0004242 0.0011117 0.0000000 -0.0059263
37 -0.0011097 0.0045659 -0.0046901 -0.0015131 0.0000000 -0.0072931
38 -0.0006830 0.0029506 -0.0018883 -0.0014964 0.0000000 -0.0027446
39 -0.0000000 0.0000000 0.0000000 0.0000000 0.0064690 0.0000000
40 -0.0002359 0.0009585 -0.0008797 0.0005204 0.0000000 0.0004913
41 0.0008946 -0.0034766 0.0035542 -0.0022857 -0.0000000 -0.0018835
42 0.0005427 -0.0026783 0.0015779 -0.0003250 0.0000000 -0.0008968
43 0.0011987 -0.0048951 0.0039857 -0.0046594 -0.0000000 -0.0019096
44 0.0000000 0.0000000 0.0000000 0.0000000 0.0731574 -0.0000000
45 0.0006532 -0.0032807 0.0020040 -0.0027095 -0.0000000 0.0033323
46 -0.0009749 0.0042514 -0.0032126 0.0008506 0.0000000 -0.0000964
47 0.0007239 -0.0037404 0.0010747 -0.0001833 -0.0000000 0.0000921
48 0.0097456 -0.0272143 -0.0494953 -0.0105445 -0.0000000 -0.0028224
49 -0.0273482 0.0488213 0.1415298 0.0293141 0.0000000 0.0110350
50 0.0496996 -0.1437084 -0.2315772 -0.0470216 -0.0000000 -0.0111744
51 0.0118269 -0.0395584 -0.0554224 -0.0088842 -0.0000000 0.0044694
52 0.0000000 0.0000000 -0.0000000 0.0000000 0.0814788 0.0000000
53 -0.0024300 0.0086197 0.0114472 -0.0023063 0.0000000 0.0015492
54 0.0069837 -0.0215972 -0.0371365 0.0118830 0.0000000 -0.0054306
55 -0.0110864 0.0461855 0.0461485 -0.0008576 0.0000000 0.0049343
56 0.0015041 -0.0023651 -0.0169951 0.0055459 0.0000000 -0.0045087
57 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0326684 0.0000000
58 0.0137160 -0.0558765 -0.0590981 -0.0355736 -0.0000000 0.0058515
59 -0.0111965 0.0469338 0.0592283 0.0064725 -0.0000000 0.0030399
60 0.0081492 -0.0339699 -0.0413564 -0.0015115 -0.0000000 -0.0006040
7 8 9 10 11 12
1 -0.0341346 -0.0389923 0.0432886 -0.0000000 -0.0023845 0.0072461
2 0.0455708 0.0958035 -0.1107270 -0.0000000 0.0071301 -0.0163548
3 -0.0938954 -0.0928977 0.1194555 0.0000000 -0.0103431 0.0398102
4 0.1082682 0.1241039 -0.1268618 0.0000000 0.0044653 -0.0121768
5 0.0000000 0.0000000 -0.0000000 0.2388242 0.0000000 0.0000000
6 -0.1009957 -0.0010194 -0.0023086 -0.0000000 0.0127045 -0.0331543
7 0.4086999 0.0056275 0.0147484 -0.0000000 -0.0331717 0.0429986
8 0.0056275 0.3030828 0.0041840 -0.0000000 0.0567520 -0.1421828
9 0.0147484 0.0041840 0.3098469 0.0000000 0.0120731 -0.0336927
10 -0.0000000 -0.0000000 0.0000000 0.3981798 0.0000000 -0.0000000
11 -0.0331717 0.0567520 0.0120731 0.0000000 1.0334351 -0.1007648
12 0.0429986 -0.1421828 -0.0336927 -0.0000000 -0.1007648 0.4077575
13 0.1438410 -0.2237456 -0.0446293 0.0000000 0.0018318 -0.0108568
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
1 -0.0000000 0.0130312 -0.0344909 -0.0193385 -0.0543251 0.0000000
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29 -0.0000000 0.0018915 -0.0121312 -0.0063652 0.3084606 -0.0000000
30 0.2596797 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.3972288
31 -0.0000000 -0.0090813 0.0342409 0.0130732 0.0471369 -0.0000000
32 -0.0000000 -0.0010650 0.0037085 -0.0030224 0.0022148 0.0000000
33 -0.0000000 0.0137517 -0.0509240 0.0475713 0.0411905 0.0000000
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35 -0.0000000 0.0016605 -0.0061590 0.0082692 0.0014449 0.0000000
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31 32 33 34 35 36
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41 0.0009918 0.0003941 0.0000000 0.0004045 0.0010884 -0.0003997
42 0.0003285 0.0005748 0.0000000 0.0002554 0.0005723 0.0000468
43 0.0005748 -0.0014766 0.0000000 0.0000242 0.0007739 -0.0004974
44 -0.0000000 0.0000000 -0.0377760 -0.0000000 -0.0000000 0.0000000
45 -0.0002554 -0.0000242 -0.0000000 0.0002167 -0.0001015 0.0000034
46 -0.0005723 -0.0007739 -0.0000000 -0.0001015 -0.0008793 0.0003128
47 -0.0000468 0.0004974 -0.0000000 0.0000034 0.0003128 -0.0002383
48 0.0448689 -0.0435518 0.0000000 -0.0570271 0.0142090 0.0125027
49 -0.1065317 0.1006448 0.0000000 0.1429167 -0.0441745 -0.0404596
50 -0.0954284 0.1234802 0.0000000 0.0682294 -0.0544332 -0.0145920
51 0.1190056 -0.1055499 -0.0000000 0.2654040 0.0143873 0.0592143
52 0.0000000 -0.0000000 0.3836019 0.0000000 0.0000000 -0.0000000
53 -0.0014632 0.0016735 0.0000000 0.0146088 -0.0561147 -0.0562828
54 0.0160300 -0.0168952 -0.0000000 -0.0480938 0.1411172 0.1407110
55 0.3099517 0.0063041 -0.0000000 0.0132850 0.2680676 -0.0742234
56 0.0063041 0.3107334 -0.0000000 -0.0602543 0.0665429 -0.2659841
57 -0.0000000 -0.0000000 0.4120320 -0.0000000 0.0000000 -0.0000000
58 0.0132850 -0.0602543 -0.0000000 0.2941526 -0.0456244 0.0706946
59 0.2680676 0.0665429 0.0000000 -0.0456244 0.2929761 -0.0802390
60 -0.0742234 -0.2659841 -0.0000000 0.0706946 -0.0802390 0.2945262
SCF energy in the final basis set = -382.3002403856
Total energy in the final basis set = -382.3002403856
Analysis of SCF Wavefunction
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
Beta MOs, Restricted
-- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag
-9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585
5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag
-0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag
-0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263
13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg
-0.216 -0.198 -0.160
2 Au 2 Bg 3 Bg
-- Virtual --
0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365
3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu
0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539
17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag
0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806
21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag
0.816
25 Bu
--------------------------------------------------------------
RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -10.018 -10.018 -10.008 -10.008 -10.007 -10.007
1 C 1 s 0.69897 0.69891 -0.03421 0.03463 -0.02640 0.01449
2 C 1 s 0.03190 0.03167 0.00338 -0.00331 0.00776 -0.00335
3 C 1 px -0.00138 -0.00104 0.00408 -0.00405 -0.00329 0.00221
4 C 1 py -0.00028 -0.00021 0.00066 -0.00062 0.00184 -0.00464
5 C 1 pz -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
6 C 2 s -0.01980 -0.02107 0.01419 -0.02036 -0.66726 0.65727
7 C 2 s -0.00816 -0.00729 0.00088 -0.00104 -0.03195 0.03156
8 C 2 px -0.00268 -0.00308 -0.00002 -0.00005 0.00180 -0.00185
9 C 2 py 0.00356 0.00340 -0.00021 0.00028 0.00144 -0.00116
10 C 2 pz -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
11 C 3 s 0.01833 -0.01943 -0.00932 -0.00950 0.21000 -0.24034
12 C 3 s 0.00811 -0.00721 -0.00066 -0.00037 0.01591 -0.01701
13 C 3 px -0.00106 0.00151 -0.00011 0.00006 0.00452 -0.00434
14 C 3 py -0.00432 0.00433 0.00016 0.00027 0.00051 -0.00046
15 C 3 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
16 C 4 s -0.69897 0.69891 0.03421 0.03463 0.02640 0.01449
17 C 4 s -0.03190 0.03167 -0.00338 -0.00331 -0.00776 -0.00335
18 C 4 px -0.00138 0.00104 0.00408 0.00405 -0.00329 -0.00221
19 C 4 py -0.00028 0.00021 0.00066 0.00062 0.00184 0.00464
20 C 4 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
21 C 5 s 0.01980 -0.02107 -0.01419 -0.02036 0.66726 0.65727
22 C 5 s 0.00816 -0.00729 -0.00088 -0.00104 0.03195 0.03156
23 C 5 px -0.00268 0.00308 -0.00002 0.00005 0.00180 0.00185
24 C 5 py 0.00356 -0.00340 -0.00021 -0.00028 0.00144 0.00116
25 C 5 pz -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
26 C 6 s -0.01833 -0.01943 0.00932 -0.00950 -0.21000 -0.24034
27 C 6 s -0.00811 -0.00721 0.00066 -0.00037 -0.01591 -0.01701
28 C 6 px -0.00106 -0.00151 -0.00011 -0.00006 0.00452 0.00434
29 C 6 py -0.00432 -0.00433 0.00016 -0.00027 0.00051 0.00046
30 C 6 pz 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
31 H 1 s 0.00035 0.00022 -0.00011 0.00014 0.00605 -0.00602
32 H 2 s -0.00035 0.00021 -0.00003 -0.00007 -0.00207 0.00225
33 H 3 s -0.00035 0.00022 0.00011 0.00014 -0.00605 -0.00602
34 H 4 s 0.00035 0.00021 0.00003 -0.00007 0.00207 0.00225
35 C 7 s 0.03381 -0.03446 0.69950 0.69932 0.01516 0.01522
36 C 7 s 0.00659 -0.00669 0.03061 0.03059 0.00081 0.00066
37 C 7 px 0.00379 -0.00384 -0.00135 -0.00136 -0.00005 -0.00009
38 C 7 py 0.00089 -0.00090 0.00105 0.00105 0.00005 -0.00004
39 C 7 pz -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
40 C 8 s 0.00004 -0.00002 -0.00557 -0.00556 -0.00075 -0.00023
41 C 8 s -0.00055 0.00056 -0.00779 -0.00779 -0.00029 -0.00019
42 C 8 px -0.00031 0.00032 -0.00323 -0.00322 -0.00014 -0.00010
43 C 8 py 0.00006 -0.00006 0.00336 0.00336 0.00006 0.00010
44 C 8 pz 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
45 H 5 s -0.00038 0.00039 -0.00637 -0.00636 -0.00019 -0.00017
46 H 6 s 0.00003 -0.00003 0.00020 0.00020 -0.00000 0.00000
47 H 7 s 0.00015 -0.00014 0.00017 0.00017 0.00010 -0.00011
48 C 9 s -0.03381 -0.03446 -0.69950 0.69932 -0.01516 0.01522
49 C 9 s -0.00659 -0.00669 -0.03061 0.03059 -0.00081 0.00066
50 C 9 px 0.00379 0.00384 -0.00135 0.00136 -0.00005 0.00009
51 C 9 py 0.00089 0.00090 0.00105 -0.00105 0.00005 0.00004
52 C 9 pz 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
53 C 10 s -0.00004 -0.00002 0.00557 -0.00556 0.00075 -0.00023
54 C 10 s 0.00055 0.00056 0.00779 -0.00779 0.00029 -0.00019
55 C 10 px -0.00031 -0.00032 -0.00323 0.00322 -0.00014 0.00010
56 C 10 py 0.00006 0.00006 0.00336 -0.00336 0.00006 -0.00010
57 C 10 pz -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
58 H 8 s 0.00038 0.00039 0.00637 -0.00636 0.00019 -0.00017
59 H 9 s -0.00003 -0.00003 -0.00020 0.00020 0.00000 0.00000
60 H 10 s -0.00015 -0.00014 -0.00017 0.00017 -0.00010 -0.00011
7 8 9 10 11 12
eigenvalues: -10.006 -10.005 -9.992 -9.992 -0.818 -0.755
1 C 1 s 0.01237 0.02753 0.00038 -0.00037 -0.10817 -0.10190
2 C 1 s -0.00408 -0.00726 0.00020 -0.00020 0.27108 0.26731
3 C 1 px 0.00053 0.00225 0.00004 -0.00005 -0.04920 0.02611
4 C 1 py 0.00495 0.00283 0.00004 -0.00005 -0.01067 -0.00396
5 C 1 pz -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
6 C 2 s -0.21154 0.24038 0.00064 -0.00024 -0.09908 -0.03615
7 C 2 s -0.00297 0.00442 -0.00010 0.00000 0.24694 0.09407
8 C 2 px -0.00406 0.00391 -0.00002 0.00010 -0.01381 0.06234
9 C 2 py -0.00058 0.00068 0.00003 -0.00001 -0.05897 -0.02747
10 C 2 pz 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000
11 C 3 s -0.66787 0.65757 0.00145 0.00138 -0.09962 0.04877
12 C 3 s -0.02791 0.02701 -0.00003 -0.00001 0.24812 -0.12686
13 C 3 px 0.00046 -0.00085 0.00015 0.00017 0.03487 0.04578
14 C 3 py 0.00112 -0.00085 -0.00000 0.00000 -0.04893 0.04859
15 C 3 pz -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
16 C 4 s -0.01237 0.02753 0.00038 0.00037 -0.10817 0.10190
17 C 4 s 0.00408 -0.00726 0.00020 0.00020 0.27108 -0.26731
18 C 4 px 0.00053 -0.00225 -0.00004 -0.00005 0.04920 0.02611
19 C 4 py 0.00495 -0.00283 -0.00004 -0.00005 0.01067 -0.00396
20 C 4 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
21 C 5 s 0.21154 0.24038 0.00064 0.00024 -0.09908 0.03615
22 C 5 s 0.00297 0.00442 -0.00010 -0.00000 0.24694 -0.09407
23 C 5 px -0.00406 -0.00391 0.00002 0.00010 0.01381 0.06234
24 C 5 py -0.00058 -0.00068 -0.00003 -0.00001 0.05897 -0.02747
25 C 5 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
26 C 6 s 0.66787 0.65757 0.00145 -0.00138 -0.09962 -0.04877
27 C 6 s 0.02791 0.02701 -0.00003 0.00001 0.24812 0.12686
28 C 6 px 0.00046 0.00085 -0.00015 0.00017 -0.03487 0.04578
29 C 6 py 0.00112 0.00085 0.00000 0.00000 0.04893 0.04859
30 C 6 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
31 H 1 s 0.00172 -0.00214 -0.00002 0.00001 0.04325 0.02421
32 H 2 s 0.00597 -0.00601 0.00016 0.00016 0.04440 -0.03526
33 H 3 s -0.00172 -0.00214 -0.00002 -0.00001 0.04325 -0.02421
34 H 4 s -0.00597 -0.00601 0.00016 -0.00016 0.04440 0.03526
35 C 7 s -0.00405 0.01466 0.00643 0.00642 -0.04363 0.11127
36 C 7 s -0.00027 0.00067 -0.00726 -0.00726 0.11198 -0.28995
37 C 7 px -0.00001 -0.00017 0.00320 0.00320 0.02459 -0.00182
38 C 7 py 0.00001 0.00005 -0.00332 -0.00332 0.01392 -0.04173
39 C 7 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
40 C 8 s 0.00125 -0.00167 0.70049 0.70049 -0.02298 0.08436
41 C 8 s 0.00017 -0.00037 0.03109 0.03109 0.05743 -0.21668
42 C 8 px 0.00011 -0.00020 0.00101 0.00101 0.01892 -0.05067
43 C 8 py 0.00006 0.00001 -0.00102 -0.00102 -0.01171 0.04050
44 C 8 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
45 H 5 s 0.00007 -0.00023 0.00009 0.00009 0.02189 -0.06452
46 H 6 s 0.00002 -0.00002 -0.00634 -0.00634 0.00934 -0.04452
47 H 7 s -0.00024 0.00024 -0.00636 -0.00636 0.01363 -0.05155
48 C 9 s 0.00405 0.01466 0.00643 -0.00642 -0.04363 -0.11127
49 C 9 s 0.00027 0.00067 -0.00726 0.00726 0.11198 0.28995
50 C 9 px -0.00001 0.00017 -0.00320 0.00320 -0.02459 -0.00182
51 C 9 py 0.00001 -0.00005 0.00332 -0.00332 -0.01392 -0.04173
52 C 9 pz 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
53 C 10 s -0.00125 -0.00167 0.70049 -0.70049 -0.02298 -0.08436
54 C 10 s -0.00017 -0.00037 0.03109 -0.03109 0.05743 0.21668
55 C 10 px 0.00011 0.00020 -0.00101 0.00101 -0.01892 -0.05067
56 C 10 py 0.00006 -0.00001 0.00102 -0.00102 0.01171 0.04050
57 C 10 pz 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
58 H 8 s -0.00007 -0.00023 0.00009 -0.00009 0.02189 0.06452
59 H 9 s -0.00002 -0.00002 -0.00634 0.00634 0.00934 0.04452
60 H 10 s 0.00024 0.00024 -0.00636 0.00636 0.01363 0.05155
13 14 15 16 17 18
eigenvalues: -0.721 -0.704 -0.670 -0.585 -0.561 -0.532
1 C 1 s -0.00360 0.01910 0.10214 -0.06220 0.06455 0.01027
2 C 1 s 0.01302 -0.05124 -0.27817 0.18165 -0.18995 -0.02608
3 C 1 px 0.09090 0.03037 0.05978 0.04765 -0.07589 0.11886
4 C 1 py 0.00683 -0.13012 0.02476 0.15196 0.16780 0.04982
5 C 1 pz -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
6 C 2 s 0.04328 0.13570 0.03989 -0.02197 -0.10874 0.04606
7 C 2 s -0.11193 -0.36276 -0.10928 0.06373 0.31814 -0.13953
8 C 2 px 0.03216 0.05060 -0.09669 0.17006 0.00400 0.00265
9 C 2 py 0.01834 0.00582 0.03860 -0.02138 0.08585 0.00663
10 C 2 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
11 C 3 s 0.03508 0.11683 -0.07772 0.09049 0.04310 -0.02471
12 C 3 s -0.09051 -0.31193 0.21246 -0.25785 -0.12634 0.07444
13 C 3 px -0.04873 -0.06808 -0.04326 0.00668 0.16830 -0.07443
14 C 3 py 0.00166 -0.03660 -0.06110 -0.05747 0.11398 -0.03209
15 C 3 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
16 C 4 s -0.00360 -0.01910 -0.10214 -0.06220 0.06455 -0.01027
17 C 4 s 0.01302 0.05124 0.27817 0.18165 -0.18995 0.02608
18 C 4 px -0.09090 0.03037 0.05978 -0.04765 0.07589 0.11886
19 C 4 py -0.00683 -0.13012 0.02476 -0.15196 -0.16780 0.04982
20 C 4 pz -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
21 C 5 s 0.04328 -0.13570 -0.03989 -0.02197 -0.10874 -0.04606
22 C 5 s -0.11193 0.36276 0.10928 0.06373 0.31814 0.13953
23 C 5 px -0.03216 0.05060 -0.09669 -0.17006 -0.00400 0.00265
24 C 5 py -0.01834 0.00582 0.03860 0.02138 -0.08585 0.00663
25 C 5 pz 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
26 C 6 s 0.03508 -0.11683 0.07772 0.09049 0.04310 0.02471
27 C 6 s -0.09051 0.31193 -0.21246 -0.25785 -0.12634 -0.07444
28 C 6 px 0.04873 -0.06808 -0.04326 -0.00668 -0.16830 -0.07443
29 C 6 py -0.00166 -0.03660 -0.06110 0.05747 -0.11398 -0.03209
30 C 6 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
31 H 1 s -0.02117 -0.09777 -0.03030 0.04170 0.16195 -0.04291
32 H 2 s -0.00957 -0.08563 0.05368 -0.12378 -0.05812 0.05578
33 H 3 s -0.02117 0.09777 0.03030 0.04170 0.16195 0.04291
34 H 4 s -0.00957 0.08563 -0.05368 -0.12378 -0.05812 -0.05578
35 C 7 s -0.12032 -0.00298 0.05575 -0.05468 0.01477 0.10004
36 C 7 s 0.31625 0.00951 -0.14670 0.16588 -0.04710 -0.30680
37 C 7 px -0.05892 0.01793 0.12075 0.09932 -0.09386 -0.03198
38 C 7 py 0.05482 -0.02162 -0.04388 -0.08954 -0.02371 0.12327
39 C 7 pz -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
40 C 8 s -0.12080 0.01258 0.10772 0.07006 -0.05147 -0.08049
41 C 8 s 0.31593 -0.03254 -0.29063 -0.20198 0.15328 0.24789
42 C 8 px 0.05371 -0.00583 -0.01638 0.03017 -0.05876 -0.08387
43 C 8 py -0.05407 -0.00304 0.03881 -0.04719 -0.00408 0.13530
44 C 8 pz -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
45 H 5 s 0.07540 0.01135 -0.03912 0.09163 0.01290 -0.17957
46 H 6 s 0.07462 -0.00740 -0.08563 -0.08098 0.08536 0.12520
47 H 7 s 0.07578 -0.01481 -0.07233 -0.09961 0.03890 0.16550
48 C 9 s -0.12032 0.00298 -0.05575 -0.05468 0.01477 -0.10004
49 C 9 s 0.31625 -0.00951 0.14670 0.16588 -0.04710 0.30680
50 C 9 px 0.05892 0.01793 0.12075 -0.09932 0.09386 -0.03198
51 C 9 py -0.05482 -0.02162 -0.04388 0.08954 0.02371 0.12327
52 C 9 pz -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
53 C 10 s -0.12080 -0.01258 -0.10772 0.07006 -0.05147 0.08049
54 C 10 s 0.31593 0.03254 0.29063 -0.20198 0.15328 -0.24789
55 C 10 px -0.05371 -0.00583 -0.01638 -0.03017 0.05876 -0.08387
56 C 10 py 0.05407 -0.00304 0.03881 0.04719 0.00408 0.13530
57 C 10 pz 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
58 H 8 s 0.07540 -0.01135 0.03912 0.09163 0.01290 0.17957
59 H 9 s 0.07462 0.00740 0.08563 -0.08098 0.08536 -0.12520
60 H 10 s 0.07578 0.01481 0.07233 -0.09961 0.03890 -0.16550
19 20 21 22 23 24
eigenvalues: -0.512 -0.462 -0.439 -0.410 -0.400 -0.397
1 C 1 s 0.05131 -0.03666 0.01118 0.07481 0.00641 -0.01893
2 C 1 s -0.14826 0.12083 -0.04071 -0.25184 -0.02560 0.06216
3 C 1 px 0.14364 0.12577 -0.13083 0.06861 -0.10340 0.01179
4 C 1 py -0.01735 0.06361 0.14526 0.00001 -0.24720 0.01109
5 C 1 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
6 C 2 s -0.00933 -0.01338 -0.01384 -0.04424 -0.01479 0.02537
7 C 2 s 0.03491 0.05249 0.04567 0.15432 0.05219 -0.08474
8 C 2 px -0.09027 0.15601 0.20131 0.00207 -0.09257 0.06472
9 C 2 py 0.18365 0.13081 -0.00791 0.22211 0.14880 0.00069
10 C 2 pz 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
11 C 3 s -0.05285 0.02260 0.03530 0.04092 0.03562 -0.01998
12 C 3 s 0.16833 -0.06299 -0.11507 -0.14386 -0.11627 0.07309
13 C 3 px -0.04593 -0.15021 -0.13000 0.13880 0.05348 -0.12114
14 C 3 py 0.19567 0.06993 -0.09957 -0.19688 0.21743 0.02813
15 C 3 pz 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
16 C 4 s 0.05131 -0.03666 -0.01118 -0.07481 -0.00641 -0.01893
17 C 4 s -0.14826 0.12083 0.04071 0.25184 0.02560 0.06216
18 C 4 px -0.14364 -0.12577 -0.13083 0.06861 -0.10340 -0.01179
19 C 4 py 0.01735 -0.06361 0.14526 0.00001 -0.24720 -0.01109
20 C 4 pz 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
21 C 5 s -0.00933 -0.01338 0.01384 0.04424 0.01479 0.02537
22 C 5 s 0.03491 0.05249 -0.04567 -0.15432 -0.05219 -0.08474
23 C 5 px 0.09027 -0.15601 0.20131 0.00207 -0.09257 -0.06472
24 C 5 py -0.18365 -0.13081 -0.00791 0.22211 0.14880 -0.00069
25 C 5 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
26 C 6 s -0.05285 0.02260 -0.03530 -0.04092 -0.03562 -0.01998
27 C 6 s 0.16833 -0.06299 0.11507 0.14386 0.11627 0.07309
28 C 6 px 0.04593 0.15021 -0.13000 0.13880 0.05348 0.12114
29 C 6 py -0.19567 -0.06993 -0.09957 -0.19688 0.21743 -0.02813
30 C 6 pz -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
31 H 1 s 0.10291 0.13197 0.06792 0.24223 0.11658 -0.01644
32 H 2 s 0.16511 0.09120 -0.03191 -0.26532 0.07450 0.10633
33 H 3 s 0.10291 0.13197 -0.06792 -0.24223 -0.11658 -0.01644
34 H 4 s 0.16511 0.09120 0.03191 0.26532 -0.07450 0.10633
35 C 7 s -0.05922 0.04250 -0.01902 0.01121 -0.00246 0.02333
36 C 7 s 0.18104 -0.13246 0.05590 -0.03177 0.01847 -0.06117
37 C 7 px 0.00805 0.18281 0.07518 0.04699 0.19497 0.07709
38 C 7 py -0.06833 0.10505 0.21754 0.01647 -0.03488 -0.28200
39 C 7 pz 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
40 C 8 s 0.05503 -0.01433 0.01226 -0.01313 0.00074 0.00731
41 C 8 s -0.17317 0.05461 -0.04867 0.04735 0.00934 -0.00593
42 C 8 px 0.08200 0.02300 0.23642 -0.09951 0.04522 -0.32752
43 C 8 py -0.07739 0.20669 0.04163 -0.01088 0.23941 0.06748
44 C 8 pz -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
45 H 5 s 0.11427 -0.14835 -0.14449 -0.05253 -0.00263 0.17587
46 H 6 s -0.10578 -0.02018 -0.19271 0.09950 -0.07256 0.24437
47 H 7 s -0.08930 0.17403 0.04660 -0.03783 0.20356 0.00549
48 C 9 s -0.05922 0.04250 0.01902 -0.01121 0.00246 0.02333
49 C 9 s 0.18104 -0.13246 -0.05590 0.03177 -0.01847 -0.06117
50 C 9 px -0.00805 -0.18281 0.07518 0.04699 0.19497 -0.07709
51 C 9 py 0.06833 -0.10505 0.21754 0.01647 -0.03488 0.28200
52 C 9 pz 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
53 C 10 s 0.05503 -0.01433 -0.01226 0.01313 -0.00074 0.00731
54 C 10 s -0.17317 0.05461 0.04867 -0.04735 -0.00934 -0.00593
55 C 10 px -0.08200 -0.02300 0.23642 -0.09951 0.04522 0.32752
56 C 10 py 0.07739 -0.20669 0.04163 -0.01088 0.23941 -0.06748
57 C 10 pz 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
58 H 8 s 0.11427 -0.14835 0.14449 0.05253 0.00263 0.17587
59 H 9 s -0.10578 -0.02018 0.19271 -0.09950 0.07256 0.24437
60 H 10 s -0.08930 0.17403 -0.04660 0.03783 -0.20356 0.00549
25 26 27 28 29 30
eigenvalues: -0.376 -0.358 -0.349 -0.330 -0.305 -0.295
1 C 1 s -0.00174 -0.00462 -0.02696 -0.00000 -0.01199 -0.00335
2 C 1 s 0.00899 0.01782 0.09523 0.00000 0.05570 0.00809
3 C 1 px 0.12541 0.13136 0.01911 -0.00000 0.27749 -0.13658
4 C 1 py -0.04088 -0.16597 -0.09188 0.00000 0.07878 0.28670
5 C 1 pz -0.00000 0.00000 0.00000 0.33607 -0.00000 -0.00000
6 C 2 s 0.03384 0.01398 -0.00080 -0.00000 0.01099 -0.00770
7 C 2 s -0.10756 -0.05023 0.01225 0.00000 -0.03627 0.01889
8 C 2 px 0.13918 -0.23825 0.12336 0.00000 -0.00051 0.17364
9 C 2 py 0.28701 0.04332 0.13962 -0.00000 0.06824 -0.24264
10 C 2 pz -0.00000 0.00000 0.00000 0.30140 0.00000 -0.00000
11 C 3 s 0.00768 -0.00903 0.00057 -0.00000 -0.01521 0.00888
12 C 3 s -0.01996 0.02869 -0.00007 0.00000 0.05051 -0.01957
13 C 3 px -0.23700 0.20041 -0.14528 -0.00000 0.04062 -0.12445
14 C 3 py 0.14755 0.09216 -0.06521 0.00000 -0.13827 0.24644
15 C 3 pz -0.00000 0.00000 0.00000 0.30133 0.00000 -0.00000
16 C 4 s 0.00174 0.00462 -0.02696 0.00000 0.01199 -0.00335
17 C 4 s -0.00899 -0.01782 0.09523 -0.00000 -0.05570 0.00809
18 C 4 px 0.12541 0.13136 -0.01911 -0.00000 0.27749 0.13658
19 C 4 py -0.04088 -0.16597 0.09188 0.00000 0.07878 -0.28670
20 C 4 pz -0.00000 0.00000 0.00000 0.33607 0.00000 -0.00000
21 C 5 s -0.03384 -0.01398 -0.00080 -0.00000 -0.01099 -0.00770
22 C 5 s 0.10756 0.05023 0.01225 -0.00000 0.03627 0.01889
23 C 5 px 0.13918 -0.23825 -0.12336 0.00000 -0.00051 -0.17364
24 C 5 py 0.28701 0.04332 -0.13962 0.00000 0.06824 0.24264
25 C 5 pz -0.00000 0.00000 0.00000 0.30140 -0.00000 -0.00000
26 C 6 s -0.00768 0.00903 0.00057 0.00000 0.01521 0.00888
27 C 6 s 0.01996 -0.02869 -0.00007 0.00000 -0.05051 -0.01957
28 C 6 px -0.23700 0.20041 0.14528 -0.00000 0.04062 0.12445
29 C 6 py 0.14755 0.09216 0.06521 -0.00000 -0.13827 -0.24644
30 C 6 pz -0.00000 0.00000 0.00000 0.30133 -0.00000 -0.00000
31 H 1 s 0.22128 -0.04679 0.15316 -0.00000 0.03072 -0.19178
32 H 2 s 0.21116 -0.04501 -0.00324 0.00000 -0.06207 0.28435
33 H 3 s -0.22128 0.04679 0.15316 -0.00000 -0.03072 -0.19178
34 H 4 s -0.21116 0.04501 -0.00324 -0.00000 0.06207 0.28435
35 C 7 s -0.00186 -0.00103 0.01873 -0.00000 0.00386 0.00707
36 C 7 s -0.00069 -0.01630 -0.07616 0.00000 -0.01780 -0.03613
37 C 7 px -0.13564 -0.15060 -0.06887 0.00000 -0.21072 -0.10897
38 C 7 py 0.00400 0.24019 0.17575 -0.00000 -0.17035 0.05890
39 C 7 pz -0.00000 0.00000 -0.00000 0.15677 0.00000 0.00000
40 C 8 s 0.00477 -0.02152 -0.00823 0.00000 -0.00274 -0.00635
41 C 8 s -0.02448 0.05709 0.01932 -0.00000 0.00668 0.01551
42 C 8 px 0.00187 0.20831 -0.11392 -0.00000 0.18436 0.05575
43 C 8 py -0.14706 -0.16214 -0.28707 0.00000 0.16146 -0.11735
44 C 8 pz -0.00000 0.00000 -0.00000 0.08650 0.00000 0.00000
45 H 5 s 0.01163 -0.18418 -0.18185 0.00000 0.22618 -0.06911
46 H 6 s 0.01287 -0.12514 0.17403 0.00000 -0.23177 -0.02507
47 H 7 s -0.10352 -0.08410 -0.27476 0.00000 0.22139 -0.05202
48 C 9 s 0.00186 0.00103 0.01873 -0.00000 -0.00386 0.00707
49 C 9 s 0.00069 0.01630 -0.07616 -0.00000 0.01780 -0.03613
50 C 9 px -0.13564 -0.15060 0.06887 0.00000 -0.21072 0.10897
51 C 9 py 0.00400 0.24019 -0.17575 -0.00000 -0.17035 -0.05890
52 C 9 pz -0.00000 0.00000 -0.00000 0.15677 0.00000 -0.00000
53 C 10 s -0.00477 0.02152 -0.00823 -0.00000 0.00274 -0.00635
54 C 10 s 0.02448 -0.05709 0.01932 0.00000 -0.00668 0.01551
55 C 10 px 0.00187 0.20831 0.11392 -0.00000 0.18436 -0.05575
56 C 10 py -0.14706 -0.16214 0.28707 0.00000 0.16146 0.11735
57 C 10 pz -0.00000 0.00000 -0.00000 0.08650 0.00000 -0.00000
58 H 8 s -0.01163 0.18418 -0.18185 -0.00000 -0.22618 -0.06911
59 H 9 s -0.01287 0.12514 0.17403 -0.00000 0.23177 -0.02507
60 H 10 s 0.10352 0.08410 -0.27476 0.00000 -0.22139 -0.05202
31 32 33 34 35 36
eigenvalues: -0.281 -0.263 -0.216 -0.198 -0.160 0.050
1 C 1 s 0.00910 0.00000 -0.00000 -0.00000 -0.00000 0.00000
2 C 1 s -0.05273 -0.00000 0.00000 0.00000 0.00000 -0.00000
3 C 1 px -0.25749 -0.00000 0.00000 0.00000 -0.00000 0.00000
4 C 1 py -0.13572 -0.00000 0.00000 0.00000 0.00000 -0.00000
5 C 1 pz -0.00000 0.34355 -0.02082 0.01752 -0.39029 0.44920
6 C 2 s 0.00532 -0.00000 -0.00000 -0.00000 0.00000 0.00000
7 C 2 s -0.01425 0.00000 -0.00000 -0.00000 -0.00000 0.00000
8 C 2 px 0.22312 0.00000 -0.00000 -0.00000 -0.00000 0.00000
9 C 2 py 0.07874 -0.00000 -0.00000 -0.00000 0.00000 0.00000
10 C 2 pz 0.00000 0.13139 -0.16425 0.46935 -0.20691 -0.22850
11 C 3 s 0.00192 0.00000 0.00000 0.00000 0.00000 -0.00000
12 C 3 s -0.00757 -0.00000 -0.00000 -0.00000 0.00000 0.00000
13 C 3 px -0.21812 -0.00000 0.00000 0.00000 0.00000 0.00000
14 C 3 py -0.16425 0.00000 0.00000 0.00000 0.00000 -0.00000
15 C 3 pz 0.00000 -0.14114 -0.15750 0.45079 0.24185 -0.28724
16 C 4 s 0.00910 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
17 C 4 s -0.05273 -0.00000 0.00000 0.00000 0.00000 0.00000
18 C 4 px 0.25749 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
19 C 4 py 0.13572 -0.00000 0.00000 0.00000 -0.00000 -0.00000
20 C 4 pz 0.00000 -0.34355 -0.02082 -0.01752 0.39029 0.44920
21 C 5 s 0.00532 -0.00000 0.00000 0.00000 0.00000 0.00000
22 C 5 s -0.01425 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
23 C 5 px -0.22312 -0.00000 0.00000 0.00000 0.00000 -0.00000
24 C 5 py -0.07874 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
25 C 5 pz -0.00000 -0.13139 -0.16425 -0.46935 0.20691 -0.22850
26 C 6 s 0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
27 C 6 s -0.00757 -0.00000 0.00000 0.00000 0.00000 0.00000
28 C 6 px 0.21812 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
29 C 6 py 0.16425 -0.00000 0.00000 0.00000 0.00000 -0.00000
30 C 6 pz -0.00000 0.14114 -0.15750 -0.45079 -0.24185 -0.28724
31 H 1 s 0.18102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
32 H 2 s 0.05431 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
33 H 3 s 0.18102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
34 H 4 s 0.05431 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
35 C 7 s 0.02231 0.00000 -0.00000 -0.00000 0.00000 0.00000
36 C 7 s -0.09262 -0.00000 0.00000 0.00000 0.00000 -0.00000
37 C 7 px -0.26999 -0.00000 0.00000 0.00000 -0.00000 -0.00000
38 C 7 py -0.11477 0.00000 0.00000 0.00000 0.00000 -0.00000
39 C 7 pz 0.00000 -0.37184 0.41842 0.00047 -0.23120 0.27338
40 C 8 s -0.00366 -0.00000 0.00000 0.00000 0.00000 0.00000
41 C 8 s 0.00635 -0.00000 0.00000 0.00000 -0.00000 -0.00000
42 C 8 px 0.12880 0.00000 -0.00000 -0.00000 -0.00000 0.00000
43 C 8 py 0.03664 0.00000 -0.00000 -0.00000 0.00000 0.00000
44 C 8 pz 0.00000 -0.28067 0.42385 0.01339 -0.38203 -0.44192
45 H 5 s 0.16905 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
46 H 6 s -0.15583 -0.00000 0.00000 0.00000 0.00000 0.00000
47 H 7 s 0.11510 0.00000 -0.00000 -0.00000 -0.00000 0.00000
48 C 9 s 0.02231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
49 C 9 s -0.09262 0.00000 0.00000 -0.00000 0.00000 0.00000
50 C 9 px 0.26999 0.00000 -0.00000 -0.00000 0.00000 0.00000
51 C 9 py 0.11477 -0.00000 -0.00000 0.00000 -0.00000 0.00000
52 C 9 pz 0.00000 0.37184 0.41842 -0.00047 0.23120 0.27338
53 C 10 s -0.00366 0.00000 -0.00000 -0.00000 0.00000 -0.00000
54 C 10 s 0.00635 -0.00000 0.00000 0.00000 -0.00000 0.00000
55 C 10 px -0.12880 0.00000 -0.00000 -0.00000 0.00000 0.00000
56 C 10 py -0.03664 -0.00000 -0.00000 0.00000 -0.00000 0.00000
57 C 10 pz 0.00000 0.28067 0.42385 -0.01339 0.38203 -0.44192
58 H 8 s 0.16905 0.00000 -0.00000 -0.00000 0.00000 -0.00000
59 H 9 s -0.15583 -0.00000 0.00000 0.00000 0.00000 -0.00000
60 H 10 s 0.11510 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
37 38 39 40
eigenvalues: 0.091 0.116 0.181 0.280
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 -0.03632 -0.02545 -0.49366 0.54743
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 0.58645 0.21679 0.17639 -0.47771
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 -0.55164 -0.20908 0.20663 0.47986
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 -0.03632 0.02545 -0.49366 -0.54743
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 0.58645 -0.21679 0.17639 0.47771
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 -0.55164 0.20908 0.20663 -0.47986
31 H 1 s 0.00000 -0.00000 -0.00000 -0.00000
32 H 2 s -0.00000 -0.00000 0.00000 -0.00000
33 H 3 s 0.00000 -0.00000 -0.00000 -0.00000
34 H 4 s -0.00000 -0.00000 -0.00000 -0.00000
35 C 7 s -0.00000 0.00000 0.00000 0.00000
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 0.00134 0.53554 0.52161 0.26096
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 0.01863 -0.53512 -0.38592 -0.14301
45 H 5 s -0.00000 -0.00000 0.00000 -0.00000
46 H 6 s -0.00000 -0.00000 0.00000 -0.00000
47 H 7 s -0.00000 0.00000 0.00000 0.00000
48 C 9 s 0.00000 0.00000 -0.00000 0.00000
49 C 9 s -0.00000 -0.00000 0.00000 -0.00000
50 C 9 px 0.00000 0.00000 0.00000 0.00000
51 C 9 py -0.00000 -0.00000 0.00000 0.00000
52 C 9 pz 0.00134 -0.53554 0.52161 -0.26096
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 0.01863 0.53512 -0.38592 0.14301
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
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 C -0.004103
2 C -0.079223
3 C -0.077225
4 C -0.004103
5 C -0.079223
6 C -0.077225
7 H 0.078754
8 H 0.079729
9 H 0.078754
10 H 0.079729
11 C -0.075278
12 C -0.156380
13 H 0.078811
14 H 0.078363
15 H 0.076553
16 C -0.075278
17 C -0.156380
18 H 0.078811
19 H 0.078363
20 H 0.076553
----------------------------------------
Sum of atomic charges = 0.000000
Compute ChElPG charges using a head room of 2.80 A and a grid spacing of 0.300 A
Total Grid Volume 13360.8213796 A^3
ChElPG fitting will utilize 104334 grid points
cpu 3.34 wall 3.34
CHELPG time 3.58 (cpu) 3.59 (wall)
Ground-State ChElPG Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 C 0.174386
2 C -0.195945
3 C -0.115077
4 C 0.167133
5 C -0.188797
6 C -0.124902
7 H 0.101024
8 H 0.101579
9 H 0.099289
10 H 0.105133
11 C -0.126882
12 C -0.251157
13 H 0.100197
14 H 0.110012
15 H 0.106810
16 C -0.128784
17 C -0.249935
18 H 0.100126
19 H 0.109821
20 H 0.105969
----------------------------------------
Sum of atomic charges = -0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -50.9640 XY -0.1110 YY -50.1435
XZ 0.0000 YZ -0.0000 ZZ -58.5742
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 -1811.1528 XXXY 0.4935 XXYY -358.4244
XYYY 3.4676 YYYY -329.5812 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -356.7118 XYZZ -0.0671 YYZZ -72.1348
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456
-----------------------------------------------------------------
Archival summary:
1\1\copper\SP\ProcedureUnspecified\STO-3G\1010\eric\WedDec3123:31:062014WedDec3123:31:062014\0\\#,ProcedureUnspecified,STO-3G,\\0,1\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: 29.11s(wall), 29.04s(cpu)
Wed Dec 31 23:31:06 2014
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* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
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