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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-3412.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 3413.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=PhCCCC_un_sp_b.chk
%mem=6GB
%nproc=8
Will use up to 8 processors via shared memory.
---------------------------------------------
#p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1)
---------------------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=2,25=1,30=1,33=1,36=-1,74=-5,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 4 10:53:08 2018, MaxMem= 805306368 cpu: 0.5 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l101.exe)
-------
Notitle
-------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 2
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
H 2 B5 1 A4 5 D3 0
H 3 B6 2 A5 1 D4 0
H 5 B7 4 A6 3 D5 0
C 4 B8 3 A7 2 D6 0
C 9 B9 4 A8 3 D7 0
H 10 B10 9 A9 4 D8 0
H 9 B11 4 A10 3 D9 0
H 10 B12 9 A11 4 D10 0
C 1 B13 2 A12 3 D11 0
H 14 B14 1 A13 2 D12 0
C 14 B15 1 A14 2 D13 0
H 16 B16 14 A15 1 D14 0
H 16 B17 14 A16 1 D15 0
C 5 B18 4 A17 3 D16 0
H 19 B19 5 A18 4 D17 0
Variables:
B1 1.42115
B2 1.40217
B3 1.42245
B4 1.42115
B5 1.09762
B6 1.09866
B7 1.09762
B8 1.49761
B9 1.34427
B10 1.09599
B11 1.10041
B12 1.09623
B13 1.49761
B14 1.10041
B15 1.34427
B16 1.09599
B17 1.09623
B18 1.40217
B19 1.09866
A1 120.85705
A2 121.35373
A3 117.78922
A4 119.76456
A5 119.62884
A6 119.76456
A7 119.17162
A8 126.59341
A9 122.64703
A10 114.43382
A11 121.22829
A12 123.03917
A13 114.43382
A14 126.59341
A15 122.64703
A16 121.22829
A17 120.85705
A18 119.62884
D1 0.
D2 0.
D3 180.
D4 180.
D5 180.
D6 180.
D7 180.
D8 0.
D9 0.
D10 180.
D11 180.
D12 180.
D13 0.
D14 0.
D15 180.
D16 0.
D17 180.
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 1 1 1 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 1 1 1 12 1 12 1 1 12 1
AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 1 1 0 1 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Leave Link 101 at Wed Apr 4 10:53:08 2018, MaxMem= 805306368 cpu: 1.0 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.421154
3 6 0 1.203695 0.000000 2.140325
4 6 0 2.462090 0.000000 1.477152
5 6 0 2.462090 0.000000 0.055998
6 1 0 -0.952813 0.000000 1.966053
7 1 0 1.180146 0.000000 3.238735
8 1 0 3.414904 0.000000 -0.488901
9 6 0 3.717531 0.000000 2.293665
10 6 0 4.977755 0.000000 1.825807
11 1 0 5.210853 0.000000 0.754892
12 1 0 3.552880 0.000000 3.381684
13 1 0 5.836811 0.000000 2.506791
14 6 0 -1.255441 0.000000 -0.816513
15 1 0 -1.090790 0.000000 -1.904532
16 6 0 -2.515665 0.000000 -0.348656
17 1 0 -2.748763 0.000000 0.722260
18 1 0 -3.374721 0.000000 -1.029640
19 6 0 1.258395 0.000000 -0.663174
20 1 0 1.281944 0.000000 -1.761584
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.421154 0.000000
3 C 2.455580 1.402173 0.000000
4 C 2.871213 2.462727 1.422448 0.000000
5 C 2.462727 2.815233 2.434744 1.421154 0.000000
6 H 2.184769 1.097619 2.163539 3.449723 3.912784
7 H 3.447049 2.167106 1.098662 2.178660 3.431209
8 H 3.449723 3.912784 3.435444 2.184769 1.097619
9 C 4.368173 3.818548 2.518508 1.497607 2.565791
10 C 5.302039 4.994176 3.787143 2.539711 3.075841
11 H 5.265250 5.253275 4.239899 2.842069 2.836221
12 H 4.904971 4.057910 2.656998 2.194781 3.500001
13 H 6.352351 5.936916 4.647587 3.528300 4.170747
14 C 1.497607 2.565791 3.845809 4.368173 3.818548
15 H 2.194781 3.500001 4.650326 4.904971 4.057910
16 C 2.539711 3.075841 4.475340 5.302039 4.994176
17 H 2.842069 2.836221 4.199147 5.265250 5.253275
18 H 3.528300 4.170747 5.568714 6.352351 5.936916
19 C 1.422448 2.434744 2.804033 2.455580 1.402173
20 H 2.178660 3.431209 3.902693 3.447049 2.167106
6 7 8 9 10
6 H 0.000000
7 H 2.483795 0.000000
8 H 5.010364 4.346195 0.000000
9 C 4.681821 2.707671 2.798974 0.000000
10 C 5.932227 4.051938 2.792916 1.344268 0.000000
11 H 6.281536 4.734562 2.184595 2.144256 1.095990
12 H 4.722847 2.377036 3.873043 1.100407 2.109744
13 H 6.811123 4.713839 3.852247 2.129970 1.096228
14 C 2.798974 4.730446 4.681821 5.865463 6.770125
15 H 3.873043 5.622308 4.722847 6.383166 7.123389
16 C 2.792916 5.150572 5.932227 6.770125 7.802541
17 H 2.184595 4.665723 6.281536 6.654493 7.804928
18 H 3.852247 6.242262 6.811123 7.832266 8.827086
19 C 3.435444 3.902693 2.163539 3.845809 4.475340
20 H 4.346195 5.001355 2.483795 4.730446 5.150572
11 12 13 14 15
11 H 0.000000
12 H 3.106270 0.000000
13 H 1.860369 2.445768 0.000000
14 C 6.654493 6.383166 7.832266 0.000000
15 H 6.839828 7.036174 8.212882 1.100407 0.000000
16 C 7.804928 7.123389 8.827086 1.344268 2.109744
17 H 7.959684 6.839828 8.769073 2.144256 3.106270
18 H 8.769073 8.212882 9.867050 2.129970 2.445768
19 C 4.199147 4.650326 5.568714 2.518508 2.656998
20 H 4.665723 5.622308 6.242262 2.707671 2.377036
16 17 18 19 20
16 C 0.000000
17 H 1.095990 0.000000
18 H 1.096228 1.860369 0.000000
19 C 3.787143 4.239899 4.647587 0.000000
20 H 4.051938 4.734562 4.713839 1.098662 0.000000
Stoichiometry C10H10(1+,2)
Framework group C2H[SGH(C10H10)]
Deg. of freedom 19
Full point group C2H NOp 4
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 -1.410087 0.000000
2 6 0 -1.064752 -0.920700 0.000000
3 6 0 -1.325434 0.457029 -0.000000
4 6 0 -0.269481 1.410087 0.000000
5 6 0 1.064752 0.920700 0.000000
6 1 0 -1.904434 -1.627596 0.000000
7 1 0 -2.364772 0.813167 -0.000000
8 1 0 1.904434 1.627596 0.000000
9 6 0 -0.603732 2.869917 -0.000000
10 6 0 0.269481 3.891952 -0.000000
11 1 0 1.355166 3.742014 -0.000000
12 1 0 -1.681904 3.090005 -0.000000
13 1 0 -0.074029 4.932969 -0.000000
14 6 0 0.603732 -2.869917 -0.000000
15 1 0 1.681904 -3.090005 -0.000000
16 6 0 -0.269481 -3.891952 -0.000000
17 1 0 -1.355166 -3.742014 -0.000000
18 1 0 0.074029 -4.932969 -0.000000
19 6 0 1.325434 -0.457029 0.000000
20 1 0 2.364772 -0.813167 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6264912 0.6849396 0.5966127
Leave Link 202 at Wed Apr 4 10:53:08 2018, MaxMem= 805306368 cpu: 0.1 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Coordinates in L301:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.269481 -1.410087 0.000000
2 6 0 -1.064752 -0.920700 0.000000
3 6 0 -1.325434 0.457029 -0.000000
4 6 0 -0.269481 1.410087 0.000000
5 6 0 1.064752 0.920700 0.000000
6 1 0 -1.904434 -1.627596 0.000000
7 1 0 -2.364772 0.813167 -0.000000
8 1 0 1.904434 1.627596 0.000000
9 6 0 -0.603732 2.869917 -0.000000
10 6 0 0.269481 3.891952 -0.000000
11 1 0 1.355166 3.742014 -0.000000
12 1 0 -1.681904 3.090005 -0.000000
13 1 0 -0.074029 4.932969 -0.000000
14 6 0 0.603732 -2.869917 -0.000000
15 1 0 1.681904 -3.090005 -0.000000
16 6 0 -0.269481 -3.891952 -0.000000
17 1 0 -1.355166 -3.742014 -0.000000
18 1 0 0.074029 -4.932969 -0.000000
19 6 0 1.325434 -0.457029 0.000000
20 1 0 2.364772 -0.813167 0.000000
---------------------------------------------------------------------
FixB: optimizing general contractions.
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
IA= 1 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 1 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 2 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 3 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 4 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 5 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 6 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 7 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 8 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 9 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 10 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 11 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 12 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 13 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 14 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 15 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 16 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 17 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 18 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 19 ShT= 1 ShC= 0 NL= 1 NS= 0.
IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
IA= 20 ShT= 0 ShC= 0 NL= 1 NS= 0.
IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0.
LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000
LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 1.000000
LdAtmC: AtmChg= 6.000000 1.000000 1.000000 6.000000 1.000000
AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000
AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000
NEqShl:
1 2 3 4
1 1 7 1 7
2 2 8 2 8
3 3 9 3 9
4 4 10 4 10
5 5 28 5 28
6 6 29 6 29
7 7 1 7 1
8 8 2 8 2
9 9 3 9 3
10 10 4 10 4
11 11 13 11 13
12 12 30 12 30
13 13 11 13 11
14 14 21 14 21
15 15 22 15 22
16 16 24 16 24
17 17 25 17 25
18 18 26 18 26
19 19 23 19 23
20 20 27 20 27
21 21 14 21 14
22 22 15 22 15
23 23 19 23 19
24 24 16 24 16
25 25 17 25 17
26 26 18 26 18
27 27 20 27 20
28 28 5 28 5
29 29 6 29 6
30 30 12 30 12
NEqBas:
1 2 3 4
1 1 16 1 16
2 2 17 2 17
3 3 -18 3 -18
4 4 -19 4 -19
5 5 20 -5 -20
6 6 21 6 21
7 7 22 7 22
8 8 -23 8 -23
9 9 -24 9 -24
10 10 25 -10 -25
11 11 55 11 55
12 12 56 12 56
13 13 -57 13 -57
14 14 -58 14 -58
15 15 59 -15 -59
16 16 1 16 1
17 17 2 17 2
18 18 -3 18 -3
19 19 -4 19 -4
20 20 5 -20 -5
21 21 6 21 6
22 22 7 22 7
23 23 -8 23 -8
24 24 -9 24 -9
25 25 10 -25 -10
26 26 28 26 28
27 27 60 27 60
28 28 26 28 26
29 29 42 29 42
30 30 43 30 43
31 31 -44 31 -44
32 32 -45 32 -45
33 33 46 -33 -46
34 34 48 34 48
35 35 49 35 49
36 36 -50 36 -50
37 37 -51 37 -51
38 38 52 -38 -52
39 39 53 39 53
40 40 47 40 47
41 41 54 41 54
42 42 29 42 29
43 43 30 43 30
44 44 -31 44 -31
45 45 -32 45 -32
46 46 33 -46 -33
47 47 40 47 40
48 48 34 48 34
49 49 35 49 35
50 50 -36 50 -36
51 51 -37 51 -37
52 52 38 -52 -38
53 53 39 53 39
54 54 41 54 41
55 55 11 55 11
56 56 12 56 12
57 57 -13 57 -13
58 58 -14 58 -14
59 59 15 -59 -15
60 60 27 60 27
There are 25 symmetry adapted cartesian basis functions of AG symmetry.
1 1 16 16 1
2 2 17 17 2
3 3 -18 -18 3
4 4 -19 -19 4
5 6 21 21 6
6 7 22 22 7
7 8 -23 -23 8
8 9 -24 -24 9
9 11 55 55 11
10 12 56 56 12
11 13 -57 -57 13
12 14 -58 -58 14
13 26 28 28 26
14 27 60 60 27
15 29 42 42 29
16 30 43 43 30
17 31 -44 -44 31
18 32 -45 -45 32
19 34 48 48 34
20 35 49 49 35
21 36 -50 -50 36
22 37 -51 -51 37
23 39 53 53 39
24 40 47 47 40
25 41 54 54 41
There are 5 symmetry adapted cartesian basis functions of BG symmetry.
26 5 -20 -20 5
27 10 -25 -25 10
28 15 -59 -59 15
29 33 -46 -46 33
30 38 -52 -52 38
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
31 5 20 20 5
32 10 25 25 10
33 15 59 59 15
34 33 46 46 33
35 38 52 52 38
There are 25 symmetry adapted cartesian basis functions of BU symmetry.
36 1 -16 -16 1
37 2 -17 -17 2
38 3 18 18 3
39 4 19 19 4
40 6 -21 -21 6
41 7 -22 -22 7
42 8 23 23 8
43 9 24 24 9
44 11 -55 -55 11
45 12 -56 -56 12
46 13 57 57 13
47 14 58 58 14
48 26 -28 -28 26
49 27 -60 -60 27
50 29 -42 -42 29
51 30 -43 -43 30
52 31 44 44 31
53 32 45 45 32
54 34 -48 -48 34
55 35 -49 -49 35
56 36 50 50 36
57 37 51 51 37
58 39 -53 -53 39
59 40 -47 -47 40
60 41 -54 -54 41
Order= 1 4 2 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 4 1 -1 1 -1
3 2 1 -1 -1 1
4 3 1 1 -1 -1
NEqShl:
1 2 3 4
1 1 7 1 7
2 2 8 2 8
3 3 9 3 9
4 4 10 4 10
5 5 28 5 28
6 6 29 6 29
7 7 1 7 1
8 8 2 8 2
9 9 3 9 3
10 10 4 10 4
11 11 13 11 13
12 12 30 12 30
13 13 11 13 11
14 14 21 14 21
15 15 22 15 22
16 16 24 16 24
17 17 25 17 25
18 18 26 18 26
19 19 23 19 23
20 20 27 20 27
21 21 14 21 14
22 22 15 22 15
23 23 19 23 19
24 24 16 24 16
25 25 17 25 17
26 26 18 26 18
27 27 20 27 20
28 28 5 28 5
29 29 6 29 6
30 30 12 30 12
NEqBas:
1 2 3 4
1 1 16 1 16
2 2 17 2 17
3 3 -18 3 -18
4 4 -19 4 -19
5 5 20 -5 -20
6 6 21 6 21
7 7 22 7 22
8 8 -23 8 -23
9 9 -24 9 -24
10 10 25 -10 -25
11 11 55 11 55
12 12 56 12 56
13 13 -57 13 -57
14 14 -58 14 -58
15 15 59 -15 -59
16 16 1 16 1
17 17 2 17 2
18 18 -3 18 -3
19 19 -4 19 -4
20 20 5 -20 -5
21 21 6 21 6
22 22 7 22 7
23 23 -8 23 -8
24 24 -9 24 -9
25 25 10 -25 -10
26 26 28 26 28
27 27 60 27 60
28 28 26 28 26
29 29 42 29 42
30 30 43 30 43
31 31 -44 31 -44
32 32 -45 32 -45
33 33 46 -33 -46
34 34 48 34 48
35 35 49 35 49
36 36 -50 36 -50
37 37 -51 37 -51
38 38 52 -38 -52
39 39 53 39 53
40 40 47 40 47
41 41 54 41 54
42 42 29 42 29
43 43 30 43 30
44 44 -31 44 -31
45 45 -32 45 -32
46 46 33 -46 -33
47 47 40 47 40
48 48 34 48 34
49 49 35 49 35
50 50 -36 50 -36
51 51 -37 51 -37
52 52 38 -52 -38
53 53 39 53 39
54 54 41 54 41
55 55 11 55 11
56 56 12 56 12
57 57 -13 57 -13
58 58 -14 58 -14
59 59 15 -59 -15
60 60 27 60 27
There are 25 symmetry adapted basis functions of AG symmetry.
1 1 16 16 1
2 2 17 17 2
3 3 -18 -18 3
4 4 -19 -19 4
5 6 21 21 6
6 7 22 22 7
7 8 -23 -23 8
8 9 -24 -24 9
9 11 55 55 11
10 12 56 56 12
11 13 -57 -57 13
12 14 -58 -58 14
13 26 28 28 26
14 27 60 60 27
15 29 42 42 29
16 30 43 43 30
17 31 -44 -44 31
18 32 -45 -45 32
19 34 48 48 34
20 35 49 49 35
21 36 -50 -50 36
22 37 -51 -51 37
23 39 53 53 39
24 40 47 47 40
25 41 54 54 41
There are 5 symmetry adapted basis functions of BG symmetry.
26 5 -20 -20 5
27 10 -25 -25 10
28 15 -59 -59 15
29 33 -46 -46 33
30 38 -52 -52 38
There are 5 symmetry adapted basis functions of AU symmetry.
31 5 20 20 5
32 10 25 25 10
33 15 59 59 15
34 33 46 46 33
35 38 52 52 38
There are 25 symmetry adapted basis functions of BU symmetry.
36 1 -16 -16 1
37 2 -17 -17 2
38 3 18 18 3
39 4 19 19 4
40 6 -21 -21 6
41 7 -22 -22 7
42 8 23 23 8
43 9 24 24 9
44 11 -55 -55 11
45 12 -56 -56 12
46 13 57 57 13
47 14 58 58 14
48 26 -28 -28 26
49 27 -60 -60 27
50 29 -42 -42 29
51 30 -43 -43 30
52 31 44 44 31
53 32 45 45 32
54 34 -48 -48 34
55 35 -49 -49 35
56 36 50 50 36
57 37 51 51 37
58 39 -53 -53 39
59 40 -47 -47 40
60 41 -54 -54 41
Order= 1 4 2 3
Reordered character table:
1 2 3 4 5
1 1 1 1 1 1
2 4 1 -1 1 -1
3 2 1 -1 -1 1
4 3 1 1 -1 -1
60 basis functions, 180 primitive gaussians, 60 cartesian basis functions
35 alpha electrons 34 beta electrons
nuclear repulsion energy 445.8993310947 Hartrees.
IS= 1 IAt= 1 ISR= 1 T=0 IP= 1 IndIP= 1 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 2 IndIP= 2 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 1 IAt= 1 ISR= 1 T=0 IP= 3 IndIP= 3 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 1 IndIP= 4 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 2 IndIP= 5 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 2 IAt= 1 ISR= 2 T=1 IP= 3 IndIP= 6 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 1 IndIP= 7 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 2 IndIP= 8 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 3 IAt= 2 ISR= 1 T=0 IP= 3 IndIP= 9 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 1 IndIP= 10 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 2 IndIP= 11 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 4 IAt= 2 ISR= 2 T=1 IP= 3 IndIP= 12 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 1 IndIP= 13 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 2 IndIP= 14 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 5 IAt= 3 ISR= 1 T=0 IP= 3 IndIP= 15 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 1 IndIP= 16 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 2 IndIP= 17 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 6 IAt= 3 ISR= 2 T=1 IP= 3 IndIP= 18 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 1 IndIP= 19 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 2 IndIP= 20 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 7 IAt= 4 ISR= 1 T=0 IP= 3 IndIP= 21 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 1 IndIP= 22 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 2 IndIP= 23 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 8 IAt= 4 ISR= 2 T=1 IP= 3 IndIP= 24 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 1 IndIP= 25 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 2 IndIP= 26 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 9 IAt= 5 ISR= 1 T=0 IP= 3 IndIP= 27 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 1 IndIP= 28 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 2 IndIP= 29 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 10 IAt= 5 ISR= 2 T=1 IP= 3 IndIP= 30 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 1 IndIP= 31 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 2 IndIP= 32 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 11 IAt= 6 ISR= 1 T=0 IP= 3 IndIP= 33 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 1 IndIP= 34 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 2 IndIP= 35 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 12 IAt= 7 ISR= 1 T=0 IP= 3 IndIP= 36 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 1 IndIP= 37 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 2 IndIP= 38 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 13 IAt= 8 ISR= 1 T=0 IP= 3 IndIP= 39 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 1 IndIP= 40 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 2 IndIP= 41 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 14 IAt= 9 ISR= 1 T=0 IP= 3 IndIP= 42 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 1 IndIP= 43 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 2 IndIP= 44 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 15 IAt= 9 ISR= 2 T=1 IP= 3 IndIP= 45 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 1 IndIP= 46 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 2 IndIP= 47 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 16 IAt= 10 ISR= 1 T=0 IP= 3 IndIP= 48 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 1 IndIP= 49 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 2 IndIP= 50 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 17 IAt= 10 ISR= 2 T=1 IP= 3 IndIP= 51 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 1 IndIP= 52 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 2 IndIP= 53 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 18 IAt= 11 ISR= 1 T=0 IP= 3 IndIP= 54 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 1 IndIP= 55 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 2 IndIP= 56 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 19 IAt= 12 ISR= 1 T=0 IP= 3 IndIP= 57 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 1 IndIP= 58 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 2 IndIP= 59 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 20 IAt= 13 ISR= 1 T=0 IP= 3 IndIP= 60 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 1 IndIP= 61 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 2 IndIP= 62 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 21 IAt= 14 ISR= 1 T=0 IP= 3 IndIP= 63 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 1 IndIP= 64 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 2 IndIP= 65 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 22 IAt= 14 ISR= 2 T=1 IP= 3 IndIP= 66 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 1 IndIP= 67 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 2 IndIP= 68 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 23 IAt= 15 ISR= 1 T=0 IP= 3 IndIP= 69 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 1 IndIP= 70 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 2 IndIP= 71 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 24 IAt= 16 ISR= 1 T=0 IP= 3 IndIP= 72 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 1 IndIP= 73 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 2 IndIP= 74 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 25 IAt= 16 ISR= 2 T=1 IP= 3 IndIP= 75 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 1 IndIP= 76 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 2 IndIP= 77 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 26 IAt= 17 ISR= 1 T=0 IP= 3 IndIP= 78 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 1 IndIP= 79 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 2 IndIP= 80 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 27 IAt= 18 ISR= 1 T=0 IP= 3 IndIP= 81 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 1 IndIP= 82 IndIPD= 0 C= 2.707814D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 2 IndIP= 83 IndIPD= 1 C= 2.618880D+00 0.000000D+00 NZ=T
IS= 28 IAt= 19 ISR= 1 T=0 IP= 3 IndIP= 84 IndIPD= 2 C= 8.161906D-01 0.000000D+00 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 1 IndIP= 85 IndIPD= 0 C= -1.600172D-01 8.560445D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 2 IndIP= 86 IndIPD= 1 C= 2.140359D-01 5.383038D-01 NZ=T
IS= 29 IAt= 19 ISR= 2 T=1 IP= 3 IndIP= 87 IndIPD= 2 C= 1.615361D-01 8.527636D-02 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 1 IndIP= 88 IndIPD= 0 C= 2.769344D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 2 IndIP= 89 IndIPD= 1 C= 2.678389D-01 0.000000D+00 NZ=T
IS= 30 IAt= 20 ISR= 1 T=0 IP= 3 IndIP= 90 IndIPD= 2 C= 8.347367D-02 0.000000D+00 NZ=T
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Apr 4 10:53:08 2018, MaxMem= 805306368 cpu: 0.5 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
Entering OneElI...
Calculate overlap and kinetic energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
Symmetry will be used
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8.
PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 NPAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 1.
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
PRISM was handed 100628108 working-precision words and 442 shell-pairs
IPart= 6 NShTot= 23 NBatch= 12 AvBLen= 1.9
IPart= 7 NShTot= 21 NBatch= 10 AvBLen= 2.1
IPart= 5 NShTot= 25 NBatch= 13 AvBLen= 1.9
IPart= 2 NShTot= 30 NBatch= 15 AvBLen= 2.0
IPart= 4 NShTot= 26 NBatch= 13 AvBLen= 2.0
IPart= 1 NShTot= 35 NBatch= 18 AvBLen= 1.9
IPart= 3 NShTot= 28 NBatch= 14 AvBLen= 2.0
IPart= 0 NShTot= 38 NBatch= 19 AvBLen= 2.0
PrSmSu: NxtVal= 9.
*** Overlap ***
1 2 3 4 5
1 0.100000D+01
2 0.248362D+00 0.100000D+01
3 0.000000D+00 0.000000D+00 0.100000D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
6 0.000000D+00 0.356474D-01 -0.555212D-01 0.203648D-01 0.000000D+00
7 0.356474D-01 0.354146D+00 -0.356945D+00 0.130925D+00 0.000000D+00
8 0.555212D-01 0.356945D+00 -0.263845D+00 0.171962D+00 0.000000D+00
9 -0.203648D-01 -0.130925D+00 0.171962D+00 0.141907D+00 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204981D+00
11 0.000000D+00 0.159334D-02 -0.242051D-02 0.283361D-02 0.000000D+00
12 0.159334D-02 0.563300D-01 -0.543522D-01 0.636284D-01 0.000000D+00
13 0.242051D-02 0.543522D-01 -0.343642D-01 0.675905D-01 0.000000D+00
14 -0.283361D-02 -0.636284D-01 0.675905D-01 -0.557536D-01 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.233725D-01
16 0.000000D+00 0.298192D-03 -0.152806D-03 0.799573D-03 0.000000D+00
17 0.298192D-03 0.216835D-01 -0.665587D-02 0.348275D-01 0.000000D+00
18 0.152806D-03 0.665587D-02 0.604780D-02 0.114792D-01 0.000000D+00
19 -0.799573D-03 -0.348275D-01 0.114792D-01 -0.518246D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.824158D-02
21 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00
22 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00
23 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00
24 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01
26 0.503522D-02 0.922543D-01 -0.119236D+00 -0.119301D-01 0.000000D+00
27 0.802831D-04 0.592140D-02 -0.754660D-02 0.636917D-02 0.000000D+00
28 0.794271D-04 0.588177D-02 0.465100D-02 0.864138D-02 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.256747D-03 -0.113796D-03 0.557764D-03 0.000000D+00
31 0.000000D+00 0.113796D-03 0.314736D-04 0.250292D-03 0.000000D+00
32 0.000000D+00 -0.557764D-03 0.250292D-03 -0.114425D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.825385D-04
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.701408D-05 0.000000D+00 0.186031D-04 0.000000D+00
36 0.000000D+00 0.000000D+00 0.220756D-05 0.000000D+00 0.000000D+00
37 0.000000D+00 -0.186031D-04 0.000000D+00 -0.472363D-04 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.220756D-05
39 0.000000D+00 0.231864D-04 0.109580D-04 0.520008D-04 0.000000D+00
40 0.000000D+00 0.819694D-04 -0.701735D-04 0.161827D-03 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.295675D-01 0.110071D-01 -0.480731D-01 0.000000D+00
43 0.295675D-01 0.317716D+00 0.785799D-01 -0.343195D+00 0.000000D+00
44 -0.110071D-01 -0.785799D-01 0.153182D+00 0.108326D+00 0.000000D+00
45 0.480731D-01 0.343195D+00 0.108326D+00 -0.295123D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.177985D+00
47 0.490723D-02 0.905674D-01 0.758840D-01 -0.902554D-01 0.000000D+00
48 0.000000D+00 0.115899D-02 -0.594607D-03 -0.273811D-02 0.000000D+00
49 0.115899D-02 0.468872D-01 -0.150872D-01 -0.694748D-01 0.000000D+00
50 0.594607D-03 0.150872D-01 0.137702D-01 -0.244691D-01 0.000000D+00
51 0.273811D-02 0.694748D-01 -0.244691D-01 -0.935939D-01 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190839D-01
53 0.733595D-03 0.245234D-01 -0.209661D-01 -0.300936D-01 0.000000D+00
54 0.577498D-04 0.481999D-02 -0.451550D-03 -0.813884D-02 0.000000D+00
55 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00
56 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00
57 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00
58 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00
60 0.511469D-02 0.932965D-01 0.116381D+00 0.331554D-01 0.000000D+00
6 7 8 9 10
6 0.100000D+01
7 0.248362D+00 0.100000D+01
8 0.000000D+00 0.000000D+00 0.100000D+01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
11 0.000000D+00 0.373151D-01 -0.115028D-01 0.607932D-01 0.000000D+00
12 0.373151D-01 0.363558D+00 -0.719676D-01 0.380356D+00 0.000000D+00
13 0.115028D-01 0.719676D-01 0.193522D+00 0.986482D-01 0.000000D+00
14 -0.607932D-01 -0.380356D+00 0.986482D-01 -0.309177D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.212188D+00
16 0.000000D+00 0.155148D-02 0.117515D-02 0.344415D-02 0.000000D+00
17 0.155148D-02 0.554696D-01 0.266571D-01 0.781269D-01 0.000000D+00
18 -0.117515D-02 -0.266571D-01 0.888093D-02 -0.413135D-01 0.000000D+00
19 -0.344415D-02 -0.781269D-01 -0.413135D-01 -0.981048D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.229772D-01
21 0.000000D+00 0.379395D-03 0.768273D-03 0.664332D-03 0.000000D+00
22 0.379395D-03 0.248323D-01 0.303413D-01 0.262364D-01 0.000000D+00
23 -0.768273D-03 -0.303413D-01 -0.303857D-01 -0.345246D-01 0.000000D+00
24 -0.664332D-03 -0.262364D-01 -0.345246D-01 -0.203131D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.954059D-02
26 0.611774D-01 0.486379D+00 -0.355456D+00 -0.299245D+00 0.000000D+00
27 0.526789D-02 0.952947D-01 -0.739469D-01 0.986247D-01 0.000000D+00
28 0.109519D-04 0.173132D-02 0.237371D-02 0.203723D-02 0.000000D+00
29 0.000000D+00 0.247945D-05 0.108466D-05 0.891836D-05 0.000000D+00
30 0.247945D-05 0.157362D-02 0.377339D-03 0.310257D-02 0.000000D+00
31 -0.108466D-05 -0.377339D-03 0.431168D-03 -0.765022D-03 0.000000D+00
32 -0.891836D-05 -0.310257D-02 -0.765022D-03 -0.576598D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.524211D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.247495D-04 0.165607D-04 0.597353D-04 0.000000D+00
36 0.000000D+00 -0.165607D-04 -0.330678D-05 -0.401293D-04 0.000000D+00
37 0.000000D+00 -0.597353D-04 -0.401293D-04 -0.136930D-03 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.781844D-05
39 0.000000D+00 0.242135D-04 0.255117D-04 0.491560D-04 0.000000D+00
40 0.559277D-05 0.115063D-02 -0.324242D-03 0.210716D-02 0.000000D+00
41 0.000000D+00 0.174863D-05 0.000000D+00 0.442394D-05 0.000000D+00
42 0.000000D+00 0.104784D-02 0.166396D-02 -0.194394D-02 0.000000D+00
43 0.104784D-02 0.442500D-01 0.439031D-01 -0.512901D-01 0.000000D+00
44 -0.166396D-02 -0.439031D-01 -0.296908D-01 0.556056D-01 0.000000D+00
45 0.194394D-02 0.512901D-01 0.556056D-01 -0.470554D-01 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.179063D-01
47 0.648275D-04 0.518029D-02 0.684169D-02 -0.540356D-02 0.000000D+00
48 0.000000D+00 0.118780D-03 0.897748D-04 -0.335412D-03 0.000000D+00
49 0.118780D-03 0.129682D-01 0.572733D-02 -0.213982D-01 0.000000D+00
50 -0.897748D-04 -0.572733D-02 0.206385D-02 0.100423D-01 0.000000D+00
51 0.335412D-03 0.213982D-01 0.100423D-01 -0.327678D-01 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.475173D-02
53 0.747903D-03 0.248392D-01 -0.379959D-02 -0.369122D-01 0.000000D+00
54 0.326131D-05 0.830279D-03 0.428411D-03 -0.150942D-02 0.000000D+00
55 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00
56 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00
57 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00
58 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01
60 0.855323D-04 0.616122D-02 0.102420D-01 0.321137D-03 0.000000D+00
11 12 13 14 15
11 0.100000D+01
12 0.248362D+00 0.100000D+01
13 0.000000D+00 0.000000D+00 0.100000D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
16 0.000000D+00 0.355361D-01 0.437662D-01 0.395015D-01 0.000000D+00
17 0.355361D-01 0.353510D+00 0.281890D+00 0.254422D+00 0.000000D+00
18 -0.437662D-01 -0.281890D+00 -0.883157D-01 -0.264281D+00 0.000000D+00
19 -0.395015D-01 -0.254422D+00 -0.264281D+00 -0.340314D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.204497D+00
21 0.000000D+00 0.172121D-02 0.391932D-02 0.760306D-03 0.000000D+00
22 0.172121D-02 0.589034D-01 0.854617D-01 0.165787D-01 0.000000D+00
23 -0.391932D-02 -0.854617D-01 -0.112157D+00 -0.265217D-01 0.000000D+00
24 -0.760306D-03 -0.165787D-01 -0.265217D-01 0.194151D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.245600D-01
26 0.531595D-02 0.959187D-01 -0.331767D-01 -0.119449D+00 0.000000D+00
27 0.610287D-01 0.485781D+00 -0.439215D+00 0.150501D+00 0.000000D+00
28 0.840988D-04 0.609625D-02 0.953924D-02 0.345721D-02 0.000000D+00
29 0.000000D+00 0.125704D-02 0.863692D-03 0.288761D-02 0.000000D+00
30 0.125704D-02 0.491294D-01 0.212383D-01 0.710067D-01 0.000000D+00
31 -0.863692D-03 -0.212383D-01 0.100286D-01 -0.336456D-01 0.000000D+00
32 -0.288761D-02 -0.710067D-01 -0.336456D-01 -0.923963D-01 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.200922D-01
34 0.000000D+00 0.296951D-05 0.449440D-05 0.967947D-05 0.000000D+00
35 0.296951D-05 0.173392D-02 0.144120D-02 0.310388D-02 0.000000D+00
36 -0.449440D-05 -0.144120D-02 -0.653971D-03 -0.265596D-02 0.000000D+00
37 -0.967947D-05 -0.310388D-02 -0.265596D-02 -0.514082D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.579254D-03
39 0.232638D-05 0.677222D-03 0.819016D-03 0.100368D-02 0.000000D+00
40 0.132621D-02 0.364447D-01 -0.704847D-02 0.520617D-01 0.000000D+00
41 0.000000D+00 0.191859D-03 0.106210D-03 0.379885D-03 0.000000D+00
42 0.000000D+00 0.211760D-05 0.387622D-05 -0.668473D-05 0.000000D+00
43 0.211760D-05 0.144572D-02 0.144828D-02 -0.249764D-02 0.000000D+00
44 -0.387622D-05 -0.144828D-02 -0.101000D-02 0.257037D-02 0.000000D+00
45 0.668473D-05 0.249764D-02 0.257037D-02 -0.395228D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.480457D-03
47 0.000000D+00 0.190173D-03 0.252971D-03 -0.298370D-03 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.175681D-03 0.938805D-04 -0.386650D-03 0.000000D+00
50 0.000000D+00 -0.938805D-04 0.554381D-05 0.208765D-03 0.000000D+00
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56 57 58 59 60
56 0.100000D+01
57 0.000000D+00 0.100000D+01
58 0.000000D+00 0.000000D+00 0.100000D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01
60 0.485781D+00 0.439215D+00 -0.150501D+00 0.000000D+00 0.100000D+01
*** Kinetic Energy ***
1 2 3 4 5
1 0.158911D+02
2 -0.858900D-01 0.472250D+00
3 0.000000D+00 0.000000D+00 0.147773D+01
4 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
6 -0.232445D-04 -0.841008D-02 0.111646D-01 -0.409511D-02 0.000000D+00
7 -0.841008D-02 0.409130D-01 -0.131645D+00 0.482863D-01 0.000000D+00
8 -0.111646D-01 0.131645D+00 -0.250535D+00 0.116852D+00 0.000000D+00
9 0.409511D-02 -0.482863D-01 0.116852D+00 0.251822D-01 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.680428D-01
11 0.000000D+00 -0.207833D-02 0.216264D-02 -0.253173D-02 0.000000D+00
12 -0.207833D-02 -0.171082D-01 0.723056D-02 -0.846458D-02 0.000000D+00
13 -0.216264D-02 -0.723056D-02 -0.561819D-02 0.193258D-02 0.000000D+00
14 0.253173D-02 0.846458D-02 0.193258D-02 -0.622977D-02 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.396735D-02
16 0.000000D+00 -0.598860D-03 0.242556D-03 -0.126920D-02 0.000000D+00
17 -0.598860D-03 -0.108352D-01 0.224714D-02 -0.117584D-01 0.000000D+00
18 -0.242556D-03 -0.224714D-02 -0.267814D-02 -0.209312D-02 0.000000D+00
19 0.126920D-02 0.117584D-01 -0.209312D-02 0.787434D-02 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.307815D-02
21 0.000000D+00 -0.204093D-02 -0.106247D-02 -0.311389D-02 0.000000D+00
22 -0.204093D-02 -0.170258D-01 -0.363694D-02 -0.106592D-01 0.000000D+00
23 0.106247D-02 0.363694D-02 -0.433264D-02 -0.103946D-02 0.000000D+00
24 0.311389D-02 0.106592D-01 -0.103946D-02 -0.702443D-02 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.397798D-02
26 -0.225903D-02 -0.150264D-01 0.168001D-02 0.168092D-03 0.000000D+00
27 -0.141372D-03 -0.356656D-02 0.358051D-02 -0.302187D-02 0.000000D+00
28 -0.140141D-03 -0.354880D-02 -0.221149D-02 -0.410888D-02 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 -0.169535D-05 0.000000D+00
30 0.000000D+00 -0.356088D-03 0.135920D-03 -0.666202D-03 0.000000D+00
31 0.000000D+00 -0.135920D-03 -0.477841D-04 -0.254925D-03 0.000000D+00
32 0.169535D-05 0.666202D-03 -0.254925D-03 0.114971D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.997942D-04
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.151227D-04 0.000000D+00 -0.361207D-04 0.000000D+00
36 0.000000D+00 0.000000D+00 -0.429456D-05 0.000000D+00 0.000000D+00
37 0.000000D+00 0.361207D-04 0.000000D+00 0.813617D-04 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.429456D-05
39 0.000000D+00 -0.360087D-04 -0.151091D-04 -0.716998D-04 0.000000D+00
40 0.000000D+00 -0.108365D-03 0.811531D-04 -0.187147D-03 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 -0.181228D-05 0.000000D+00
42 -0.639583D-05 -0.818784D-02 -0.255612D-02 0.111638D-01 0.000000D+00
43 -0.818784D-02 0.274103D-01 0.255175D-01 -0.111447D+00 0.000000D+00
44 0.255612D-02 -0.255175D-01 0.358549D-01 0.650850D-01 0.000000D+00
45 -0.111638D-01 0.111447D+00 0.650850D-01 -0.233499D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.507571D-01
47 -0.223489D-02 -0.150434D-01 -0.132090D-02 0.157106D-02 0.000000D+00
48 0.000000D+00 -0.166585D-02 0.607746D-03 0.279861D-02 0.000000D+00
49 -0.166585D-02 -0.160359D-01 0.261575D-02 0.120453D-01 0.000000D+00
50 -0.607746D-03 -0.261575D-02 -0.394030D-02 0.299770D-03 0.000000D+00
51 -0.279861D-02 -0.120453D-01 0.299770D-03 -0.262499D-02 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.400540D-02
53 -0.765003D-03 -0.936445D-02 0.513179D-02 0.736588D-02 0.000000D+00
54 -0.107868D-03 -0.305714D-02 0.228507D-03 0.411866D-02 0.000000D+00
55 -0.227575D-04 -0.840812D-02 -0.883239D-02 -0.797174D-02 0.000000D+00
56 -0.840812D-02 0.406645D-01 0.103748D+00 0.936390D-01 0.000000D+00
57 0.883239D-02 -0.103748D+00 -0.130849D+00 -0.179215D+00 0.000000D+00
58 0.797174D-02 -0.936390D-01 -0.179215D+00 -0.940378D-01 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.677143D-01
60 -0.227378D-02 -0.150128D-01 -0.140426D-02 -0.400055D-03 0.000000D+00
6 7 8 9 10
6 0.158911D+02
7 -0.858900D-01 0.472250D+00
8 0.000000D+00 0.000000D+00 0.147773D+01
9 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
11 -0.316269D-04 -0.842909D-02 0.218135D-02 -0.115287D-01 0.000000D+00
12 -0.842909D-02 0.446381D-01 -0.273521D-01 0.144558D+00 0.000000D+00
13 -0.218135D-02 0.273521D-01 0.599440D-01 0.690792D-01 0.000000D+00
14 0.115287D-01 -0.144558D+00 0.690792D-01 -0.292075D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.730146D-01
16 0.000000D+00 -0.204093D-02 -0.106247D-02 -0.311389D-02 0.000000D+00
17 -0.204093D-02 -0.170258D-01 -0.363694D-02 -0.106592D-01 0.000000D+00
18 0.106247D-02 0.363694D-02 -0.433264D-02 -0.103946D-02 0.000000D+00
19 0.311389D-02 0.106592D-01 -0.103946D-02 -0.702443D-02 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.397798D-02
21 0.000000D+00 -0.723441D-03 -0.114178D-02 -0.987304D-03 0.000000D+00
22 -0.723441D-03 -0.117290D-01 -0.938733D-02 -0.811730D-02 0.000000D+00
23 0.114178D-02 0.938733D-02 0.280384D-02 0.527401D-02 0.000000D+00
24 0.987304D-03 0.811730D-02 0.527401D-02 0.126514D-02 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.329534D-02
26 -0.107809D-01 0.104392D+00 -0.196227D+00 -0.165196D+00 0.000000D+00
27 -0.230172D-02 -0.149805D-01 0.609256D-03 -0.812579D-03 0.000000D+00
28 -0.263627D-04 -0.137915D-02 -0.157067D-02 -0.134802D-02 0.000000D+00
29 0.000000D+00 -0.997533D-05 -0.390862D-05 -0.321376D-04 0.000000D+00
30 -0.997533D-05 -0.160263D-02 -0.318912D-03 -0.262217D-02 0.000000D+00
31 0.390862D-05 0.318912D-03 -0.391685D-03 0.530012D-03 0.000000D+00
32 0.321376D-04 0.262217D-02 0.530012D-03 0.390174D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.456146D-03
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 -0.465912D-04 -0.277090D-04 -0.999478D-04 0.000000D+00
36 0.000000D+00 0.277090D-04 0.324669D-05 0.590719D-04 0.000000D+00
37 0.000000D+00 0.999478D-04 0.590719D-04 0.199946D-03 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.131301D-04
39 0.000000D+00 -0.374099D-04 -0.349780D-04 -0.673959D-04 0.000000D+00
40 -0.146807D-04 -0.993408D-03 0.234875D-03 -0.152639D-02 0.000000D+00
41 0.000000D+00 -0.356246D-05 -0.138734D-05 -0.819708D-05 0.000000D+00
42 0.000000D+00 -0.155035D-02 -0.176938D-02 0.206709D-02 0.000000D+00
43 -0.155035D-02 -0.156657D-01 -0.816630D-02 0.954033D-02 0.000000D+00
44 0.176938D-02 0.816630D-02 -0.278809D-02 -0.139652D-02 0.000000D+00
45 -0.206709D-02 -0.954033D-02 -0.139652D-02 -0.235199D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.398348D-02
47 -0.118655D-03 -0.322760D-02 -0.338671D-02 0.267482D-02 0.000000D+00
48 0.000000D+00 -0.284617D-03 -0.177303D-03 0.662432D-03 0.000000D+00
49 -0.284617D-03 -0.781166D-02 -0.253213D-02 0.946041D-02 0.000000D+00
50 0.177303D-03 0.253213D-02 -0.148233D-02 -0.293191D-02 0.000000D+00
51 -0.662432D-03 -0.946041D-02 -0.293191D-02 0.868698D-02 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.226707D-02
53 -0.775247D-03 -0.943476D-02 0.921746D-03 0.895456D-02 0.000000D+00
54 -0.913060D-05 -0.761844D-03 -0.332057D-03 0.116994D-02 0.000000D+00
55 0.000000D+00 -0.218982D-02 -0.338134D-02 -0.655945D-03 0.000000D+00
56 -0.218982D-02 -0.173377D-01 -0.105235D-01 -0.204144D-02 0.000000D+00
57 0.338134D-02 0.105235D-01 -0.919959D-02 -0.102274D-02 0.000000D+00
58 0.655945D-03 0.204144D-02 -0.102274D-02 -0.412583D-02 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.392743D-02
60 -0.148857D-03 -0.367313D-02 -0.479659D-02 -0.150397D-03 0.000000D+00
11 12 13 14 15
11 0.158911D+02
12 -0.858900D-01 0.472250D+00
13 0.000000D+00 0.000000D+00 0.147773D+01
14 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
16 -0.227575D-04 -0.840812D-02 -0.883239D-02 -0.797174D-02 0.000000D+00
17 -0.840812D-02 0.406645D-01 0.103748D+00 0.936390D-01 0.000000D+00
18 0.883239D-02 -0.103748D+00 -0.130849D+00 -0.179215D+00 0.000000D+00
19 0.797174D-02 -0.936390D-01 -0.179215D+00 -0.940378D-01 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.677143D-01
21 0.000000D+00 -0.218982D-02 -0.338134D-02 -0.655945D-03 0.000000D+00
22 -0.218982D-02 -0.173377D-01 -0.105235D-01 -0.204144D-02 0.000000D+00
23 0.338134D-02 0.105235D-01 -0.919959D-02 -0.102274D-02 0.000000D+00
24 0.655945D-03 0.204144D-02 -0.102274D-02 -0.412583D-02 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.392743D-02
26 -0.231036D-02 -0.149687D-01 0.234151D-03 0.843036D-03 0.000000D+00
27 -0.108141D-01 0.104056D+00 -0.242052D+00 0.829415D-01 0.000000D+00
28 -0.146823D-03 -0.364441D-02 -0.448308D-02 -0.162476D-02 0.000000D+00
29 0.000000D+00 -0.176406D-02 -0.854209D-03 -0.285590D-02 0.000000D+00
30 -0.176406D-02 -0.163252D-01 -0.346503D-02 -0.115847D-01 0.000000D+00
31 0.854209D-03 0.346503D-02 -0.399370D-02 0.627394D-04 0.000000D+00
32 0.285590D-02 0.115847D-01 0.627394D-04 -0.380271D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.401247D-02
34 0.000000D+00 -0.117221D-04 -0.158552D-04 -0.341468D-04 0.000000D+00
35 -0.117221D-04 -0.173240D-02 -0.119171D-02 -0.256654D-02 0.000000D+00
36 0.158552D-04 0.119171D-02 0.339258D-03 0.179413D-02 0.000000D+00
37 0.341468D-04 0.256654D-02 0.179413D-02 0.337016D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.493796D-03
39 -0.676765D-05 -0.644598D-03 -0.661029D-03 -0.810069D-03 0.000000D+00
40 -0.112977D-02 -0.116084D-01 0.124591D-02 -0.920257D-02 0.000000D+00
41 -0.101874D-05 -0.224468D-03 -0.107480D-03 -0.384426D-03 0.000000D+00
42 0.000000D+00 -0.865973D-05 -0.142249D-04 0.245316D-04 0.000000D+00
43 -0.865973D-05 -0.149681D-02 -0.124720D-02 0.215085D-02 0.000000D+00
44 0.142249D-04 0.124720D-02 0.629582D-03 -0.181956D-02 0.000000D+00
45 -0.245316D-04 -0.215085D-02 -0.181956D-02 0.271241D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.425507D-03
47 -0.100512D-05 -0.222792D-03 -0.256369D-03 0.302377D-03 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.257535D-03 -0.119222D-03 0.491021D-03 0.000000D+00
50 0.000000D+00 0.119222D-03 -0.169315D-04 -0.227360D-03 0.000000D+00
51 0.000000D+00 -0.491021D-03 -0.227360D-03 0.864256D-03 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.721356D-04
53 -0.808014D-05 -0.711603D-03 0.809629D-05 0.114342D-02 0.000000D+00
54 0.000000D+00 -0.132036D-04 -0.719433D-05 0.277088D-04 0.000000D+00
55 0.000000D+00 -0.750744D-03 -0.147064D-02 0.507097D-03 0.000000D+00
56 -0.750744D-03 -0.119096D-01 -0.118034D-01 0.406997D-02 0.000000D+00
57 0.147064D-02 0.118034D-01 0.603100D-02 -0.323039D-02 0.000000D+00
58 -0.507097D-03 -0.406997D-02 -0.323039D-02 -0.222360D-02 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.333749D-02
60 -0.274283D-04 -0.141018D-02 -0.199614D-02 0.687087D-03 0.000000D+00
16 17 18 19 20
16 0.158911D+02
17 -0.858900D-01 0.472250D+00
18 0.000000D+00 0.000000D+00 0.147773D+01
19 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
21 -0.232445D-04 -0.841008D-02 -0.111646D-01 0.409511D-02 0.000000D+00
22 -0.841008D-02 0.409130D-01 0.131645D+00 -0.482863D-01 0.000000D+00
23 0.111646D-01 -0.131645D+00 -0.250535D+00 0.116852D+00 0.000000D+00
24 -0.409511D-02 0.482863D-01 0.116852D+00 0.251822D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.680428D-01
26 -0.140141D-03 -0.354880D-02 0.221149D-02 0.410888D-02 0.000000D+00
27 -0.227378D-02 -0.150128D-01 0.140426D-02 0.400055D-03 0.000000D+00
28 -0.225903D-02 -0.150264D-01 -0.168001D-02 -0.168092D-03 0.000000D+00
29 -0.639583D-05 -0.818784D-02 0.255612D-02 -0.111638D-01 0.000000D+00
30 -0.818784D-02 0.274103D-01 -0.255175D-01 0.111447D+00 0.000000D+00
31 -0.255612D-02 0.255175D-01 0.358549D-01 0.650850D-01 0.000000D+00
32 0.111638D-01 -0.111447D+00 0.650850D-01 -0.233499D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.507571D-01
34 0.000000D+00 -0.166585D-02 -0.607746D-03 -0.279861D-02 0.000000D+00
35 -0.166585D-02 -0.160359D-01 -0.261575D-02 -0.120453D-01 0.000000D+00
36 0.607746D-03 0.261575D-02 -0.394030D-02 0.299770D-03 0.000000D+00
37 0.279861D-02 0.120453D-01 0.299770D-03 -0.262499D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.400540D-02
39 -0.765003D-03 -0.936445D-02 -0.513179D-02 -0.736588D-02 0.000000D+00
40 -0.223489D-02 -0.150434D-01 0.132090D-02 -0.157106D-02 0.000000D+00
41 -0.107868D-03 -0.305714D-02 -0.228507D-03 -0.411866D-02 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.169535D-05 0.000000D+00
43 0.000000D+00 -0.356088D-03 -0.135920D-03 0.666202D-03 0.000000D+00
44 0.000000D+00 0.135920D-03 -0.477841D-04 -0.254925D-03 0.000000D+00
45 -0.169535D-05 -0.666202D-03 -0.254925D-03 0.114971D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.997942D-04
47 0.000000D+00 -0.108365D-03 -0.811531D-04 0.187147D-03 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.151227D-04 0.000000D+00 0.361207D-04 0.000000D+00
50 0.000000D+00 0.000000D+00 -0.429456D-05 0.000000D+00 0.000000D+00
51 0.000000D+00 -0.361207D-04 0.000000D+00 0.813617D-04 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.429456D-05
53 0.000000D+00 -0.360087D-04 0.151091D-04 0.716998D-04 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.181228D-05 0.000000D+00
55 0.000000D+00 -0.207833D-02 -0.216264D-02 0.253173D-02 0.000000D+00
56 -0.207833D-02 -0.171082D-01 -0.723056D-02 0.846458D-02 0.000000D+00
57 0.216264D-02 0.723056D-02 -0.561819D-02 0.193258D-02 0.000000D+00
58 -0.253173D-02 -0.846458D-02 0.193258D-02 -0.622977D-02 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.396735D-02
60 -0.141372D-03 -0.356656D-02 -0.358051D-02 0.302187D-02 0.000000D+00
21 22 23 24 25
21 0.158911D+02
22 -0.858900D-01 0.472250D+00
23 0.000000D+00 0.000000D+00 0.147773D+01
24 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
26 -0.263627D-04 -0.137915D-02 0.157067D-02 0.134802D-02 0.000000D+00
27 -0.148857D-03 -0.367313D-02 0.479659D-02 0.150397D-03 0.000000D+00
28 -0.107809D-01 0.104392D+00 0.196227D+00 0.165196D+00 0.000000D+00
29 0.000000D+00 -0.155035D-02 0.176938D-02 -0.206709D-02 0.000000D+00
30 -0.155035D-02 -0.156657D-01 0.816630D-02 -0.954033D-02 0.000000D+00
31 -0.176938D-02 -0.816630D-02 -0.278809D-02 -0.139652D-02 0.000000D+00
32 0.206709D-02 0.954033D-02 -0.139652D-02 -0.235199D-02 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.398348D-02
34 0.000000D+00 -0.284617D-03 0.177303D-03 -0.662432D-03 0.000000D+00
35 -0.284617D-03 -0.781166D-02 0.253213D-02 -0.946041D-02 0.000000D+00
36 -0.177303D-03 -0.253213D-02 -0.148233D-02 -0.293191D-02 0.000000D+00
37 0.662432D-03 0.946041D-02 -0.293191D-02 0.868698D-02 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.226707D-02
39 -0.775247D-03 -0.943476D-02 -0.921746D-03 -0.895456D-02 0.000000D+00
40 -0.118655D-03 -0.322760D-02 0.338671D-02 -0.267482D-02 0.000000D+00
41 -0.913060D-05 -0.761844D-03 0.332057D-03 -0.116994D-02 0.000000D+00
42 0.000000D+00 -0.997533D-05 0.390862D-05 0.321376D-04 0.000000D+00
43 -0.997533D-05 -0.160263D-02 0.318912D-03 0.262217D-02 0.000000D+00
44 -0.390862D-05 -0.318912D-03 -0.391685D-03 0.530012D-03 0.000000D+00
45 -0.321376D-04 -0.262217D-02 0.530012D-03 0.390174D-02 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.456146D-03
47 -0.146807D-04 -0.993408D-03 -0.234875D-03 0.152639D-02 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 -0.465912D-04 0.277090D-04 0.999478D-04 0.000000D+00
50 0.000000D+00 -0.277090D-04 0.324669D-05 0.590719D-04 0.000000D+00
51 0.000000D+00 -0.999478D-04 0.590719D-04 0.199946D-03 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.131301D-04
53 0.000000D+00 -0.374099D-04 0.349780D-04 0.673959D-04 0.000000D+00
54 0.000000D+00 -0.356246D-05 0.138734D-05 0.819708D-05 0.000000D+00
55 -0.316269D-04 -0.842909D-02 -0.218135D-02 0.115287D-01 0.000000D+00
56 -0.842909D-02 0.446381D-01 0.273521D-01 -0.144558D+00 0.000000D+00
57 0.218135D-02 -0.273521D-01 0.599440D-01 0.690792D-01 0.000000D+00
58 -0.115287D-01 0.144558D+00 0.690792D-01 -0.292075D+00 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.730146D-01
60 -0.230172D-02 -0.149805D-01 -0.609256D-03 0.812579D-03 0.000000D+00
26 27 28 29 30
26 0.760032D+00
27 -0.107570D-01 0.760032D+00
28 -0.111237D-03 -0.562595D-03 0.760032D+00
29 0.000000D+00 -0.102200D-02 -0.842549D-03 0.158911D+02
30 -0.204318D-03 -0.109972D-01 -0.988521D-02 -0.858900D-01 0.472250D+00
31 0.101713D-03 0.605663D-02 -0.818984D-02 0.000000D+00 0.000000D+00
32 0.351700D-03 0.707364D-02 0.405652D-02 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 -0.150471D-04 -0.853829D-03 -0.784892D-04 -0.834194D-02
35 -0.362471D-05 -0.100721D-02 -0.995882D-02 -0.834194D-02 0.569588D-01
36 0.309702D-05 0.101652D-02 -0.536130D-02 0.662694D-02 -0.109970D+00
37 0.786331D-05 0.118805D-02 0.742522D-02 0.775637D-02 -0.128713D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 -0.237719D-05 -0.224727D-03 -0.113852D-01 -0.235726D-02 -0.148896D-01
40 -0.231318D-03 -0.112525D-01 -0.153827D-02 -0.108685D-01 0.103497D+00
41 0.000000D+00 -0.236504D-03 -0.160309D-02 -0.239228D-02 -0.148136D-01
42 -0.842549D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.988521D-02 -0.178503D-03 -0.204318D-03 0.000000D+00 -0.155816D-05
44 0.818984D-02 0.202897D-03 -0.101713D-03 0.000000D+00 0.000000D+00
45 -0.405652D-02 -0.251739D-03 -0.351700D-03 0.000000D+00 -0.410241D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 -0.153827D-02 -0.198543D-04 -0.231318D-03 0.000000D+00 0.000000D+00
48 -0.853829D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 -0.995882D-02 -0.516733D-04 -0.362471D-05 0.000000D+00 0.000000D+00
50 0.536130D-02 0.417395D-04 -0.309702D-05 0.000000D+00 0.000000D+00
51 -0.742522D-02 -0.937288D-04 -0.786331D-05 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.113852D-01 -0.266036D-03 -0.237719D-05 0.000000D+00 0.000000D+00
54 -0.160309D-02 -0.271909D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.146823D-03 -0.274283D-04 -0.231036D-02 0.000000D+00 -0.865973D-05
56 -0.364441D-02 -0.141018D-02 -0.149687D-01 -0.865973D-05 -0.149681D-02
57 0.448308D-02 0.199614D-02 -0.234151D-03 0.142249D-04 0.124720D-02
58 0.162476D-02 -0.687087D-03 -0.843036D-03 -0.245316D-04 -0.215085D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.562595D-03 -0.113902D-03 -0.107570D-01 0.000000D+00 -0.178503D-03
31 32 33 34 35
31 0.147773D+01
32 0.000000D+00 0.147773D+01
33 0.000000D+00 0.000000D+00 0.147773D+01
34 -0.662694D-02 -0.775637D-02 0.000000D+00 0.158911D+02
35 0.109970D+00 0.128713D+00 0.000000D+00 -0.858900D-01 0.472250D+00
36 -0.922245D-01 -0.213390D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 -0.213390D+00 -0.159665D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.900932D-01 0.000000D+00 0.000000D+00
39 -0.781178D-04 -0.347778D-04 0.000000D+00 -0.107283D-01 0.104917D+00
40 -0.249658D+00 0.509631D-01 0.000000D+00 -0.244243D-02 -0.146794D-01
41 0.132266D-03 0.515141D-03 0.000000D+00 -0.107361D-01 0.104840D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.410241D-05 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 -0.225765D-05 0.000000D+00 0.000000D+00 0.000000D+00
45 -0.225765D-05 0.102825D-04 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.150565D-05 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.142249D-04 0.245316D-04 0.000000D+00 0.000000D+00 0.000000D+00
56 -0.124720D-02 0.215085D-02 0.000000D+00 0.000000D+00 -0.257535D-03
57 0.629582D-03 -0.181956D-02 0.000000D+00 0.000000D+00 0.119222D-03
58 -0.181956D-02 0.271241D-02 0.000000D+00 0.000000D+00 -0.491021D-03
59 0.000000D+00 0.000000D+00 -0.425507D-03 0.000000D+00 0.000000D+00
60 -0.202897D-03 0.251739D-03 0.000000D+00 0.000000D+00 -0.516733D-04
36 37 38 39 40
36 0.147773D+01
37 0.000000D+00 0.147773D+01
38 0.000000D+00 0.000000D+00 0.147773D+01
39 0.255078D+00 -0.352275D-01 0.000000D+00 0.760032D+00
40 -0.134605D-02 -0.553175D-03 0.000000D+00 -0.575572D-02 0.760032D+00
41 -0.806433D-01 0.244392D+00 0.000000D+00 -0.773196D-02 -0.109601D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.150565D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 -0.808014D-05 -0.100512D-05
56 -0.119222D-03 0.491021D-03 0.000000D+00 -0.711603D-03 -0.222792D-03
57 -0.169315D-04 -0.227360D-03 0.000000D+00 -0.809629D-05 0.256369D-03
58 -0.227360D-03 0.864256D-03 0.000000D+00 -0.114342D-02 -0.302377D-03
59 0.000000D+00 0.000000D+00 -0.721356D-04 0.000000D+00 0.000000D+00
60 -0.417395D-04 0.937288D-04 0.000000D+00 -0.266036D-03 -0.198543D-04
41 42 43 44 45
41 0.760032D+00
42 0.000000D+00 0.158911D+02
43 0.000000D+00 -0.858900D-01 0.472250D+00
44 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 -0.108685D-01 0.103497D+00 0.249658D+00 -0.509631D-01
48 0.000000D+00 -0.784892D-04 -0.834194D-02 0.662694D-02 0.775637D-02
49 0.000000D+00 -0.834194D-02 0.569588D-01 -0.109970D+00 -0.128713D+00
50 0.000000D+00 -0.662694D-02 0.109970D+00 -0.922245D-01 -0.213390D+00
51 0.000000D+00 -0.775637D-02 0.128713D+00 -0.213390D+00 -0.159665D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.235726D-02 -0.148896D-01 0.781178D-04 0.347778D-04
54 0.000000D+00 -0.239228D-02 -0.148136D-01 -0.132266D-03 -0.515141D-03
55 0.000000D+00 0.000000D+00 -0.176406D-02 -0.854209D-03 -0.285590D-02
56 -0.132036D-04 -0.176406D-02 -0.163252D-01 -0.346503D-02 -0.115847D-01
57 0.719433D-05 0.854209D-03 0.346503D-02 -0.399370D-02 0.627394D-04
58 -0.277088D-04 0.285590D-02 0.115847D-01 0.627394D-04 -0.380271D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.271909D-05 -0.102200D-02 -0.109972D-01 -0.605663D-02 -0.707364D-02
46 47 48 49 50
46 0.147773D+01
47 0.000000D+00 0.760032D+00
48 0.000000D+00 -0.244243D-02 0.158911D+02
49 0.000000D+00 -0.146794D-01 -0.858900D-01 0.472250D+00
50 0.000000D+00 0.134605D-02 0.000000D+00 0.000000D+00 0.147773D+01
51 0.000000D+00 0.553175D-03 0.000000D+00 0.000000D+00 0.000000D+00
52 0.900932D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.575572D-02 -0.107283D-01 0.104917D+00 -0.255078D+00
54 0.000000D+00 -0.109601D-01 -0.107361D-01 0.104840D+00 0.806433D-01
55 0.000000D+00 -0.112977D-02 0.000000D+00 -0.117221D-04 -0.158552D-04
56 0.000000D+00 -0.116084D-01 -0.117221D-04 -0.173240D-02 -0.119171D-02
57 0.000000D+00 -0.124591D-02 0.158552D-04 0.119171D-02 0.339258D-03
58 0.000000D+00 0.920257D-02 0.341468D-04 0.256654D-02 0.179413D-02
59 -0.401247D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 -0.112525D-01 -0.150471D-04 -0.100721D-02 -0.101652D-02
51 52 53 54 55
51 0.147773D+01
52 0.000000D+00 0.147773D+01
53 0.352275D-01 0.000000D+00 0.760032D+00
54 -0.244392D+00 0.000000D+00 -0.773196D-02 0.760032D+00
55 -0.341468D-04 0.000000D+00 -0.676765D-05 -0.101874D-05 0.158911D+02
56 -0.256654D-02 0.000000D+00 -0.644598D-03 -0.224468D-03 -0.858900D-01
57 0.179413D-02 0.000000D+00 0.661029D-03 0.107480D-03 0.000000D+00
58 0.337016D-02 0.000000D+00 0.810069D-03 0.384426D-03 0.000000D+00
59 0.000000D+00 -0.493796D-03 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.118805D-02 0.000000D+00 -0.224727D-03 -0.236504D-03 -0.108141D-01
56 57 58 59 60
56 0.472250D+00
57 0.000000D+00 0.147773D+01
58 0.000000D+00 0.000000D+00 0.147773D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.147773D+01
60 0.104056D+00 0.242052D+00 -0.829415D-01 0.000000D+00 0.760032D+00
Entering OneElI...
Calculate potential energy integrals
NBasis = 60 MinDer = 0 MaxDer = 0
Requested accuracy = 0.1000D-12
Symmetry will be used
PrmmSu-InSpLW: IPartL= 0 NPrtUS= 8 NPrtUL= 1 DoSpLW=F IThBeg= 0 IThEnd= 7 NThAct= 8.
PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 NPAlg=2 LenDen= 0 ISkipM=0 DoSpLW=F IThBeg= 0 IThEnd= 7.
Prism: IPart= 0 DynPar=F LinDyn=F Incr= 10.
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
PRISM was handed 100632848 working-precision words and 418 shell-pairs
IPart= 6 NShTot= 400 NBatch= 20 AvBLen= 20.0
IPart= 5 NShTot= 420 NBatch= 21 AvBLen= 20.0
IPart= 7 NShTot= 380 NBatch= 19 AvBLen= 20.0
IPart= 2 NShTot= 580 NBatch= 29 AvBLen= 20.0
IPart= 1 NShTot= 700 NBatch= 35 AvBLen= 20.0
IPart= 4 NShTot= 480 NBatch= 24 AvBLen= 20.0
IPart= 3 NShTot= 560 NBatch= 28 AvBLen= 20.0
IPart= 0 NShTot= 760 NBatch= 38 AvBLen= 20.0
PrSmSu: NxtVal= 81.
***** Potential Energy *****
1 2 3 4 5
1 0.481640D+02
2 0.779629D+01 0.196676D+02
3 -0.140200D-01 -0.162277D+00 0.198059D+02
4 0.471856D-01 0.541674D+00 -0.201550D-01 0.199906D+02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.190656D+02
6 0.121037D-04 0.110712D+01 -0.172441D+01 0.635086D+00 0.000000D+00
7 0.113144D+01 0.681854D+01 -0.684598D+01 0.270899D+01 0.000000D+00
8 0.176366D+01 0.709793D+01 -0.533918D+01 0.351268D+01 0.000000D+00
9 -0.645440D+00 -0.238217D+01 0.309413D+01 0.257498D+01 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.361490D+01
11 0.000000D+00 0.480763D-01 -0.737248D-01 0.864170D-01 0.000000D+00
12 0.492758D-01 0.107621D+01 -0.104542D+01 0.121710D+01 0.000000D+00
13 0.756492D-01 0.104560D+01 -0.677855D+00 0.129733D+01 0.000000D+00
14 -0.885226D-01 -0.122831D+01 0.130933D+01 -0.108327D+01 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.400878D+00
16 0.000000D+00 0.906582D-02 -0.469286D-02 0.245612D-01 0.000000D+00
17 0.906582D-02 0.408892D+00 -0.126001D+00 0.659039D+00 0.000000D+00
18 0.469286D-02 0.126001D+00 0.117466D+00 0.218469D+00 0.000000D+00
19 -0.245612D-01 -0.659039D+00 0.218469D+00 -0.982558D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.140909D+00
21 0.000000D+00 0.469378D-01 0.358494D-01 0.105288D+00 0.000000D+00
22 0.479473D-01 0.105816D+01 0.512786D+00 0.149562D+01 0.000000D+00
23 -0.367261D-01 -0.511730D+00 0.156875D+00 -0.793536D+00 0.000000D+00
24 -0.107534D+00 -0.150337D+01 -0.800086D+00 -0.189795D+01 0.000000D+00
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51 -0.482770D+00 -0.123281D-02 -0.855487D-04 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 -0.111723D+01 -0.434274D-02 -0.274357D-04 0.000000D+00 -0.166832D-05
54 -0.368277D-01 -0.259877D-04 -0.315419D-05 0.000000D+00 0.000000D+00
55 -0.265909D-02 -0.365107D-03 -0.165194D+00 0.000000D+00 -0.683184D-04
56 -0.119156D+00 -0.347354D-01 -0.163123D+01 -0.653069D-04 -0.287492D-01
57 0.185219D+00 0.589680D-01 -0.416708D+00 0.118971D-03 0.290450D-01
58 0.670727D-01 -0.203452D-01 -0.200961D+01 -0.205175D-03 -0.487970D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.136686D-01 -0.210383D-02 -0.745080D+00 -0.555354D-05 -0.282170D-02
31 32 33 34 35
31 -0.158095D+02
32 -0.121219D+00 -0.162553D+02
33 0.000000D+00 0.000000D+00 -0.153826D+02
34 -0.128429D+01 -0.150070D+01 0.000000D+00 -0.279947D+02
35 -0.437176D+01 -0.475725D+01 0.000000D+00 -0.681964D+01 -0.149043D+02
36 0.283839D+00 0.415758D+01 0.000000D+00 0.395120D-01 0.453391D+00
37 0.460847D+01 0.156277D+01 0.000000D+00 0.101801D+00 0.117960D+01
38 0.000000D+00 0.000000D+00 -0.342767D+01 0.000000D+00 0.000000D+00
39 -0.177818D+01 -0.784311D+00 0.000000D+00 -0.169311D+01 -0.669903D+01
40 0.621681D+01 -0.103346D+01 0.000000D+00 -0.169320D+00 -0.159724D+01
41 -0.549605D+00 -0.174867D+01 0.000000D+00 -0.168575D+01 -0.633590D+01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 -0.736590D-05 0.350145D-04 0.000000D+00 0.000000D+00 0.000000D+00
44 0.000000D+00 -0.209005D-04 0.000000D+00 0.000000D+00 0.000000D+00
45 -0.209005D-04 0.954312D-04 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 -0.345743D-05 0.000000D+00 0.000000D+00
47 -0.547257D-05 0.142465D-04 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.151405D-05 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.470907D-05 0.000000D+00 0.000000D+00 0.000000D+00
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.124394D-03 0.214749D-03 0.000000D+00 0.000000D+00 -0.133289D-05
56 -0.280676D-01 0.498474D-01 0.000000D+00 -0.120201D-05 -0.322694D-02
57 0.198920D-01 -0.514921D-01 0.000000D+00 0.119829D-05 0.183748D-02
58 -0.487891D-01 0.780658D-01 0.000000D+00 -0.492344D-05 -0.687641D-02
59 0.000000D+00 0.000000D+00 -0.827682D-02 0.000000D+00 0.000000D+00
60 -0.357547D-02 0.464960D-02 0.000000D+00 0.000000D+00 -0.590230D-03
36 37 38 39 40
36 -0.139096D+02
37 -0.205189D+00 -0.141264D+02
38 0.000000D+00 0.000000D+00 -0.135294D+02
39 -0.579974D+01 0.123913D+01 0.000000D+00 -0.118264D+02
40 0.181039D+01 0.901897D+00 0.000000D+00 -0.227888D+00 -0.125702D+02
41 0.189282D+01 -0.501596D+01 0.000000D+00 -0.188487D+01 -0.701508D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 -0.166832D-05 -0.559929D-05
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.547257D-05
45 0.000000D+00 0.151405D-05 0.000000D+00 -0.470907D-05 -0.142465D-04
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05 -0.135275D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.279360D-05
54 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 -0.132381D-05 0.546481D-05 0.000000D+00 -0.899800D-04 -0.899051D-05
56 -0.157599D-02 0.718808D-02 0.000000D+00 -0.131786D-01 -0.381563D-02
57 -0.936307D-04 -0.411912D-02 0.000000D+00 0.736175D-03 0.505706D-02
58 -0.337887D-02 0.144813D-01 0.000000D+00 -0.243151D-01 -0.591961D-02
59 0.000000D+00 0.000000D+00 -0.914227D-03 0.000000D+00 0.000000D+00
60 -0.499790D-03 0.123281D-02 0.000000D+00 -0.434274D-02 -0.284959D-03
41 42 43 44 45
41 -0.105976D+02
42 0.000000D+00 -0.299515D+02
43 0.000000D+00 -0.730563D+01 -0.168665D+02
44 0.000000D+00 0.568955D-01 0.659509D+00 -0.158095D+02
45 0.000000D+00 -0.580356D-01 -0.695070D+00 -0.121219D+00 -0.162553D+02
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 -0.178997D+01 -0.729421D+01 -0.621681D+01 0.103346D+01
48 0.000000D+00 -0.119053D-03 -0.119200D+01 0.128429D+01 0.150070D+01
49 0.000000D+00 -0.126703D+01 -0.638080D+01 0.437176D+01 0.475725D+01
50 0.000000D+00 -0.136144D+01 -0.428247D+01 0.283839D+00 0.415758D+01
51 0.000000D+00 -0.159832D+01 -0.532677D+01 0.460847D+01 0.156277D+01
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.165700D+00 -0.156263D+01 0.177818D+01 0.784311D+00
54 0.000000D+00 -0.170994D+00 -0.149872D+01 0.549605D+00 0.174867D+01
55 0.000000D+00 0.000000D+00 -0.393326D-01 -0.268527D-01 -0.901428D-01
56 -0.136886D-03 -0.376144D-01 -0.873395D+00 -0.322146D+00 -0.128237D+01
57 0.885122D-04 0.258319D-01 0.432389D+00 -0.166077D+00 0.683605D+00
58 -0.310128D-03 0.861148D-01 0.123210D+01 0.504149D+00 0.162635D+01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.259877D-04 -0.336535D-01 -0.515363D+00 -0.443109D+00 -0.585820D+00
46 47 48 49 50
46 -0.153826D+02
47 0.000000D+00 -0.125702D+02
48 0.000000D+00 -0.169320D+00 -0.279947D+02
49 0.000000D+00 -0.159724D+01 -0.681964D+01 -0.149043D+02
50 0.000000D+00 -0.181039D+01 -0.395120D-01 -0.453391D+00 -0.139096D+02
51 0.000000D+00 -0.901897D+00 -0.101801D+00 -0.117960D+01 -0.205189D+00
52 -0.342767D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 -0.227888D+00 -0.169311D+01 -0.669903D+01 0.579974D+01
54 0.000000D+00 -0.701508D+00 -0.168575D+01 -0.633590D+01 -0.189282D+01
55 0.000000D+00 -0.412076D-01 0.000000D+00 -0.950634D-04 -0.143052D-03
56 0.000000D+00 -0.579483D+00 -0.861421D-04 -0.322262D-01 -0.260094D-01
57 0.000000D+00 -0.616083D-01 0.129677D-03 0.273340D-01 0.130176D-01
58 0.000000D+00 0.802823D+00 0.279285D-03 0.565502D-01 0.472628D-01
59 -0.320019D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 -0.829766D+00 -0.164095D-03 -0.200092D-01 -0.229324D-01
51 52 53 54 55
51 -0.141264D+02
52 0.000000D+00 -0.135294D+02
53 -0.123913D+01 0.000000D+00 -0.118264D+02
54 0.501596D+01 0.000000D+00 -0.188487D+01 -0.105976D+02
55 -0.308691D-03 0.000000D+00 -0.740178D-04 -0.903379D-05 -0.314102D+02
56 -0.579440D-01 0.000000D+00 -0.127885D-01 -0.341579D-02 -0.766791D+01
57 0.507755D-01 0.000000D+00 0.153522D-01 0.204003D-02 0.105005D+00
58 0.940178D-01 0.000000D+00 0.184192D-01 0.663300D-02 -0.202337D-01
59 0.000000D+00 -0.934386D-02 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.285564D-01 0.000000D+00 -0.423604D-02 -0.388872D-02 -0.188217D+01
56 57 58 59 60
56 -0.183262D+02
57 0.122530D+01 -0.173711D+02
58 -0.233511D+00 -0.701377D-01 -0.176597D+02
59 0.000000D+00 0.000000D+00 0.000000D+00 -0.167951D+02
60 -0.780010D+01 -0.626186D+01 0.223570D+01 0.000000D+00 -0.133017D+02
SVDSVc IOpt= 1 NormSV=T IR=1
SVDSVc V= 2.49D+00 2.27D+00 2.04D+00 1.91D+00 1.89D+00 1.69D+00 1.49D+00 1.34D+00 1.19D+00 1.17D+00
SVDSVc V= 9.88D-01 9.79D-01 9.65D-01 9.40D-01 9.26D-01 4.04D-01 3.53D-01 3.42D-01 3.21D-01 3.14D-01
SVDSVc V= 2.98D-01 2.83D-01 2.24D-01 2.16D-01 1.93D-01
SVDSVc IOpt= 1 NormSV=T IR=2
SVDSVc V= 1.34D+00 1.18D+00 1.09D+00 7.59D-01 5.98D-01
SVDSVc IOpt= 1 NormSV=T IR=3
SVDSVc V= 1.52D+00 1.22D+00 8.41D-01 7.73D-01 6.76D-01
SVDSVc IOpt= 1 NormSV=T IR=4
SVDSVc V= 2.32D+00 2.19D+00 2.05D+00 1.81D+00 1.65D+00 1.52D+00 1.45D+00 1.42D+00 1.35D+00 1.25D+00
SVDSVc V= 9.98D-01 9.68D-01 9.38D-01 9.26D-01 9.23D-01 4.28D-01 4.05D-01 3.60D-01 3.21D-01 2.99D-01
SVDSVc V= 2.91D-01 2.62D-01 2.49D-01 1.95D-01 1.81D-01
TstOVc: Largest diagonal error= 2.89D-15 IB=4 I= 39.
TstOVc: Largest same sym error= 2.09D-15 IB=4 I= 57 J= 56.
TstOVc: Largest diff sym error= 2.37D-16 IB=4 JB=1 I= 59 J= 22.
Orthogonalized basis functions:
1 2 3 4 5
1 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02
2 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01
3 -0.209278D-01 0.120511D-02 0.213806D+00 -0.690525D-01 -0.294840D-01
4 0.107047D+00 -0.143464D+00 -0.389470D-01 -0.700541D-01 -0.174217D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01
7 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00
8 0.878976D-01 -0.212544D-01 0.539543D-02 0.200546D+00 -0.166830D+00
9 0.730159D-01 -0.918880D-01 0.665933D-01 -0.130797D+00 -0.139740D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02
12 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01
13 0.108981D+00 -0.454256D-01 -0.421833D-01 0.170090D+00 -0.179043D+00
14 -0.356932D-01 0.500562D-01 0.168253D+00 0.995222D-01 -0.706072D-02
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.542703D-01 0.119152D-01 0.221035D-01 0.727068D-01 0.638217D-02
17 0.211628D+00 0.458504D-01 0.608970D-01 0.161465D+00 0.269624D-01
18 0.209278D-01 -0.120511D-02 -0.213806D+00 0.690525D-01 0.294840D-01
19 -0.107047D+00 0.143464D+00 0.389470D-01 0.700541D-01 0.174217D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.545309D-01 -0.786279D-02 -0.551324D-01 -0.179465D-01 0.410776D-01
22 0.210546D+00 -0.208137D-01 -0.133880D+00 -0.425182D-01 0.105875D+00
23 -0.878976D-01 0.212544D-01 -0.539543D-02 -0.200546D+00 0.166830D+00
24 -0.730159D-01 0.918880D-01 -0.665933D-01 0.130797D+00 0.139740D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00
27 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00
28 0.741289D-01 0.364409D-01 -0.121101D+00 -0.715917D-01 0.200939D+00
29 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01
30 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01
31 0.123525D-01 0.519575D-01 -0.153656D+00 0.581693D-01 0.349418D-01
32 -0.386802D-01 0.538100D-01 -0.735748D-01 -0.139612D+00 -0.149999D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01
35 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00
36 -0.178696D-03 -0.449688D-01 -0.804336D-01 0.221796D-01 0.579420D-01
37 -0.214817D-01 -0.594250D-01 -0.951562D-03 -0.103903D+00 -0.115228D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01
40 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01
41 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00
42 0.152468D-01 0.717978D-01 0.390114D-01 0.232067D-01 0.120984D-01
43 0.662662D-01 0.234589D+00 0.104437D+00 0.577304D-01 0.227445D-01
44 -0.123525D-01 -0.519575D-01 0.153656D+00 -0.581693D-01 -0.349418D-01
45 0.386802D-01 -0.538100D-01 0.735748D-01 0.139612D+00 0.149999D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.329950D-01 0.126642D+00 0.151111D+00 -0.203219D-01 -0.187016D-01
48 0.781329D-02 0.710858D-01 -0.372786D-01 -0.360341D-01 -0.534468D-01
49 0.319426D-01 0.233210D+00 -0.924880D-01 -0.845575D-01 -0.125243D+00
50 0.178696D-03 0.449688D-01 0.804336D-01 -0.221796D-01 -0.579420D-01
51 0.214817D-01 0.594250D-01 0.951562D-03 0.103903D+00 0.115228D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.248745D-01 0.130450D+00 -0.114334D+00 -0.386120D-01 -0.262894D-01
54 0.100472D-01 0.125340D+00 -0.465111D-01 -0.118584D+00 -0.159782D+00
55 0.544828D-01 -0.172588D-01 0.400916D-01 -0.633126D-01 0.381483D-02
56 0.210473D+00 -0.482088D-01 0.103009D+00 -0.144853D+00 0.231533D-01
57 -0.108981D+00 0.454256D-01 0.421833D-01 -0.170090D+00 0.179043D+00
58 0.356932D-01 -0.500562D-01 -0.168253D+00 -0.995222D-01 0.706072D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.730566D-01 0.508522D-02 0.125955D+00 -0.173433D+00 0.116399D+00
6 7 8 9 10
1 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01
2 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01
3 0.122484D+00 -0.190106D-01 0.825214D-01 0.375568D-01 0.322258D+00
4 -0.969028D-02 -0.221333D-01 0.681882D-02 0.286448D+00 -0.962101D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01
7 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01
8 0.234395D-01 -0.116138D-01 -0.911609D-01 -0.446448D-02 -0.298641D+00
9 0.956031D-02 -0.185567D+00 0.122895D+00 -0.260271D+00 0.181483D-01
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.397135D-01 -0.505218D-01 -0.259719D-01 -0.417133D-02 0.560021D-01
12 0.758247D-01 -0.645730D-01 -0.396722D-01 -0.152967D-02 0.235294D-01
13 -0.362307D-01 0.219319D-01 0.132250D+00 0.505349D-01 0.262656D+00
14 0.154798D+00 0.847730D-01 -0.143982D+00 0.286911D+00 0.365288D-01
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.318133D-01 0.539232D-01 -0.706316D-01 -0.180361D-01 0.276735D-01
17 0.536502D-01 0.737772D-01 -0.745104D-01 -0.240356D-01 0.205274D-01
18 -0.122484D+00 0.190106D-01 -0.825214D-01 -0.375568D-01 -0.322258D+00
19 0.969028D-02 0.221333D-01 -0.681882D-02 -0.286448D+00 0.962101D-02
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 -0.589276D-01 0.382022D-01 0.185639D-01 -0.286869D-01 -0.405100D-01
22 -0.104178D+00 0.620277D-01 0.133558D-01 -0.116195D-01 -0.129800D-01
23 -0.234395D-01 0.116138D-01 0.911609D-01 0.446448D-02 0.298641D+00
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16 17 18 19 20
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21 22 23 24 25
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21 0.624496D-01 0.721931D-01 0.110962D+00 -0.257082D-01 0.156936D+00
22 -0.240923D+00 -0.354732D+00 -0.570795D+00 0.139649D+00 -0.868539D+00
23 -0.465825D+00 0.341414D+00 -0.291230D+00 0.179675D-03 0.255136D+00
24 -0.283386D+00 -0.478939D+00 0.136426D+00 -0.157786D+00 0.230674D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 -0.520965D+00 -0.185923D+00 -0.349556D+00 -0.123471D-01 -0.137292D+00
27 0.375902D+00 -0.468411D+00 -0.213415D-02 -0.632562D-01 0.125155D+00
28 0.520965D+00 0.185923D+00 0.349556D+00 0.123471D-01 0.137292D+00
29 0.686337D-01 -0.838848D-02 -0.761852D-01 0.167852D+00 0.484621D-01
30 -0.294458D+00 0.455767D-01 0.354430D+00 -0.930605D+00 -0.248255D+00
31 0.107619D-01 -0.128218D+00 -0.173143D+00 -0.300008D+00 -0.720345D-01
32 0.383654D+00 0.182445D+00 -0.340494D+00 -0.369303D+00 0.286194D-01
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.532464D-01 0.398179D-01 -0.625458D-01 -0.168028D+00 -0.297936D-01
35 -0.245526D+00 -0.179106D+00 0.327593D+00 0.934179D+00 0.167351D+00
36 0.171280D+00 0.959495D-01 0.303861D-02 -0.309300D+00 -0.307448D-01
37 -0.155775D+00 -0.557772D-01 0.617108D-01 -0.345474D+00 -0.768162D-01
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 -0.691316D-01 0.497611D-02 -0.177316D+00 -0.196237D+00 -0.593642D-01
40 0.841966D-01 -0.975189D-01 -0.225556D+00 0.222617D+00 0.430866D-01
41 0.269345D+00 0.138547D+00 -0.170480D+00 -0.213403D+00 -0.259636D-01
42 -0.686337D-01 0.838848D-02 0.761852D-01 -0.167852D+00 -0.484621D-01
43 0.294458D+00 -0.455767D-01 -0.354430D+00 0.930605D+00 0.248255D+00
44 0.107619D-01 -0.128218D+00 -0.173143D+00 -0.300008D+00 -0.720345D-01
45 0.383654D+00 0.182445D+00 -0.340494D+00 -0.369303D+00 0.286194D-01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 -0.841966D-01 0.975189D-01 0.225556D+00 -0.222617D+00 -0.430866D-01
48 -0.532464D-01 -0.398179D-01 0.625458D-01 0.168028D+00 0.297936D-01
49 0.245526D+00 0.179106D+00 -0.327593D+00 -0.934179D+00 -0.167351D+00
50 0.171280D+00 0.959495D-01 0.303861D-02 -0.309300D+00 -0.307448D-01
51 -0.155775D+00 -0.557772D-01 0.617108D-01 -0.345474D+00 -0.768162D-01
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.691316D-01 -0.497611D-02 0.177316D+00 0.196237D+00 0.593642D-01
54 -0.269345D+00 -0.138547D+00 0.170480D+00 0.213403D+00 0.259636D-01
55 -0.288325D-01 0.146538D+00 0.610025D-02 0.454382D-01 -0.154100D+00
56 0.933568D-01 -0.714209D+00 -0.282557D-01 -0.263605D+00 0.850446D+00
57 0.467901D+00 -0.231823D+00 0.197232D+00 0.669724D-01 -0.319039D+00
58 -0.158361D-01 0.549512D-01 0.581171D+00 -0.819925D-01 0.128614D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 -0.375902D+00 0.468411D+00 0.213415D-02 0.632562D-01 -0.125155D+00
NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
SetAtRh: ITypeU= 23 NETotI= 0 ICharg= 1 NETot= 0.
StAtR1: I= 1 I1= 1 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 2 I1= 2 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 3 I1= 3 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 4 I1= 4 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 5 I1= 5 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 6 I1= 6 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 7 I1= 7 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 8 I1= 8 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 9 I1= 9 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 10 I1= 10 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 11 I1= 11 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 12 I1= 12 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 13 I1= 13 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 14 I1= 14 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 15 I1= 15 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 16 I1= 16 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 17 I1= 17 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 18 I1= 18 IA= 1 C= 1.0 OKShel=T
S
1
StAtR1: I= 19 I1= 19 IA= 6 C= 6.0 OKShel=TTT
SSP
222
StAtR1: I= 20 I1= 20 IA= 1 C= 1.0 OKShel=T
S
1
I= 1 IA= 6 I1= 1 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 2 IA= 6 I1= 2 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 3 IA= 6 I1= 3 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 4 IA= 6 I1= 4 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 5 IA= 6 I1= 5 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 6 IA= 1 I1= 6 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 7 IA= 1 I1= 7 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 8 IA= 1 I1= 8 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 9 IA= 6 I1= 9 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 10 IA= 6 I1= 10 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 11 IA= 1 I1= 11 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 12 IA= 1 I1= 12 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 13 IA= 1 I1= 13 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 14 IA= 6 I1= 14 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 15 IA= 1 I1= 15 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 16 IA= 6 I1= 16 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 17 IA= 1 I1= 17 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 18 IA= 1 I1= 18 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
I= 19 IA= 6 I1= 19 NAtG= 0 NE= 6.000 C= 0.000 Err=-6.00D+00
I= 20 IA= 1 I1= 20 NAtG= 0 NE= 1.000 C= 0.000 Err=-1.00D+00
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20.
IGWInf( 1) = 32 (NGWInf)
IGWInf( 2) = 20 (NAtomA)
IGWInf( 3) = 5 (IRadAn)
IGWInf( 4) = -1 (IRanWt)
IGWInf( 5) = 0 (IRanGd)
IGWInf( 6) = 2 (IRType)
IGWInf( 7) = 0 (NRdTot)
IGWInf( 8) = 0 (NGWTot)
IGWInf( 9) = 447680 (LGWBtD)
IGWInf(10) = 0 (NAtBtD)
IGWInf(11) = 0 (NIRBtD)
IGWInf(12) = 0 (NRRBtD)
IGWInf(13) = 1 (NClRep)
IGWInf(14) = 0 (ICntr3)
IGWInf(15) = 0 (IPFlag)
IGWInf(16) = 0 (IGet)
IGWInf(17) = 0
IGWInf(18) = 59
IGWInf(19) = 59
IGWInf(20) = 59
IGWInf(21) = 59
IGWInf(22) = 59
IGWInf(23) = 20
IGWInf(24) = 20
IGWInf(25) = 0
IGWInf(26) = 0
IGWInf(27) = 0
IGWInf(28) = 0
IGWInf(29) = 0
IGWInf(30) = 0
IGWInf(31) = 0
IGWInf(32) = 0
IAtBtD:
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
Leave Link 302 at Wed Apr 4 10:53:08 2018, MaxMem= 805306368 cpu: 1.8 elap: 0.3
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv will not compute anything.
Fermi contact integrals:
1 2 3 4 5
1 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.215555D+00 0.340554D-01 0.134744D-02 0.232388D-03 0.131036D-02
3 0.000000D+00 -0.530818D-01 -0.214442D-02 -0.124949D-03 0.103983D-02
4 0.000000D+00 0.194700D-01 0.251041D-02 0.653809D-03 0.304755D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00
7 0.340554D-01 0.215555D+00 0.356843D-01 0.131036D-02 0.299197D-03
8 0.530818D-01 0.000000D+00 -0.110064D-01 0.103983D-02 0.635621D-03
9 -0.194700D-01 0.000000D+00 0.581696D-01 0.304755D-02 0.549627D-03
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00 0.000000D+00
12 0.134744D-02 0.356843D-01 0.215555D+00 0.339467D-01 0.146098D-02
13 0.214442D-02 0.110064D-01 0.000000D+00 0.418412D-01 0.348464D-02
14 -0.251041D-02 -0.581696D-01 0.000000D+00 0.377641D-01 0.675984D-03
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
17 0.232388D-03 0.131036D-02 0.339467D-01 0.215555D+00 0.340554D-01
18 0.124949D-03 -0.103983D-02 -0.418412D-01 0.000000D+00 0.530818D-01
19 -0.653809D-03 -0.304755D-02 -0.377641D-01 0.000000D+00 -0.194700D-01
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
22 0.131036D-02 0.299197D-03 0.146098D-02 0.340554D-01 0.215555D+00
23 -0.103983D-02 -0.635621D-03 -0.348464D-02 -0.530818D-01 0.000000D+00
24 -0.304755D-02 -0.549627D-03 -0.675984D-03 0.194700D-01 0.000000D+00
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.470057D-02 0.586548D-01 0.497076D-02 0.638353D-04 0.817050D-05
27 0.645491D-04 0.492448D-02 0.585060D-01 0.477703D-02 0.689322D-04
28 0.638353D-04 0.817050D-05 0.677342D-04 0.470057D-02 0.586548D-01
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.151842D-05 0.105097D-02 0.281283D-01 0.868373D-03
31 0.000000D+00 0.000000D+00 -0.756778D-03 0.105060D-01 0.144553D-02
32 0.000000D+00 -0.574194D-05 -0.253016D-02 -0.458845D-01 -0.168876D-02
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.183543D-05 0.965191D-03 0.884461D-04
36 0.000000D+00 0.000000D+00 -0.292034D-05 -0.519018D-03 0.701701D-04
37 0.000000D+00 0.000000D+00 -0.628945D-05 -0.239002D-02 -0.262166D-03
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.163628D-05 0.640147D-03 0.653094D-03
40 0.000000D+00 0.406743D-05 0.118252D-02 0.457749D-02 0.517079D-04
41 0.000000D+00 0.000000D+00 0.000000D+00 0.458639D-04 0.232364D-05
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.281283D-01 0.868373D-03 0.128636D-05 0.000000D+00 0.151842D-05
44 -0.105060D-01 -0.144553D-02 -0.247565D-05 0.000000D+00 0.000000D+00
45 0.458845D-01 0.168876D-02 0.426938D-05 0.000000D+00 0.574194D-05
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.457749D-02 0.517079D-04 0.000000D+00 0.000000D+00 0.406743D-05
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.965191D-03 0.884461D-04 0.000000D+00 0.000000D+00 0.000000D+00
50 0.519018D-03 -0.701701D-04 0.000000D+00 0.000000D+00 0.000000D+00
51 0.239002D-02 0.262166D-03 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.640147D-03 0.653094D-03 0.201335D-05 0.000000D+00 0.000000D+00
54 0.458639D-04 0.232364D-05 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.339467D-01 0.146098D-02 0.314525D-03 0.134744D-02 0.356843D-01
57 -0.418412D-01 -0.348464D-02 -0.831776D-03 -0.214442D-02 -0.110064D-01
58 -0.377641D-01 -0.675984D-03 0.286808D-03 0.251041D-02 0.581696D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.477703D-02 0.689322D-04 0.856840D-05 0.645491D-04 0.492448D-02
6 7 8 9 10
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.365540D-02 0.129396D-04 0.127516D-04 0.000000D+00 0.000000D+00
3 -0.794270D-02 -0.340046D-04 0.207983D-04 0.000000D+00 0.000000D+00
4 -0.794699D-03 0.286991D-04 0.386424D-04 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.733850D-01 0.388566D-02 0.000000D+00 0.151842D-05 0.000000D+00
8 -0.971351D-01 -0.505032D-02 0.252241D-05 0.000000D+00 0.000000D+00
9 -0.817743D-01 0.673572D-02 0.216485D-05 0.574194D-05 0.000000D+00
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.393366D-02 0.732092D-01 0.137867D-04 0.105097D-02 0.183543D-05
13 -0.227721D-02 -0.119803D+00 0.444223D-04 0.756778D-03 0.292034D-05
14 -0.819884D-02 0.410516D-01 0.160995D-04 0.253016D-02 0.628945D-05
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.127516D-04 0.373366D-02 0.365540D-02 0.281283D-01 0.965191D-03
18 -0.207983D-04 -0.782002D-02 0.794270D-02 -0.105060D-01 0.519018D-03
19 -0.386424D-04 -0.222782D-02 0.794699D-03 0.458845D-01 0.239002D-02
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.141086D-04 0.733850D-01 0.868373D-03 0.884461D-04
23 -0.252241D-05 -0.482697D-04 0.971351D-01 -0.144553D-02 -0.701701D-04
24 -0.216485D-05 -0.151349D-05 0.817743D-01 0.168876D-02 0.262166D-03
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.628247D+00 0.202317D-02 0.000000D+00 0.000000D+00 0.000000D+00
27 0.202317D-02 0.628247D+00 0.000000D+00 0.100372D-02 0.418796D-05
28 0.000000D+00 0.000000D+00 0.628247D+00 0.741214D-03 0.756512D-03
29 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
30 0.000000D+00 0.479467D-03 0.321682D-03 0.215555D+00 0.410850D-01
31 0.000000D+00 -0.842362D-03 0.804908D-03 0.000000D+00 0.443157D-01
32 0.000000D+00 -0.983809D-03 -0.398679D-03 0.000000D+00 0.518684D-01
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01
35 0.000000D+00 0.000000D+00 0.330450D-03 0.410850D-01 0.215555D+00
36 0.000000D+00 0.000000D+00 0.538982D-03 -0.443157D-01 0.000000D+00
37 0.000000D+00 -0.108508D-05 -0.746473D-03 -0.518684D-01 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.470274D-02 0.522728D-02 0.588881D-01
40 0.000000D+00 0.276701D-02 0.984638D-05 0.582581D-01 0.571394D-02
41 0.000000D+00 0.000000D+00 0.108480D-04 0.542436D-02 0.588540D-01
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.321682D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
44 -0.804908D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
45 0.398679D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.984638D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.330450D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
50 -0.538982D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
51 0.746473D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.470274D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
54 0.108480D-04 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.137867D-04 0.000000D+00 0.393366D-02 0.128636D-05 0.000000D+00
57 -0.444223D-04 -0.333745D-05 0.227721D-02 -0.247565D-05 0.000000D+00
58 -0.160995D-04 0.114878D-05 0.819884D-02 0.426938D-05 0.000000D+00
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.000000D+00 0.202317D-02 0.000000D+00 0.000000D+00
11 12 13 14 15
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.000000D+00 0.000000D+00 0.000000D+00 0.281283D-01 0.353023D-02
3 0.000000D+00 0.000000D+00 0.000000D+00 0.105060D-01 0.498311D-02
4 0.000000D+00 0.000000D+00 0.000000D+00 -0.458845D-01 -0.592685D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.868373D-03 0.966282D-05
8 0.000000D+00 0.000000D+00 0.000000D+00 0.144553D-02 0.264768D-04
9 0.000000D+00 0.136022D-05 0.000000D+00 -0.168876D-02 -0.209114D-04
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.594947D-03 0.000000D+00 0.128636D-05 0.000000D+00
13 0.000000D+00 -0.211582D-03 0.000000D+00 0.247565D-05 0.000000D+00
14 0.000000D+00 0.156280D-02 0.000000D+00 -0.426938D-05 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.265227D-03 0.353023D-02 0.825155D-05 0.000000D+00 0.000000D+00
18 0.429871D-03 -0.498311D-02 0.160892D-05 0.000000D+00 0.000000D+00
19 0.617012D-03 0.592685D-02 0.289996D-04 0.000000D+00 0.000000D+00
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.272311D-03 0.966282D-05 0.000000D+00 0.151842D-05 0.000000D+00
23 0.788942D-04 -0.264768D-04 0.000000D+00 0.000000D+00 0.000000D+00
24 0.766440D-03 0.209114D-04 0.000000D+00 -0.574194D-05 -0.136022D-05
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.000000D+00 0.000000D+00 0.000000D+00 0.741214D-03 0.984638D-05
27 0.000000D+00 0.276701D-02 0.000000D+00 0.000000D+00 0.000000D+00
28 0.470274D-02 0.984638D-05 0.108480D-04 0.000000D+00 0.000000D+00
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.420215D-02 0.729161D-01 0.441117D-02 0.000000D+00 0.000000D+00
31 0.823290D-02 -0.123539D+00 0.233762D-02 0.000000D+00 0.000000D+00
32 0.366527D-02 0.252183D-01 0.910440D-02 0.000000D+00 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.736605D-01 0.472243D-02 0.736201D-01 0.000000D+00 0.000000D+00
36 0.126295D+00 -0.922321D-02 -0.399271D-01 0.000000D+00 0.000000D+00
37 -0.174420D-01 -0.379039D-02 0.121001D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.628247D+00 0.248155D-03 0.104761D-01 0.000000D+00 0.000000D+00
40 0.248155D-03 0.628247D+00 0.226539D-02 0.000000D+00 0.000000D+00
41 0.104761D-01 0.226539D-02 0.628247D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
43 0.000000D+00 0.000000D+00 0.000000D+00 0.215555D+00 0.729161D-01
44 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.123539D+00
45 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.252183D-01
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.000000D+00 0.000000D+00 0.000000D+00 0.582581D-01 0.628247D+00
48 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.000000D+00 0.000000D+00 0.000000D+00 0.410850D-01 0.472243D-02
50 0.000000D+00 0.000000D+00 0.000000D+00 0.443157D-01 0.922321D-02
51 0.000000D+00 0.000000D+00 0.000000D+00 0.518684D-01 0.379039D-02
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.000000D+00 0.000000D+00 0.000000D+00 0.522728D-02 0.248155D-03
54 0.000000D+00 0.000000D+00 0.000000D+00 0.542436D-02 0.226539D-02
55 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
56 0.000000D+00 0.000000D+00 0.000000D+00 0.105097D-02 0.594947D-03
57 0.000000D+00 0.000000D+00 0.000000D+00 -0.756778D-03 0.211582D-03
58 0.000000D+00 0.000000D+00 0.000000D+00 -0.253016D-02 -0.156280D-02
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.000000D+00 0.000000D+00 0.000000D+00 0.100372D-02 0.276701D-02
16 17 18 19 20
1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
2 0.965191D-03 0.265227D-03 0.825155D-05 0.339467D-01 0.373366D-02
3 -0.519018D-03 -0.429871D-03 -0.160892D-05 0.418412D-01 0.782002D-02
4 -0.239002D-02 -0.617012D-03 -0.289996D-04 0.377641D-01 0.222782D-02
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.884461D-04 0.272311D-03 0.000000D+00 0.146098D-02 0.141086D-04
8 0.701701D-04 -0.788942D-04 0.000000D+00 0.348464D-02 0.482697D-04
9 -0.262166D-03 -0.766440D-03 0.000000D+00 0.675984D-03 0.151349D-05
10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.314525D-03 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.831776D-03 0.333745D-05
14 0.000000D+00 0.000000D+00 0.000000D+00 -0.286808D-03 -0.114878D-05
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
17 0.000000D+00 0.000000D+00 0.000000D+00 0.134744D-02 0.129396D-04
18 0.000000D+00 0.000000D+00 0.000000D+00 0.214442D-02 0.340046D-04
19 0.000000D+00 0.000000D+00 0.000000D+00 -0.251041D-02 -0.286991D-04
20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
22 0.000000D+00 0.000000D+00 0.000000D+00 0.356843D-01 0.388566D-02
23 0.000000D+00 0.000000D+00 0.000000D+00 0.110064D-01 0.505032D-02
24 0.000000D+00 0.000000D+00 0.000000D+00 -0.581696D-01 -0.673572D-02
25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
26 0.756512D-03 0.470274D-02 0.108480D-04 0.677342D-04 0.000000D+00
27 0.000000D+00 0.000000D+00 0.000000D+00 0.856840D-05 0.000000D+00
28 0.000000D+00 0.000000D+00 0.000000D+00 0.497076D-02 0.202317D-02
29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
30 0.000000D+00 0.000000D+00 0.000000D+00 0.128636D-05 0.000000D+00
31 0.000000D+00 0.000000D+00 0.000000D+00 0.247565D-05 0.000000D+00
32 0.000000D+00 0.000000D+00 0.000000D+00 -0.426938D-05 0.000000D+00
33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
39 0.000000D+00 0.000000D+00 0.000000D+00 0.201335D-05 0.000000D+00
40 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
41 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
42 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
43 0.410850D-01 0.420215D-02 0.441117D-02 0.105097D-02 0.479467D-03
44 -0.443157D-01 -0.823290D-02 -0.233762D-02 0.756778D-03 0.842362D-03
45 -0.518684D-01 -0.366527D-02 -0.910440D-02 0.253016D-02 0.983809D-03
46 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
47 0.571394D-02 0.248155D-03 0.226539D-02 0.118252D-02 0.276701D-02
48 0.614289D+01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
49 0.215555D+00 0.736605D-01 0.736201D-01 0.183543D-05 0.000000D+00
50 0.000000D+00 -0.126295D+00 0.399271D-01 0.292034D-05 0.000000D+00
51 0.000000D+00 0.174420D-01 -0.121001D+00 0.628945D-05 0.108508D-05
52 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
53 0.588881D-01 0.628247D+00 0.104761D-01 0.163628D-05 0.000000D+00
54 0.588540D-01 0.104761D-01 0.628247D+00 0.000000D+00 0.000000D+00
55 0.000000D+00 0.000000D+00 0.000000D+00 0.614289D+01 0.000000D+00
56 0.183543D-05 0.000000D+00 0.000000D+00 0.215555D+00 0.732092D-01
57 -0.292034D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.119803D+00
58 -0.628945D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.410516D-01
59 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
60 0.418796D-05 0.000000D+00 0.000000D+00 0.585060D-01 0.628247D+00
Leave Link 303 at Wed Apr 4 10:53:09 2018, MaxMem= 805306368 cpu: 0.2 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -381.926332518291
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
Beta Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG)
Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG)
(AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU)
(BU) (AG) (AG) (BU) (AG) (BU)
The electronic state of the initial guess is 2-BG.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Leave Link 401 at Wed Apr 4 10:53:09 2018, MaxMem= 805306368 cpu: 2.0 elap: 0.3
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8753509.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 805306368 LenX= 804280494 LenY= 804276453
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -382.054154973827
DIIS: error= 1.39D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.054154973827 IErMin= 1 ErrMin= 1.39D-02
ErrMax= 1.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-02 BMatP= 8.59D-02
IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.194 Goal= None Shift= 0.000
Gap= 0.070 Goal= None Shift= 0.000
GapD= 0.070 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=6.10D-03 MaxDP=8.42D-02 OVMax= 1.66D-01
Cycle 2 Pass 0 IDiag 1:
E= -382.063192743218 Delta-E= -0.009037769391 Rises=F Damp=T
DIIS: error= 8.46D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.063192743218 IErMin= 2 ErrMin= 8.46D-03
ErrMax= 8.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 8.59D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.46D-02
Coeff-Com: -0.981D+00 0.198D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.898D+00 0.190D+01
Gap= 0.199 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.29D-03 MaxDP=3.20D-02 DE=-9.04D-03 OVMax= 1.36D-01
Cycle 3 Pass 0 IDiag 1:
E= -382.078721233820 Delta-E= -0.015528490602 Rises=F Damp=F
DIIS: error= 7.75D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.078721233820 IErMin= 3 ErrMin= 7.75D-03
ErrMax= 7.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 2.82D-02
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.75D-02
Coeff-Com: -0.554D+00 0.949D+00 0.605D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.511D+00 0.875D+00 0.635D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.27D-03 MaxDP=2.99D-02 DE=-1.55D-02 OVMax= 4.06D-02
Cycle 4 Pass 0 IDiag 1:
E= -382.080793214567 Delta-E= -0.002071980747 Rises=F Damp=F
DIIS: error= 3.78D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.080793214567 IErMin= 4 ErrMin= 3.78D-03
ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02
Coeff-Com: -0.108D+00 0.169D+00 0.314D+00 0.625D+00
Coeff-En: 0.000D+00 0.000D+00 0.811D-01 0.919D+00
Coeff: -0.104D+00 0.163D+00 0.305D+00 0.636D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.086 Goal= None Shift= 0.000
RMSDP=4.95D-04 MaxDP=1.66D-02 DE=-2.07D-03 OVMax= 1.55D-02
Cycle 5 Pass 0 IDiag 1:
E= -382.081229615559 Delta-E= -0.000436400992 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081229615559 IErMin= 5 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.03D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: 0.210D-01-0.433D-01 0.662D-01 0.328D+00 0.628D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.206D-01-0.426D-01 0.652D-01 0.323D+00 0.633D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=2.01D-04 MaxDP=5.73D-03 DE=-4.36D-04 OVMax= 6.79D-03
Cycle 6 Pass 0 IDiag 1:
E= -382.081327803407 Delta-E= -0.000098187849 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081327803407 IErMin= 6 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 1.60D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: 0.239D-01-0.357D-01-0.123D+00-0.266D+00-0.201D+00 0.160D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.237D-01-0.355D-01-0.122D+00-0.264D+00-0.200D+00 0.160D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.92D-04 MaxDP=8.06D-03 DE=-9.82D-05 OVMax= 8.93D-03
Cycle 7 Pass 0 IDiag 1:
E= -382.081383217703 Delta-E= -0.000055414295 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081383217703 IErMin= 7 ErrMin= 2.87D-04
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.36D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.977D-02-0.117D-01-0.940D-01-0.245D+00-0.293D+00 0.106D+01
Coeff-Com: 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.974D-02-0.117D-01-0.938D-01-0.244D+00-0.292D+00 0.105D+01
Coeff: 0.578D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=9.79D-05 MaxDP=2.54D-03 DE=-5.54D-05 OVMax= 2.40D-03
Cycle 8 Pass 0 IDiag 1:
E= -382.081392011446 Delta-E= -0.000008793743 Rises=F Damp=F
DIIS: error= 5.18D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081392011446 IErMin= 8 ErrMin= 5.18D-05
ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-07 BMatP= 1.51D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-02 0.227D-02 0.676D-03-0.904D-03-0.245D-01 0.126D-02
Coeff-Com: 0.425D-01 0.980D+00
Coeff: -0.126D-02 0.227D-02 0.676D-03-0.904D-03-0.245D-01 0.126D-02
Coeff: 0.425D-01 0.980D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.10D-04 DE=-8.79D-06 OVMax= 3.99D-04
Cycle 9 Pass 0 IDiag 1:
E= -382.081392232502 Delta-E= -0.000000221057 Rises=F Damp=F
DIIS: error= 4.25D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -382.081392232502 IErMin= 9 ErrMin= 4.25D-05
ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 3.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-02 0.373D-02 0.218D-01 0.552D-01 0.503D-01-0.236D+00
Coeff-Com: -0.116D+00 0.607D+00 0.616D+00
Coeff: -0.279D-02 0.373D-02 0.218D-01 0.552D-01 0.503D-01-0.236D+00
Coeff: -0.116D+00 0.607D+00 0.616D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-2.21D-07 OVMax= 2.85D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 10 Pass 1 IDiag 1:
E= -382.081392396048 Delta-E= -0.000000163546 Rises=F Damp=F
DIIS: error= 7.44D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -382.081392396048 IErMin= 1 ErrMin= 7.44D-06
ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=8.47D-06 MaxDP=1.51D-04 DE=-1.64D-07 OVMax= 9.70D-05
Cycle 11 Pass 1 IDiag 1:
E= -382.081392400054 Delta-E= -0.000000004006 Rises=F Damp=F
DIIS: error= 1.30D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -382.081392400054 IErMin= 1 ErrMin= 7.44D-06
ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.519D+00 0.481D+00
Coeff: 0.519D+00 0.481D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.74D-06 MaxDP=2.95D-05 DE=-4.01D-09 OVMax= 8.31D-05
Cycle 12 Pass 1 IDiag 1:
E= -382.081392405426 Delta-E= -0.000000005372 Rises=F Damp=F
DIIS: error= 3.49D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -382.081392405426 IErMin= 3 ErrMin= 3.49D-06
ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D+00 0.124D+00 0.106D+01
Coeff: -0.183D+00 0.124D+00 0.106D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.69D-05 DE=-5.37D-09 OVMax= 5.94D-05
Cycle 13 Pass 1 IDiag 1:
E= -382.081392406965 Delta-E= -0.000000001539 Rises=F Damp=F
DIIS: error= 2.71D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -382.081392406965 IErMin= 4 ErrMin= 2.71D-06
ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 1.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.293D+00-0.592D-01 0.737D+00 0.615D+00
Coeff: -0.293D+00-0.592D-01 0.737D+00 0.615D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=7.24D-07 MaxDP=1.29D-05 DE=-1.54D-09 OVMax= 3.11D-05
Cycle 14 Pass 1 IDiag 1:
E= -382.081392407561 Delta-E= -0.000000000596 Rises=F Damp=F
DIIS: error= 8.49D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -382.081392407561 IErMin= 5 ErrMin= 8.49D-07
ErrMax= 8.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-11 BMatP= 8.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.194D-01-0.545D-01-0.195D-01 0.687D-01 0.102D+01
Coeff: -0.194D-01-0.545D-01-0.195D-01 0.687D-01 0.102D+01
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=4.19D-07 MaxDP=8.13D-06 DE=-5.96D-10 OVMax= 2.14D-05
Cycle 15 Pass 1 IDiag 1:
E= -382.081392407693 Delta-E= -0.000000000132 Rises=F Damp=F
DIIS: error= 4.96D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -382.081392407693 IErMin= 6 ErrMin= 4.96D-07
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.45D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-01-0.145D-01-0.179D+00-0.163D+00 0.298D+00 0.987D+00
Coeff: 0.714D-01-0.145D-01-0.179D+00-0.163D+00 0.298D+00 0.987D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.78D-07 MaxDP=6.10D-06 DE=-1.32D-10 OVMax= 1.47D-05
Cycle 16 Pass 1 IDiag 1:
E= -382.081392407741 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 2.61D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -382.081392407741 IErMin= 7 ErrMin= 2.61D-07
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 2.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-01 0.826D-02-0.623D-01-0.993D-01-0.282D+00 0.482D+00
Coeff-Com: 0.914D+00
Coeff: 0.386D-01 0.826D-02-0.623D-01-0.993D-01-0.282D+00 0.482D+00
Coeff: 0.914D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.30D-06 DE=-4.85D-11 OVMax= 8.82D-06
Cycle 17 Pass 1 IDiag 1:
E= -382.081392407751 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 5.07D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -382.081392407751 IErMin= 8 ErrMin= 5.07D-08
ErrMax= 5.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 8.47D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.224D-02 0.227D-02 0.570D-02-0.375D-02-0.106D+00 0.365D-01
Coeff-Com: 0.203D+00 0.860D+00
Coeff: 0.224D-02 0.227D-02 0.570D-02-0.375D-02-0.106D+00 0.365D-01
Coeff: 0.203D+00 0.860D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=2.91D-08 MaxDP=7.14D-07 DE=-1.00D-11 OVMax= 1.62D-06
Cycle 18 Pass 1 IDiag 1:
E= -382.081392407753 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.09D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -382.081392407753 IErMin= 8 ErrMin= 5.07D-08
ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 4.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.351D-02-0.170D-03 0.962D-02 0.987D-02-0.280D-01-0.339D-01
Coeff-Com: -0.966D-02 0.439D+00 0.617D+00
Coeff: -0.351D-02-0.170D-03 0.962D-02 0.987D-02-0.280D-01-0.339D-01
Coeff: -0.966D-02 0.439D+00 0.617D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=2.56D-07 DE=-1.48D-12 OVMax= 5.78D-07
Cycle 19 Pass 1 IDiag 1:
E= -382.081392407751 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 1.47D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -382.081392407753 IErMin=10 ErrMin= 1.47D-08
ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-14 BMatP= 2.01D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-02-0.111D-02 0.278D-02 0.656D-02 0.325D-01-0.239D-01
Coeff-Com: -0.950D-01-0.118D+00 0.206D+00 0.993D+00
Coeff: -0.241D-02-0.111D-02 0.278D-02 0.656D-02 0.325D-01-0.239D-01
Coeff: -0.950D-01-0.118D+00 0.206D+00 0.993D+00
Gap= 0.192 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=7.97D-09 MaxDP=1.72D-07 DE= 1.59D-12 OVMax= 3.17D-07
SCF Done: E(UB3LYP) = -382.081392408 A.U. after 19 cycles
NFock= 19 Conv=0.80D-08 -V/T= 2.0192
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7778 S= 0.5138
<L.S>= 0.000000000000E+00
KE= 3.748927231104D+02 PE=-1.761452626727D+03 EE= 5.585791801147D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7778, after 0.7504
Leave Link 502 at Wed Apr 4 10:53:11 2018, MaxMem= 805306368 cpu: 15.7 elap: 2.0
(Enter /software/Gaussian16/g16_sse4/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (AU) (BG) (BG)
Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG)
(BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU)
(AG) (AG) (BU) (AG) (BU)
Beta Orbitals:
Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU)
(AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG)
(BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG)
(AG) (BG) (BG) (AU)
Virtual (BG) (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG)
(AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU)
(BU) (AG) (AG) (BU) (AG) (BU)
The electronic state is 2-BG.
Alpha occ. eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792
Alpha occ. eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21538 -10.21538
Alpha occ. eigenvalues -- -1.02077 -0.96193 -0.92166 -0.89904 -0.87687
Alpha occ. eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031
Alpha occ. eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838
Alpha occ. eigenvalues -- -0.55243 -0.53736 -0.53363 -0.50120 -0.49297
Alpha occ. eigenvalues -- -0.48269 -0.47367 -0.41797 -0.39420 -0.36976
Alpha virt. eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021
Alpha virt. eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21543
Alpha virt. eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528
Alpha virt. eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557
Alpha virt. eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203
Beta occ. eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858
Beta occ. eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092
Beta occ. eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467
Beta occ. eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811
Beta occ. eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766
Beta occ. eigenvalues -- -0.54949 -0.53541 -0.51736 -0.49958 -0.49147
Beta occ. eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882
Beta virt. eigenvalues -- -0.30053 -0.14705 -0.10316 -0.07372 -0.00823
Beta virt. eigenvalues -- 0.07639 0.14194 0.15096 0.18111 0.19812
Beta virt. eigenvalues -- 0.22106 0.22638 0.24293 0.24658 0.26928
Beta virt. eigenvalues -- 0.29046 0.32423 0.34723 0.38109 0.40111
Beta virt. eigenvalues -- 0.42990 0.44071 0.48146 0.51139 0.57192
Beta virt. eigenvalues -- 0.58519
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(BU)--O (AG)--O (BU)--O (AG)--O (BU)--O
Eigenvalues -- -10.25357 -10.25352 -10.21929 -10.21926 -10.21792
1 1 C 1S 0.70027 0.70029 0.00994 0.00594 -0.00534
2 2S 0.03128 0.03108 -0.00766 -0.00397 0.00440
3 2PX -0.00008 -0.00002 0.00323 0.00488 0.00399
4 2PY 0.00103 0.00077 -0.00237 -0.00066 0.00278
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.00729 -0.00764 0.68019 0.67339 0.16697
7 2S -0.00711 -0.00649 0.03178 0.03145 0.00084
8 2PX -0.00423 -0.00412 0.00068 0.00036 0.00088
9 2PY 0.00131 0.00160 0.00187 0.00183 -0.00404
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00702 -0.00744 -0.16608 -0.19190 0.67967
12 2S 0.00712 -0.00653 -0.01394 -0.01468 0.02851
13 2PX 0.00346 -0.00328 -0.00119 -0.00112 0.00087
14 2PY 0.00280 -0.00302 0.00432 0.00428 0.00057
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.70027 0.70029 -0.00994 0.00594 0.00534
17 2S -0.03128 0.03108 0.00766 -0.00397 -0.00440
18 2PX -0.00008 0.00002 0.00323 -0.00488 0.00399
19 2PY 0.00103 -0.00077 -0.00237 0.00066 0.00278
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.00729 -0.00764 -0.68019 0.67339 -0.16697
22 2S 0.00711 -0.00649 -0.03178 0.03145 -0.00084
23 2PX -0.00423 0.00412 0.00068 -0.00036 0.00088
24 2PY 0.00131 -0.00160 0.00187 -0.00183 -0.00404
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.00022 0.00011 -0.00613 -0.00614 -0.00132
27 7 H 1S -0.00022 0.00011 0.00167 0.00178 -0.00601
28 8 H 1S -0.00022 0.00011 0.00613 -0.00614 0.00132
29 9 C 1S 0.00889 -0.00899 0.00210 -0.00463 -0.03299
30 2S 0.00588 -0.00594 -0.00015 -0.00013 -0.00133
31 2PX 0.00098 -0.00099 -0.00007 0.00012 -0.00004
32 2PY -0.00396 0.00400 0.00005 0.00005 -0.00008
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.00004 0.00004 0.00294 -0.00213 0.00210
35 2S -0.00027 0.00027 0.00020 -0.00013 0.00040
36 2PX -0.00009 0.00009 0.00005 -0.00005 -0.00012
37 2PY 0.00019 -0.00019 -0.00007 0.00003 -0.00014
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00014 -0.00013 -0.00019 0.00018 -0.00005
40 12 H 1S -0.00015 0.00016 0.00002 -0.00001 0.00025
41 13 H 1S 0.00002 -0.00002 -0.00000 0.00000 -0.00002
42 14 C 1S -0.00889 -0.00899 -0.00210 -0.00463 0.03299
43 2S -0.00588 -0.00594 0.00015 -0.00013 0.00133
44 2PX 0.00098 0.00099 -0.00007 -0.00012 -0.00004
45 2PY -0.00396 -0.00400 0.00005 -0.00005 -0.00008
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00015 0.00016 -0.00002 -0.00001 -0.00025
48 16 C 1S 0.00004 0.00004 -0.00294 -0.00213 -0.00210
49 2S 0.00027 0.00027 -0.00020 -0.00013 -0.00040
50 2PX -0.00009 -0.00009 0.00005 0.00005 -0.00012
51 2PY 0.00019 0.00019 -0.00007 -0.00003 -0.00014
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.00014 -0.00013 0.00019 0.00018 0.00005
54 18 H 1S -0.00002 -0.00002 0.00000 0.00000 0.00002
55 19 C 1S -0.00702 -0.00744 0.16608 -0.19190 -0.67967
56 2S -0.00712 -0.00653 0.01394 -0.01468 -0.02851
57 2PX 0.00346 0.00328 -0.00119 0.00112 0.00087
58 2PY 0.00280 0.00302 0.00432 -0.00428 0.00057
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00022 0.00011 -0.00167 0.00178 0.00601
6 7 8 9 10
(AG)--O (BU)--O (AG)--O (BU)--O (AG)--O
Eigenvalues -- -10.21783 -10.21773 -10.21772 -10.21538 -10.21538
1 1 C 1S 0.00699 -0.01020 0.01277 -0.00086 0.00091
2 2S -0.00532 0.00531 -0.00702 0.00025 -0.00027
3 2PX -0.00169 0.00093 -0.00128 0.00007 -0.00008
4 2PY -0.00431 -0.00391 0.00284 -0.00024 0.00023
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.18250 0.00621 0.06230 -0.00286 0.00382
7 2S 0.00208 -0.00021 0.00097 -0.00010 0.00007
8 2PX 0.00083 0.00006 0.00018 0.00001 -0.00001
9 2PY -0.00382 -0.00014 -0.00133 -0.00011 0.00006
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.64248 0.03246 0.20256 0.00144 0.00414
12 2S 0.02659 0.00148 0.00836 0.00008 0.00007
13 2PX 0.00048 0.00002 0.00003 -0.00000 -0.00002
14 2PY 0.00077 0.00004 0.00035 -0.00009 -0.00001
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.00699 0.01020 0.01277 0.00086 0.00091
17 2S -0.00532 -0.00531 -0.00702 -0.00025 -0.00027
18 2PX 0.00169 0.00093 0.00128 0.00007 0.00008
19 2PY 0.00431 -0.00391 -0.00284 -0.00024 -0.00023
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.18250 -0.00621 0.06230 0.00286 0.00382
22 2S 0.00208 0.00021 0.00097 0.00010 0.00007
23 2PX -0.00083 0.00006 -0.00018 0.00001 0.00001
24 2PY 0.00382 -0.00014 0.00133 -0.00011 -0.00006
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.00158 0.00010 -0.00071 -0.00007 0.00006
27 7 H 1S -0.00581 -0.00030 -0.00186 -0.00002 -0.00005
28 8 H 1S -0.00158 -0.00010 -0.00071 0.00007 0.00006
29 9 C 1S -0.21150 0.69707 0.66500 0.06050 0.06060
30 2S -0.00933 0.03125 0.02984 -0.00470 -0.00470
31 2PX -0.00034 0.00112 0.00106 -0.00297 -0.00297
32 2PY -0.00032 0.00125 0.00123 -0.00342 -0.00342
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.01331 -0.05959 -0.05845 0.69796 0.69794
35 2S 0.00272 -0.00990 -0.00953 0.03029 0.03029
36 2PX -0.00092 0.00301 0.00287 -0.00074 -0.00074
37 2PY -0.00101 0.00362 0.00348 -0.00085 -0.00085
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S -0.00014 0.00066 0.00065 -0.00631 -0.00631
40 12 H 1S 0.00184 -0.00633 -0.00606 -0.00042 -0.00042
41 13 H 1S -0.00018 0.00068 0.00066 -0.00631 -0.00631
42 14 C 1S -0.21150 -0.69707 0.66500 -0.06050 0.06060
43 2S -0.00933 -0.03125 0.02984 0.00470 -0.00470
44 2PX 0.00034 0.00112 -0.00106 -0.00297 0.00297
45 2PY 0.00032 0.00125 -0.00123 -0.00342 0.00342
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00184 0.00633 -0.00606 0.00042 -0.00042
48 16 C 1S 0.01331 0.05959 -0.05845 -0.69796 0.69794
49 2S 0.00272 0.00990 -0.00953 -0.03029 0.03029
50 2PX 0.00092 0.00301 -0.00287 -0.00074 0.00074
51 2PY 0.00101 0.00362 -0.00348 -0.00085 0.00085
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.00014 -0.00066 0.00065 0.00631 -0.00631
54 18 H 1S -0.00018 -0.00068 0.00066 0.00631 -0.00631
55 19 C 1S 0.64248 -0.03246 0.20256 -0.00144 0.00414
56 2S 0.02659 -0.00148 0.00836 -0.00008 0.00007
57 2PX -0.00048 0.00002 -0.00003 -0.00000 0.00002
58 2PY -0.00077 0.00004 -0.00035 -0.00009 0.00001
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.00581 0.00030 -0.00186 0.00002 -0.00005
11 12 13 14 15
(AG)--O (BU)--O (AG)--O (BU)--O (BU)--O
Eigenvalues -- -1.02077 -0.96193 -0.92166 -0.89904 -0.87687
1 1 C 1S -0.11234 -0.11238 -0.00541 0.01701 -0.09540
2 2S 0.29055 0.30232 0.01769 -0.04721 0.26679
3 2PX -0.00903 0.00154 0.01214 -0.13436 -0.02826
4 2PY 0.04783 -0.02524 -0.10024 -0.03118 0.06678
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.09617 -0.04675 0.03888 -0.11850 -0.07448
7 2S 0.24109 0.12186 -0.10120 0.32103 0.20395
8 2PX 0.05358 0.05299 -0.00473 -0.02758 0.05863
9 2PY 0.03188 -0.04662 -0.04694 0.06865 -0.03748
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.09571 0.04077 0.04386 -0.13449 0.03273
12 2S 0.23936 -0.10568 -0.11460 0.36378 -0.08937
13 2PX 0.06128 -0.03159 -0.02090 0.01219 -0.03812
14 2PY -0.01044 -0.06326 0.03403 -0.05121 -0.08861
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.11234 0.11238 -0.00541 -0.01701 0.09540
17 2S 0.29055 -0.30232 0.01769 0.04721 -0.26679
18 2PX 0.00903 0.00154 -0.01214 -0.13436 -0.02826
19 2PY -0.04783 -0.02524 0.10024 -0.03118 0.06678
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.09617 0.04675 0.03888 0.11850 0.07448
22 2S 0.24109 -0.12186 -0.10120 -0.32103 -0.20395
23 2PX -0.05358 0.05299 0.00473 -0.02758 0.05863
24 2PY -0.03188 -0.04662 0.04694 0.06865 -0.03748
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.03847 0.02833 -0.01315 0.07892 0.04646
27 7 H 1S 0.03742 -0.02355 -0.01905 0.08709 -0.02122
28 8 H 1S 0.03847 -0.02833 -0.01315 -0.07892 -0.04646
29 9 C 1S -0.04651 0.10813 -0.11955 0.00207 -0.06164
30 2S 0.11799 -0.27895 0.31251 -0.00458 0.16238
31 2PX 0.01547 -0.04020 0.05436 -0.02388 0.04302
32 2PY -0.02859 0.01214 0.05937 -0.02368 0.12530
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.02273 0.07618 -0.12011 0.01818 -0.11395
35 2S 0.05867 -0.20073 0.32244 -0.04875 0.31378
36 2PX -0.01153 0.03586 -0.05181 0.00058 -0.04158
37 2PY -0.02070 0.05433 -0.06502 0.00885 -0.03426
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.01113 -0.03991 0.06681 -0.01472 0.06909
40 12 H 1S 0.02040 -0.05435 0.06577 0.00725 0.03792
41 13 H 1S 0.00800 -0.03386 0.06359 -0.00983 0.07447
42 14 C 1S -0.04651 -0.10813 -0.11955 -0.00207 0.06164
43 2S 0.11799 0.27895 0.31251 0.00458 -0.16238
44 2PX -0.01547 -0.04020 -0.05436 -0.02388 0.04302
45 2PY 0.02859 0.01214 -0.05937 -0.02368 0.12530
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.02040 0.05435 0.06577 -0.00725 -0.03792
48 16 C 1S -0.02273 -0.07618 -0.12011 -0.01818 0.11395
49 2S 0.05867 0.20073 0.32244 0.04875 -0.31378
50 2PX 0.01153 0.03586 0.05181 0.00058 -0.04158
51 2PY 0.02070 0.05433 0.06502 0.00885 -0.03426
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.01113 0.03991 0.06681 0.01472 -0.06909
54 18 H 1S 0.00800 0.03386 0.06359 0.00983 -0.07447
55 19 C 1S -0.09571 -0.04077 0.04386 0.13449 -0.03273
56 2S 0.23936 0.10568 -0.11460 -0.36378 0.08937
57 2PX -0.06128 -0.03159 0.02090 0.01219 -0.03812
58 2PY 0.01044 -0.06326 -0.03403 -0.05121 -0.08861
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.03742 0.02355 -0.01905 -0.08709 0.02122
16 17 18 19 20
(AG)--O (AG)--O (BU)--O (AG)--O (AG)--O
Eigenvalues -- -0.78725 -0.75962 -0.72275 -0.70379 -0.65031
1 1 C 1S 0.07528 0.05248 -0.00896 -0.04939 -0.03081
2 2S -0.22468 -0.15919 0.02544 0.15064 0.10405
3 2PX -0.13330 0.20332 -0.06719 0.00592 0.05615
4 2PY 0.07665 0.07803 0.15995 0.16245 -0.12559
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.08610 0.05757 -0.02988 0.05318 0.01501
7 2S 0.24733 -0.17141 0.09135 -0.17161 -0.04099
8 2PX -0.05875 -0.09375 0.04601 0.20267 -0.08853
9 2PY 0.03211 0.17561 -0.07667 0.03386 -0.13404
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.00020 -0.11309 0.05004 0.01541 -0.01628
12 2S -0.00067 0.33454 -0.15357 -0.05307 0.06150
13 2PX -0.02581 -0.05907 -0.01307 0.18733 -0.13658
14 2PY -0.17135 0.03687 -0.00035 0.09094 0.13150
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.07528 0.05248 0.00896 -0.04939 -0.03081
17 2S -0.22468 -0.15919 -0.02544 0.15064 0.10405
18 2PX 0.13330 -0.20332 -0.06719 -0.00592 -0.05615
19 2PY -0.07665 -0.07803 0.15995 -0.16245 0.12559
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.08610 0.05757 0.02988 0.05318 0.01501
22 2S 0.24733 -0.17141 -0.09135 -0.17161 -0.04099
23 2PX 0.05875 0.09375 0.04601 -0.20267 0.08853
24 2PY -0.03211 -0.17561 -0.07667 -0.03386 0.13404
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.09573 -0.07688 0.04655 -0.15510 0.08857
27 7 H 1S -0.01514 0.14481 -0.04198 -0.10130 0.12240
28 8 H 1S 0.09573 -0.07688 -0.04655 -0.15510 0.08857
29 9 C 1S 0.04909 0.00491 -0.10001 0.06014 0.04898
30 2S -0.14807 -0.01641 0.30904 -0.18573 -0.15761
31 2PX 0.07182 -0.04563 -0.10796 0.06043 0.11356
32 2PY 0.13984 0.07859 -0.06549 0.01876 -0.17911
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.08182 -0.03947 0.08506 -0.05495 -0.02448
35 2S 0.24038 0.12025 -0.26853 0.17731 0.09090
36 2PX 0.02396 -0.01827 -0.11425 0.07200 0.22788
37 2PY 0.02757 0.04095 -0.09163 0.08003 0.02031
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.08628 0.02161 -0.14692 0.08800 0.17777
40 12 H 1S -0.06581 0.02872 0.15291 -0.10002 -0.14557
41 13 H 1S 0.08017 0.05666 -0.11464 0.08787 0.00352
42 14 C 1S 0.04909 0.00491 0.10001 0.06014 0.04898
43 2S -0.14807 -0.01641 -0.30904 -0.18573 -0.15761
44 2PX -0.07182 0.04563 -0.10796 -0.06043 -0.11356
45 2PY -0.13984 -0.07859 -0.06549 -0.01876 0.17911
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.06581 0.02872 -0.15291 -0.10002 -0.14557
48 16 C 1S -0.08182 -0.03947 -0.08506 -0.05495 -0.02448
49 2S 0.24038 0.12025 0.26853 0.17731 0.09090
50 2PX -0.02396 0.01827 -0.11425 -0.07200 -0.22788
51 2PY -0.02757 -0.04095 -0.09163 -0.08003 -0.02031
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.08628 0.02161 0.14692 0.08800 0.17777
54 18 H 1S 0.08017 0.05666 0.11464 0.08787 0.00352
55 19 C 1S -0.00020 -0.11309 -0.05004 0.01541 -0.01628
56 2S -0.00067 0.33454 0.15357 -0.05307 0.06150
57 2PX 0.02581 0.05907 -0.01307 -0.18733 0.13658
58 2PY 0.17135 -0.03687 -0.00035 -0.09094 -0.13150
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.01514 0.14481 0.04198 -0.10130 0.12240
21 22 23 24 25
(BU)--O (BU)--O (BU)--O (AG)--O (BU)--O
Eigenvalues -- -0.63512 -0.60374 -0.59603 -0.58792 -0.56838
1 1 C 1S -0.01654 -0.04833 -0.05083 -0.01756 0.00410
2 2S 0.05815 0.16884 0.17807 0.05991 -0.01489
3 2PX -0.17010 0.18803 -0.14104 0.01053 -0.10068
4 2PY -0.15200 -0.07303 0.14872 -0.00179 -0.10681
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.03676 0.04799 0.01996 -0.02067 -0.01667
7 2S -0.11993 -0.16585 -0.07461 0.07670 0.05264
8 2PX 0.10957 -0.02763 0.28157 -0.03192 0.19111
9 2PY -0.13815 0.17709 0.07276 -0.12892 0.19578
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.01605 -0.04763 -0.02852 0.02476 -0.02151
12 2S 0.05490 0.16337 0.10222 -0.08382 0.06656
13 2PX 0.01714 -0.17512 -0.12319 -0.00865 0.33897
14 2PY 0.21550 -0.09677 0.07195 0.06950 -0.10849
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01654 0.04833 0.05083 -0.01756 -0.00410
17 2S -0.05815 -0.16884 -0.17807 0.05991 0.01489
18 2PX -0.17010 0.18803 -0.14104 -0.01053 -0.10068
19 2PY -0.15200 -0.07303 0.14872 0.00179 -0.10681
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.03676 -0.04799 -0.01996 -0.02067 0.01667
22 2S 0.11993 0.16585 0.07461 0.07670 -0.05264
23 2PX 0.10957 -0.02763 0.28157 0.03192 0.19111
24 2PY -0.13815 0.17709 0.07276 0.12892 0.19578
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.03942 -0.12944 -0.23904 0.10293 -0.18978
27 7 H 1S 0.06213 0.16844 0.14606 -0.00861 -0.24886
28 8 H 1S 0.03942 0.12944 0.23904 0.10293 0.18978
29 9 C 1S 0.01204 -0.01230 -0.00557 0.02201 -0.00359
30 2S -0.03524 0.03286 0.01924 -0.06192 0.00812
31 2PX -0.21459 -0.00013 0.00347 -0.26487 0.01738
32 2PY 0.08990 0.21338 -0.10012 -0.06694 0.08871
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.01425 0.01459 0.00526 -0.00277 0.00330
35 2S 0.05280 -0.06317 -0.01315 0.02467 -0.01721
36 2PX -0.08656 -0.20820 0.17112 -0.00988 -0.08791
37 2PY 0.19632 -0.07016 -0.08352 0.35046 -0.04586
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S -0.05079 -0.14950 0.13875 -0.02056 -0.05419
40 12 H 1S 0.13695 0.05242 0.00334 0.15111 -0.00844
41 13 H 1S 0.15063 -0.02513 -0.09669 0.24571 -0.01909
42 14 C 1S -0.01204 0.01230 0.00557 0.02201 0.00359
43 2S 0.03524 -0.03286 -0.01924 -0.06192 -0.00812
44 2PX -0.21459 -0.00013 0.00347 0.26487 0.01738
45 2PY 0.08990 0.21338 -0.10012 0.06694 0.08871
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.13695 -0.05242 -0.00334 0.15111 0.00844
48 16 C 1S 0.01425 -0.01459 -0.00526 -0.00277 -0.00330
49 2S -0.05280 0.06317 0.01315 0.02467 0.01721
50 2PX -0.08656 -0.20820 0.17112 0.00988 -0.08791
51 2PY 0.19632 -0.07016 -0.08352 -0.35046 -0.04586
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.05079 0.14950 -0.13875 -0.02056 0.05419
54 18 H 1S -0.15063 0.02513 0.09669 0.24571 0.01909
55 19 C 1S 0.01605 0.04763 0.02852 0.02476 0.02151
56 2S -0.05490 -0.16337 -0.10222 -0.08382 -0.06656
57 2PX 0.01714 -0.17512 -0.12319 0.00865 0.33897
58 2PY 0.21550 -0.09677 0.07195 -0.06950 -0.10849
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.06213 -0.16844 -0.14606 -0.00861 0.24886
26 27 28 29 30
(BU)--O (AG)--O (AU)--O (BU)--O (AG)--O
Eigenvalues -- -0.55243 -0.53736 -0.53363 -0.50120 -0.49297
1 1 C 1S 0.00534 0.02337 0.00000 -0.01436 0.00526
2 2S -0.01981 -0.08557 0.00000 0.06005 -0.02728
3 2PX 0.13116 0.09403 0.00000 0.08869 0.17316
4 2PY 0.16537 -0.03488 0.00000 -0.21707 0.25307
5 2PZ 0.00000 0.00000 0.36198 0.00000 0.00000
6 2 C 1S -0.00868 -0.00910 0.00000 0.01024 0.00349
7 2S 0.02479 0.03052 0.00000 -0.03602 -0.00334
8 2PX -0.03037 -0.07072 0.00000 -0.12561 -0.13637
9 2PY 0.21223 0.16855 0.00000 0.00743 -0.22129
10 2PZ 0.00000 0.00000 0.28731 0.00000 0.00000
11 3 C 1S 0.01170 0.00865 0.00000 -0.00396 0.00068
12 2S -0.04448 -0.03998 0.00000 0.01108 -0.00485
13 2PX -0.03443 0.14544 0.00000 0.05654 0.16468
14 2PY -0.22262 -0.16787 0.00000 -0.04571 0.24953
15 2PZ 0.00000 0.00000 0.28558 0.00000 0.00000
16 4 C 1S -0.00534 0.02337 0.00000 0.01436 0.00526
17 2S 0.01981 -0.08557 0.00000 -0.06005 -0.02728
18 2PX 0.13116 -0.09403 0.00000 0.08869 -0.17316
19 2PY 0.16537 0.03488 0.00000 -0.21707 -0.25307
20 2PZ 0.00000 0.00000 0.36198 0.00000 0.00000
21 5 C 1S 0.00868 -0.00910 0.00000 -0.01024 0.00349
22 2S -0.02479 0.03052 0.00000 0.03602 -0.00334
23 2PX -0.03037 0.07072 0.00000 -0.12561 0.13637
24 2PY 0.21223 -0.16855 0.00000 0.00743 0.22129
25 2PZ 0.00000 0.00000 0.28731 0.00000 0.00000
26 6 H 1S -0.07456 -0.00635 0.00000 0.03955 0.25910
27 7 H 1S -0.04388 -0.16929 0.00000 -0.03993 -0.07374
28 8 H 1S 0.07456 -0.00635 0.00000 -0.03955 0.25910
29 9 C 1S 0.00092 -0.02371 0.00000 -0.00541 0.01381
30 2S 0.01283 0.09703 0.00000 0.02591 -0.05887
31 2PX -0.21124 -0.18862 0.00000 -0.23887 -0.04774
32 2PY -0.17210 -0.12412 0.00000 0.13292 0.20969
33 2PZ 0.00000 0.00000 0.16364 0.00000 0.00000
34 10 C 1S 0.01290 0.00963 0.00000 0.00662 -0.00471
35 2S -0.03012 -0.02372 0.00000 -0.02430 0.00992
36 2PX 0.08152 0.29601 0.00000 0.23777 -0.00706
37 2PY 0.28537 -0.03413 0.00000 -0.14256 -0.15297
38 2PZ 0.00000 0.00000 0.09265 0.00000 0.00000
39 11 H 1S 0.03108 0.23776 0.00000 0.23499 0.05393
40 12 H 1S 0.13957 0.17235 0.00000 0.26009 0.05574
41 13 H 1S 0.17771 -0.11521 0.00000 -0.20557 -0.12925
42 14 C 1S -0.00092 -0.02371 0.00000 0.00541 0.01381
43 2S -0.01283 0.09703 0.00000 -0.02591 -0.05887
44 2PX -0.21124 0.18862 0.00000 -0.23887 0.04774
45 2PY -0.17210 0.12412 0.00000 0.13292 -0.20969
46 2PZ 0.00000 0.00000 0.16364 0.00000 0.00000
47 15 H 1S -0.13957 0.17235 0.00000 -0.26009 0.05574
48 16 C 1S -0.01290 0.00963 0.00000 -0.00662 -0.00471
49 2S 0.03012 -0.02372 0.00000 0.02430 0.00992
50 2PX 0.08152 -0.29601 0.00000 0.23777 0.00706
51 2PY 0.28537 0.03413 0.00000 -0.14256 0.15297
52 2PZ 0.00000 0.00000 0.09265 0.00000 0.00000
53 17 H 1S -0.03108 0.23776 0.00000 -0.23499 0.05393
54 18 H 1S -0.17771 -0.11521 0.00000 0.20557 -0.12925
55 19 C 1S -0.01170 0.00865 0.00000 0.00396 0.00068
56 2S 0.04448 -0.03998 0.00000 -0.01108 -0.00485
57 2PX -0.03443 -0.14544 0.00000 0.05654 -0.16468
58 2PY -0.22262 0.16787 0.00000 -0.04571 -0.24953
59 2PZ 0.00000 0.00000 0.28558 0.00000 0.00000
60 20 H 1S 0.04388 -0.16929 0.00000 0.03993 -0.07374
31 32 33 34 35
(AG)--O (BG)--O (AU)--O (BG)--O (BG)--O
Eigenvalues -- -0.48269 -0.47367 -0.41797 -0.39420 -0.36976
1 1 C 1S -0.01141 0.00000 0.00000 0.00000 0.00000
2 2S 0.05141 0.00000 0.00000 0.00000 0.00000
3 2PX 0.26237 0.00000 0.00000 0.00000 0.00000
4 2PY -0.12697 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.00000 0.38373 -0.02855 -0.00449 0.37781
6 2 C 1S 0.00244 0.00000 0.00000 0.00000 0.00000
7 2S -0.00512 0.00000 0.00000 0.00000 0.00000
8 2PX -0.25502 0.00000 0.00000 0.00000 0.00000
9 2PY 0.10240 0.00000 0.00000 0.00000 0.00000
10 2PZ 0.00000 0.14045 -0.16777 0.46049 0.19976
11 3 C 1S -0.00568 0.00000 0.00000 0.00000 0.00000
12 2S 0.01294 0.00000 0.00000 0.00000 0.00000
13 2PX 0.20616 0.00000 0.00000 0.00000 0.00000
14 2PY -0.08104 0.00000 0.00000 0.00000 0.00000
15 2PZ 0.00000 -0.13386 -0.16917 0.46081 -0.19537
16 4 C 1S -0.01141 0.00000 0.00000 0.00000 0.00000
17 2S 0.05141 0.00000 0.00000 0.00000 0.00000
18 2PX -0.26237 0.00000 0.00000 0.00000 0.00000
19 2PY 0.12697 0.00000 0.00000 0.00000 0.00000
20 2PZ 0.00000 -0.38373 -0.02855 0.00449 -0.37781
21 5 C 1S 0.00244 0.00000 0.00000 0.00000 0.00000
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43 2S 0.02444 0.00000 0.00000 0.00000 0.00000
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46 2PZ 0.00000 0.34296 0.38992 -0.00589 -0.22823
47 15 H 1S -0.19985 0.00000 0.00000 0.00000 0.00000
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51 2PY -0.07361 0.00000 0.00000 0.00000 0.00000
52 2PZ 0.00000 0.26542 0.44746 0.00338 -0.42944
53 17 H 1S -0.14003 0.00000 0.00000 0.00000 0.00000
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58 2PY 0.08104 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
(AU)--V (AU)--V (BG)--V (AU)--V (BG)--V
Eigenvalues -- -0.17750 -0.11127 -0.09444 -0.02960 0.06021
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4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
5 2PZ 0.45444 -0.02869 -0.01648 -0.46839 0.52696
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10 2PZ -0.29704 -0.55328 0.23531 0.19326 -0.47434
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32 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
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45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
46 2PZ 0.24828 0.00724 -0.54064 0.55370 -0.29188
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51 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 2PZ -0.41444 0.00575 0.50063 -0.38610 0.15545
53 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 2PZ -0.25866 0.58299 0.24505 0.15871 -0.47274
60 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(AG)--V (BU)--V (BU)--V (AG)--V (AG)--V
Eigenvalues -- 0.13951 0.14907 0.17925 0.19661 0.21543
1 1 C 1S -0.08211 -0.05077 -0.05798 0.03873 0.06920
2 2S 0.48813 0.29863 0.33801 -0.23713 -0.42319
3 2PX 0.10272 0.30456 -0.17160 -0.10496 0.32841
4 2PY -0.28933 -0.21488 -0.45034 -0.11185 0.12661
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.03828 0.02090 0.01467 -0.02964 -0.12492
7 2S 0.23150 -0.12265 -0.08448 0.18659 0.76930
8 2PX -0.20430 0.25316 -0.29923 -0.14356 0.12226
9 2PY -0.08875 -0.06774 -0.29828 -0.25438 0.00466
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.01922 -0.01752 -0.02536 -0.07609 0.06816
12 2S 0.11814 0.10060 0.15204 0.46907 -0.41775
13 2PX -0.29677 0.34065 -0.18601 0.01820 -0.01647
14 2PY 0.00888 -0.03341 -0.26514 0.15565 0.22974
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.08211 0.05077 0.05798 0.03873 0.06920
17 2S 0.48813 -0.29863 -0.33801 -0.23713 -0.42319
18 2PX -0.10272 0.30456 -0.17160 0.10496 -0.32841
19 2PY 0.28933 -0.21488 -0.45034 0.11185 -0.12661
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.03828 -0.02090 -0.01467 -0.02964 -0.12492
22 2S 0.23150 0.12265 0.08448 0.18659 0.76930
23 2PX 0.20430 0.25316 -0.29923 0.14356 -0.12226
24 2PY 0.08875 -0.06774 -0.29828 0.25438 -0.00466
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.38961 0.21914 -0.40598 -0.33786 -0.26812
27 7 H 1S -0.37794 0.29313 -0.16925 -0.32436 0.15240
28 8 H 1S -0.38961 -0.21914 0.40598 -0.33786 -0.26812
29 9 C 1S 0.05968 -0.02038 -0.09916 0.05368 -0.03485
30 2S -0.34282 0.11998 0.58300 -0.32289 0.21238
31 2PX -0.25820 0.33644 -0.00688 0.29165 -0.17681
32 2PY 0.36581 -0.27840 -0.32418 -0.06787 -0.23265
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.03741 0.00981 0.03467 -0.02301 -0.08228
35 2S 0.21656 -0.05958 -0.19803 0.13394 0.52258
36 2PX -0.16120 0.31722 0.05628 0.31028 0.15765
37 2PY 0.11492 -0.13149 -0.05297 -0.20043 0.04617
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.13729 -0.32349 0.00169 -0.40379 -0.38695
40 12 H 1S -0.12712 0.35437 -0.26645 0.51659 -0.25786
41 13 H 1S -0.34588 0.30696 0.21416 0.22294 -0.25890
42 14 C 1S 0.05968 0.02038 0.09916 0.05368 -0.03485
43 2S -0.34282 -0.11998 -0.58300 -0.32289 0.21238
44 2PX 0.25820 0.33644 -0.00688 -0.29165 0.17681
45 2PY -0.36581 -0.27840 -0.32418 0.06787 0.23265
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.12712 -0.35437 0.26645 0.51659 -0.25786
48 16 C 1S -0.03741 -0.00981 -0.03467 -0.02301 -0.08228
49 2S 0.21656 0.05958 0.19803 0.13394 0.52258
50 2PX 0.16120 0.31722 0.05628 -0.31028 -0.15765
51 2PY -0.11492 -0.13149 -0.05297 0.20043 -0.04617
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.13729 0.32349 -0.00169 -0.40379 -0.38695
54 18 H 1S -0.34588 -0.30696 -0.21416 0.22294 -0.25890
55 19 C 1S -0.01922 0.01752 0.02536 -0.07609 0.06816
56 2S 0.11814 -0.10060 -0.15204 0.46907 -0.41775
57 2PX 0.29677 0.34065 -0.18601 -0.01820 0.01647
58 2PY -0.00888 -0.03341 -0.26514 -0.15565 -0.22974
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.37794 -0.29313 0.16925 -0.32436 0.15240
46 47 48 49 50
(BU)--V (AG)--V (BU)--V (BU)--V (AG)--V
Eigenvalues -- 0.22103 0.23990 0.24156 0.26213 0.28528
1 1 C 1S 0.08432 -0.11822 0.01502 0.05886 -0.02591
2 2S -0.50775 0.72926 -0.10053 -0.35702 0.16477
3 2PX 0.15482 0.03854 0.10001 -0.18482 0.32393
4 2PY -0.10361 0.16743 -0.19237 -0.12000 0.05188
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.10610 0.03816 0.01117 -0.05288 -0.08917
7 2S 0.64513 -0.24168 -0.07895 0.32255 0.56947
8 2PX 0.05174 -0.28166 0.24035 -0.13736 -0.07406
9 2PY -0.21976 0.24236 -0.07128 -0.09229 0.17188
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.08106 0.10091 0.04243 0.05911 0.08982
12 2S -0.48421 -0.63097 -0.26539 -0.36403 -0.57180
13 2PX 0.11525 -0.04160 0.27023 -0.16291 -0.15536
14 2PY -0.07931 -0.23324 -0.29264 -0.15850 0.13523
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.08432 -0.11822 -0.01502 -0.05886 -0.02591
17 2S 0.50775 0.72926 0.10053 0.35702 0.16477
18 2PX 0.15482 -0.03854 0.10001 -0.18482 -0.32393
19 2PY -0.10361 -0.16743 -0.19237 -0.12000 -0.05188
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.10610 0.03816 -0.01117 0.05288 -0.08917
22 2S -0.64513 -0.24168 0.07895 -0.32255 0.56947
23 2PX 0.05174 0.28166 0.24035 -0.13736 0.07406
24 2PY -0.21976 -0.24236 -0.07128 -0.09229 -0.17188
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.41037 0.09828 0.13849 -0.39479 -0.27853
27 7 H 1S 0.41528 0.33215 0.50813 0.07336 0.10470
28 8 H 1S 0.41037 0.09828 -0.13849 0.39479 -0.27853
29 9 C 1S 0.01803 0.08173 -0.06777 0.07626 0.02539
30 2S -0.11475 -0.49486 0.43016 -0.46709 -0.18284
31 2PX 0.13097 0.10065 -0.25600 0.03453 0.06434
32 2PY 0.12453 0.00592 -0.05260 -0.13434 0.07182
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.07561 -0.07458 -0.04242 -0.11777 0.08197
35 2S -0.47773 0.46008 0.27505 0.74612 -0.52795
36 2PX -0.20394 0.11031 -0.03529 0.16813 -0.12386
37 2PY -0.07567 -0.05144 0.34266 -0.03764 -0.41288
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.39386 -0.35431 -0.02348 -0.57812 0.34429
40 12 H 1S 0.13112 0.35309 -0.46260 0.30472 0.09550
41 13 H 1S 0.25379 -0.16425 -0.45961 -0.28932 0.57312
42 14 C 1S -0.01803 0.08173 0.06777 -0.07626 0.02539
43 2S 0.11475 -0.49486 -0.43016 0.46709 -0.18284
44 2PX 0.13097 -0.10065 -0.25600 0.03453 -0.06434
45 2PY 0.12453 -0.00592 -0.05260 -0.13434 -0.07182
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.13112 0.35309 0.46260 -0.30472 0.09550
48 16 C 1S -0.07561 -0.07458 0.04242 0.11777 0.08197
49 2S 0.47773 0.46008 -0.27505 -0.74612 -0.52795
50 2PX -0.20394 -0.11031 -0.03529 0.16813 0.12386
51 2PY -0.07567 0.05144 0.34266 -0.03764 0.41288
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.39386 -0.35431 0.02348 0.57812 0.34429
54 18 H 1S -0.25379 -0.16425 0.45961 0.28932 0.57312
55 19 C 1S -0.08106 0.10091 -0.04243 -0.05911 0.08982
56 2S 0.48421 -0.63097 0.26539 0.36403 -0.57180
57 2PX 0.11525 0.04160 0.27023 -0.16291 0.15536
58 2PY -0.07931 0.23324 -0.29264 -0.15850 -0.13523
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.41528 0.33215 -0.50813 -0.07336 0.10470
51 52 53 54 55
(AG)--V (BU)--V (AG)--V (BU)--V (BU)--V
Eigenvalues -- 0.32050 0.34376 0.37961 0.39897 0.42557
1 1 C 1S -0.04591 -0.00024 0.00002 -0.06187 0.07775
2 2S 0.31954 -0.00638 -0.00563 0.43202 -0.53288
3 2PX -0.15523 0.54899 0.15479 0.18331 0.19018
4 2PY 0.61046 0.08975 -0.02490 -0.03451 0.02681
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.03741 -0.04413 0.01425 -0.08568 -0.03666
7 2S -0.24483 0.30567 -0.08456 0.58760 0.24664
8 2PX -0.32689 0.16422 0.50648 -0.38897 0.32577
9 2PY -0.08641 -0.46342 0.36613 0.42583 -0.09563
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.00210 -0.09562 -0.01296 0.04872 -0.00115
12 2S 0.00992 0.64253 0.07721 -0.33066 0.01776
13 2PX -0.44275 -0.06146 -0.54127 0.20883 -0.24693
14 2PY -0.12243 0.14798 0.15048 0.71307 -0.02556
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.04591 0.00024 0.00002 0.06187 -0.07775
17 2S 0.31954 0.00638 -0.00563 -0.43202 0.53288
18 2PX 0.15523 0.54899 -0.15479 0.18331 0.19018
19 2PY -0.61046 0.08975 0.02490 -0.03451 0.02681
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.03741 0.04413 0.01425 0.08568 0.03666
22 2S -0.24483 -0.30567 -0.08456 -0.58760 -0.24664
23 2PX 0.32689 0.16422 -0.50648 -0.38897 0.32577
24 2PY 0.08641 -0.46342 -0.36613 0.42583 -0.09563
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.12698 -0.27011 0.55104 -0.27189 0.00632
27 7 H 1S -0.30806 -0.35668 -0.49864 0.12250 -0.14126
28 8 H 1S -0.12698 0.27011 0.55104 0.27189 -0.00632
29 9 C 1S -0.09208 -0.02248 0.04652 -0.05659 -0.03489
30 2S 0.59764 0.16867 -0.31956 0.38641 0.25527
31 2PX -0.12323 0.22057 -0.13121 -0.04625 -0.33195
32 2PY -0.02443 0.06733 -0.16539 0.00317 0.46133
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.02786 -0.00452 -0.04201 0.00114 0.02130
35 2S -0.17579 0.01724 0.29036 -0.00438 -0.15009
36 2PX 0.32115 0.01976 -0.05941 0.19927 0.56413
37 2PY -0.05144 0.45882 -0.26521 0.12456 -0.22520
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S -0.18044 0.01003 -0.15854 -0.17896 -0.38909
40 12 H 1S -0.34086 0.13154 0.07618 -0.21356 -0.39982
41 13 H 1S 0.22673 -0.37735 0.06908 -0.03421 0.36967
42 14 C 1S -0.09208 0.02248 0.04652 0.05659 0.03489
43 2S 0.59764 -0.16867 -0.31956 -0.38641 -0.25527
44 2PX 0.12323 0.22057 0.13121 -0.04625 -0.33195
45 2PY 0.02443 0.06733 0.16539 0.00317 0.46133
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.34086 -0.13154 0.07618 0.21356 0.39982
48 16 C 1S 0.02786 0.00452 -0.04201 -0.00114 -0.02130
49 2S -0.17579 -0.01724 0.29036 0.00438 0.15009
50 2PX -0.32115 0.01976 0.05941 0.19927 0.56413
51 2PY 0.05144 0.45882 0.26521 0.12456 -0.22520
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.18044 -0.01003 -0.15854 0.17896 0.38909
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56 2S 0.00992 -0.64253 0.07721 0.33066 -0.01776
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58 2PY 0.12243 0.14798 -0.15048 0.71307 -0.02556
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60 20 H 1S -0.30806 0.35668 -0.49864 -0.12250 0.14126
56 57 58 59 60
(AG)--V (AG)--V (BU)--V (AG)--V (BU)--V
Eigenvalues -- 0.43815 0.47768 0.50599 0.56820 0.58203
1 1 C 1S 0.01488 -0.01846 0.02041 -0.00549 -0.04036
2 2S -0.09188 0.11861 -0.14481 0.03613 0.30538
3 2PX -0.12530 -0.10221 -0.43751 0.68913 -0.18385
4 2PY 0.27491 -0.38761 -0.15185 0.06397 0.63880
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.03440 -0.01342 0.02053 -0.00381 0.05272
7 2S 0.23706 0.09867 -0.15292 0.02637 -0.38748
8 2PX -0.14983 0.03079 -0.03651 0.44828 -0.49101
9 2PY 0.34550 0.42448 0.21422 -0.40919 -0.40259
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.02567 0.01888 0.04507 0.00443 -0.04675
12 2S -0.18220 -0.13504 -0.32637 -0.03124 0.34138
13 2PX -0.24234 0.10560 -0.19740 -0.22420 0.57198
14 2PY 0.41702 0.35713 -0.13047 -0.55090 -0.22965
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01488 -0.01846 -0.02041 -0.00549 0.04036
17 2S -0.09188 0.11861 0.14481 0.03613 -0.30538
18 2PX 0.12530 0.10221 -0.43751 -0.68913 -0.18385
19 2PY -0.27491 0.38761 -0.15185 -0.06397 0.63880
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.03440 -0.01342 -0.02053 -0.00381 -0.05272
22 2S 0.23706 0.09867 0.15292 0.02637 0.38748
23 2PX 0.14983 -0.03079 -0.03651 -0.44828 -0.49101
24 2PY -0.34550 -0.42448 0.21422 0.40919 -0.40259
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.02540 0.20970 0.11553 0.04881 -0.29608
27 7 H 1S -0.21550 0.05436 0.01349 -0.01136 0.29064
28 8 H 1S -0.02540 0.20970 -0.11553 0.04881 0.29608
29 9 C 1S -0.03441 -0.04088 -0.05856 -0.02500 0.01091
30 2S 0.24600 0.32020 0.44659 0.20165 -0.06394
31 2PX 0.56763 0.04620 0.61241 0.42486 -0.02745
32 2PY -0.09518 0.67129 0.46857 0.32618 0.37577
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.02938 0.04445 0.06762 0.03921 0.01043
35 2S -0.21997 -0.33671 -0.51613 -0.31021 -0.08913
36 2PX -0.15179 0.60143 0.36885 0.24429 0.23944
37 2PY 0.54879 0.16768 0.56212 0.32677 0.01142
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.26861 -0.30772 -0.00939 -0.03871 -0.15298
40 12 H 1S 0.34237 -0.18336 0.19905 0.17220 -0.05446
41 13 H 1S -0.35453 0.14851 -0.11668 -0.05631 0.07166
42 14 C 1S -0.03441 -0.04088 0.05856 -0.02500 -0.01091
43 2S 0.24600 0.32020 -0.44659 0.20165 0.06394
44 2PX -0.56763 -0.04620 0.61241 -0.42486 -0.02745
45 2PY 0.09518 -0.67129 0.46857 -0.32618 0.37577
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.34237 -0.18336 -0.19905 0.17220 0.05446
48 16 C 1S 0.02938 0.04445 -0.06762 0.03921 -0.01043
49 2S -0.21997 -0.33671 0.51613 -0.31021 0.08913
50 2PX 0.15179 -0.60143 0.36885 -0.24429 0.23944
51 2PY -0.54879 -0.16768 0.56212 -0.32677 0.01142
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.26861 -0.30772 0.00939 -0.03871 0.15298
54 18 H 1S -0.35453 0.14851 0.11668 -0.05631 -0.07166
55 19 C 1S 0.02567 0.01888 -0.04507 0.00443 0.04675
56 2S -0.18220 -0.13504 0.32637 -0.03124 -0.34138
57 2PX 0.24234 -0.10560 -0.19740 0.22420 0.57198
58 2PY -0.41702 -0.35713 -0.13047 0.55090 -0.22965
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.21550 0.05436 -0.01349 -0.01136 -0.29064
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(BU)--O (AG)--O (BU)--O (AG)--O (BU)--O
Eigenvalues -- -10.25059 -10.25054 -10.21899 -10.21895 -10.21858
1 1 C 1S 0.70031 0.70033 0.01078 0.00605 -0.01080
2 2S 0.03097 0.03079 -0.00762 -0.00377 0.00509
3 2PX -0.00008 -0.00002 0.00319 0.00491 0.00068
4 2PY 0.00101 0.00075 -0.00242 -0.00070 -0.00406
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.00802 -0.00832 0.67864 0.67097 -0.00894
7 2S -0.00708 -0.00645 0.03172 0.03137 -0.00051
8 2PX -0.00418 -0.00407 0.00066 0.00035 0.00001
9 2PY 0.00129 0.00158 0.00191 0.00188 0.00007
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00772 -0.00810 -0.17215 -0.19934 -0.00488
12 2S 0.00710 -0.00649 -0.01417 -0.01496 -0.00003
13 2PX 0.00341 -0.00324 -0.00119 -0.00112 -0.00002
14 2PY 0.00276 -0.00299 0.00430 0.00426 -0.00003
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.70031 0.70033 -0.01078 0.00605 0.01080
17 2S -0.03097 0.03079 0.00762 -0.00377 -0.00509
18 2PX -0.00008 0.00002 0.00319 -0.00491 0.00068
19 2PY 0.00101 -0.00075 -0.00242 0.00070 -0.00406
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.00802 -0.00832 -0.67864 0.67097 0.00894
22 2S 0.00708 -0.00645 -0.03172 0.03137 0.00051
23 2PX -0.00418 0.00407 0.00066 -0.00035 0.00001
24 2PY 0.00129 -0.00158 0.00191 -0.00188 0.00007
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.00022 0.00012 -0.00611 -0.00610 0.00022
27 7 H 1S -0.00023 0.00012 0.00172 0.00184 0.00003
28 8 H 1S -0.00022 0.00012 0.00611 -0.00610 -0.00022
29 9 C 1S 0.00970 -0.00983 0.00763 -0.01893 0.70011
30 2S 0.00586 -0.00592 0.00012 -0.00078 0.03101
31 2PX 0.00097 -0.00098 -0.00005 0.00009 0.00094
32 2PY -0.00391 0.00395 0.00006 0.00003 0.00105
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.00009 0.00009 0.00115 -0.00057 -0.01833
35 2S -0.00029 0.00029 0.00006 0.00009 -0.00811
36 2PX -0.00008 0.00008 0.00008 -0.00012 0.00297
37 2PY 0.00019 -0.00019 -0.00004 -0.00004 0.00357
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00014 -0.00013 -0.00017 0.00017 0.00029
40 12 H 1S -0.00016 0.00017 -0.00003 0.00013 -0.00636
41 13 H 1S 0.00003 -0.00002 0.00001 -0.00001 0.00030
42 14 C 1S -0.00970 -0.00983 -0.00763 -0.01893 -0.70011
43 2S -0.00586 -0.00592 -0.00012 -0.00078 -0.03101
44 2PX 0.00097 0.00098 -0.00005 -0.00009 0.00094
45 2PY -0.00391 -0.00395 0.00006 -0.00003 0.00105
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.00016 0.00017 0.00003 0.00013 0.00636
48 16 C 1S 0.00009 0.00009 -0.00115 -0.00057 0.01833
49 2S 0.00029 0.00029 -0.00006 0.00009 0.00811
50 2PX -0.00008 -0.00008 0.00008 0.00012 0.00297
51 2PY 0.00019 0.00019 -0.00004 0.00004 0.00357
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.00014 -0.00013 0.00017 0.00017 -0.00029
54 18 H 1S -0.00003 -0.00002 -0.00001 -0.00001 -0.00030
55 19 C 1S -0.00772 -0.00810 0.17215 -0.19934 0.00488
56 2S -0.00710 -0.00649 0.01417 -0.01496 0.00003
57 2PX 0.00341 0.00324 -0.00119 0.00112 -0.00002
58 2PY 0.00276 0.00299 0.00430 -0.00426 -0.00003
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00023 0.00012 -0.00172 0.00184 -0.00003
6 7 8 9 10
(AG)--O (BU)--O (AG)--O (AG)--O (BU)--O
Eigenvalues -- -10.21858 -10.21770 -10.21759 -10.21092 -10.21092
1 1 C 1S 0.01068 -0.00633 0.01177 0.00023 -0.00021
2 2S -0.00491 0.00460 -0.00736 0.00007 -0.00008
3 2PX -0.00055 0.00406 -0.00196 -0.00003 0.00003
4 2PY 0.00411 0.00253 -0.00312 0.00000 -0.00001
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.01163 0.17308 0.20077 0.00150 -0.00129
7 2S 0.00085 0.00111 0.00265 -0.00001 -0.00001
8 2PX -0.00010 0.00089 0.00084 -0.00001 0.00001
9 2PY 0.00006 -0.00402 -0.00401 0.00008 -0.00011
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.02685 0.67892 0.67097 0.00123 0.00048
12 2S -0.00128 0.02839 0.02764 -0.00004 0.00001
13 2PX -0.00016 0.00085 0.00045 -0.00002 -0.00000
14 2PY 0.00015 0.00061 0.00088 -0.00002 -0.00008
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01068 0.00633 0.01177 0.00023 0.00021
17 2S -0.00491 -0.00460 -0.00736 0.00007 0.00008
18 2PX 0.00055 0.00406 0.00196 0.00003 0.00003
19 2PY -0.00411 0.00253 0.00312 -0.00000 -0.00001
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.01163 -0.17308 0.20077 0.00150 0.00129
22 2S 0.00085 -0.00111 0.00265 -0.00001 0.00001
23 2PX 0.00010 0.00089 -0.00084 0.00001 0.00001
24 2PY -0.00006 -0.00402 0.00401 -0.00008 -0.00011
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.00027 -0.00136 -0.00179 0.00009 -0.00009
27 7 H 1S 0.00022 -0.00600 -0.00606 -0.00002 -0.00001
28 8 H 1S -0.00027 0.00136 -0.00179 0.00009 0.00009
29 9 C 1S 0.69957 0.00685 0.02225 0.01919 0.01920
30 2S 0.03096 0.00044 0.00110 -0.00642 -0.00642
31 2PX 0.00094 0.00002 0.00001 -0.00297 -0.00297
32 2PY 0.00106 -0.00001 0.00009 -0.00342 -0.00342
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.01828 -0.00033 -0.00216 0.70037 0.70038
35 2S -0.00810 -0.00013 -0.00040 0.03034 0.03034
36 2PX 0.00297 0.00005 0.00008 -0.00090 -0.00090
37 2PY 0.00357 0.00006 0.00020 -0.00104 -0.00104
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.00029 -0.00002 0.00004 -0.00623 -0.00623
40 12 H 1S -0.00635 -0.00011 -0.00029 -0.00005 -0.00005
41 13 H 1S 0.00030 0.00001 0.00000 -0.00623 -0.00623
42 14 C 1S 0.69957 -0.00685 0.02225 0.01919 -0.01920
43 2S 0.03096 -0.00044 0.00110 -0.00642 0.00642
44 2PX -0.00094 0.00002 -0.00001 0.00297 -0.00297
45 2PY -0.00106 -0.00001 -0.00009 0.00342 -0.00342
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.00635 0.00011 -0.00029 -0.00005 0.00005
48 16 C 1S -0.01828 0.00033 -0.00216 0.70037 -0.70038
49 2S -0.00810 0.00013 -0.00040 0.03034 -0.03034
50 2PX -0.00297 0.00005 -0.00008 0.00090 -0.00090
51 2PY -0.00357 0.00006 -0.00020 0.00104 -0.00104
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00029 0.00002 0.00004 -0.00623 0.00623
54 18 H 1S 0.00030 -0.00001 0.00000 -0.00623 0.00623
55 19 C 1S -0.02685 -0.67892 0.67097 0.00123 -0.00048
56 2S -0.00128 -0.02839 0.02764 -0.00004 -0.00001
57 2PX 0.00016 0.00085 -0.00045 0.00002 -0.00000
58 2PY -0.00015 0.00061 -0.00088 0.00002 -0.00008
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.00022 0.00600 -0.00606 -0.00002 0.00001
11 12 13 14 15
(AG)--O (BU)--O (AG)--O (BU)--O (BU)--O
Eigenvalues -- -1.01471 -0.95449 -0.91379 -0.89740 -0.86467
1 1 C 1S -0.10972 -0.11082 -0.00923 0.01164 -0.09486
2 2S 0.27985 0.29452 0.02806 -0.03181 0.26266
3 2PX -0.00880 0.00254 0.01365 -0.13287 -0.02106
4 2PY 0.04706 -0.02897 -0.10505 -0.02748 0.07115
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.09742 -0.04651 0.04019 -0.12214 -0.06957
7 2S 0.24569 0.12226 -0.10497 0.33076 0.19227
8 2PX 0.05292 0.05266 -0.00276 -0.02560 0.06079
9 2PY 0.03409 -0.04729 -0.05066 0.06812 -0.04302
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S -0.09709 0.04070 0.04493 -0.13272 0.04136
12 2S 0.24444 -0.10650 -0.11788 0.35927 -0.11436
13 2PX 0.06155 -0.03113 -0.02044 0.00962 -0.03890
14 2PY -0.01268 -0.06395 0.03859 -0.05736 -0.08885
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.10972 0.11082 -0.00923 -0.01164 0.09486
17 2S 0.27985 -0.29452 0.02806 0.03181 -0.26266
18 2PX 0.00880 0.00254 -0.01365 -0.13287 -0.02106
19 2PY -0.04706 -0.02897 0.10505 -0.02748 0.07115
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.09742 0.04651 0.04019 0.12214 0.06957
22 2S 0.24569 -0.12226 -0.10497 -0.33076 -0.19227
23 2PX -0.05292 0.05266 0.00276 -0.02560 0.06079
24 2PY -0.03409 -0.04729 0.05066 0.06812 -0.04302
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.03983 0.02917 -0.01406 0.08166 0.04484
27 7 H 1S 0.03879 -0.02439 -0.01978 0.08666 -0.02845
28 8 H 1S 0.03983 -0.02917 -0.01406 -0.08166 -0.04484
29 9 C 1S -0.04694 0.11130 -0.12410 -0.00067 -0.06463
30 2S 0.12139 -0.29212 0.32986 0.00246 0.17341
31 2PX 0.01525 -0.03948 0.05246 -0.02184 0.04355
32 2PY -0.02970 0.01538 0.05355 -0.01755 0.12898
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.02156 0.07273 -0.11318 0.01213 -0.11113
35 2S 0.05424 -0.18695 0.29661 -0.03145 0.29976
36 2PX -0.01134 0.03607 -0.05224 -0.00127 -0.04305
37 2PY -0.02047 0.05475 -0.06590 0.00713 -0.03545
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.01118 -0.04009 0.06592 -0.01152 0.07128
40 12 H 1S 0.02092 -0.05727 0.07036 0.00877 0.04128
41 13 H 1S 0.00792 -0.03380 0.06262 -0.00636 0.07732
42 14 C 1S -0.04694 -0.11130 -0.12410 0.00067 0.06463
43 2S 0.12139 0.29212 0.32986 -0.00246 -0.17341
44 2PX -0.01525 -0.03948 -0.05246 -0.02184 0.04355
45 2PY 0.02970 0.01538 -0.05355 -0.01755 0.12898
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.02092 0.05727 0.07036 -0.00877 -0.04128
48 16 C 1S -0.02156 -0.07273 -0.11318 -0.01213 0.11113
49 2S 0.05424 0.18695 0.29661 0.03145 -0.29976
50 2PX 0.01134 0.03607 0.05224 -0.00127 -0.04305
51 2PY 0.02047 0.05475 0.06590 0.00713 -0.03545
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.01118 0.04009 0.06592 0.01152 -0.07128
54 18 H 1S 0.00792 0.03380 0.06262 0.00636 -0.07732
55 19 C 1S -0.09709 -0.04070 0.04493 0.13272 -0.04136
56 2S 0.24444 0.10650 -0.11788 -0.35927 0.11436
57 2PX -0.06155 -0.03113 0.02044 0.00962 -0.03890
58 2PY 0.01268 -0.06395 -0.03859 -0.05736 -0.08885
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S 0.03879 0.02439 -0.01978 -0.08666 0.02845
16 17 18 19 20
(AG)--O (AG)--O (BU)--O (AG)--O (AG)--O
Eigenvalues -- -0.78194 -0.75556 -0.71884 -0.70067 -0.64811
1 1 C 1S 0.07169 0.05750 -0.00857 -0.04802 -0.03190
2 2S -0.21115 -0.17210 0.02385 0.14414 0.10631
3 2PX -0.14315 0.19191 -0.06875 0.00596 0.05563
4 2PY 0.06525 0.07766 0.15447 0.16331 -0.12044
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.08729 0.05311 -0.02980 0.05229 0.01639
7 2S 0.25105 -0.15873 0.09132 -0.16859 -0.04557
8 2PX -0.05681 -0.09995 0.04553 0.20528 -0.08306
9 2PY 0.01893 0.17672 -0.08047 0.03958 -0.13417
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00907 -0.11137 0.05021 0.01348 -0.01671
12 2S -0.02779 0.32959 -0.15442 -0.04680 0.06287
13 2PX -0.02540 -0.06571 -0.01132 0.19076 -0.13350
14 2PY -0.17329 0.02529 0.00224 0.08797 0.13579
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.07169 0.05750 0.00857 -0.04802 -0.03190
17 2S -0.21115 -0.17210 -0.02385 0.14414 0.10631
18 2PX 0.14315 -0.19191 -0.06875 -0.00596 -0.05563
19 2PY -0.06525 -0.07766 0.15447 -0.16331 0.12044
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.08729 0.05311 0.02980 0.05229 0.01639
22 2S 0.25105 -0.15873 -0.09132 -0.16859 -0.04557
23 2PX 0.05681 0.09995 0.04553 -0.20528 0.08306
24 2PY -0.01893 -0.17672 -0.08047 -0.03958 0.13417
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S 0.10171 -0.07133 0.04915 -0.15844 0.08512
27 7 H 1S -0.02480 0.14601 -0.04315 -0.10201 0.12288
28 8 H 1S 0.10171 -0.07133 -0.04915 -0.15844 0.08512
29 9 C 1S 0.04342 0.00508 -0.09586 0.05690 0.04948
30 2S -0.13272 -0.01765 0.29808 -0.17630 -0.15952
31 2PX 0.07832 -0.04180 -0.11497 0.06244 0.12051
32 2PY 0.14188 0.09105 -0.07212 0.02632 -0.17809
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S -0.08253 -0.04503 0.08761 -0.05658 -0.02582
35 2S 0.23693 0.13375 -0.27034 0.17824 0.09336
36 2PX 0.02130 -0.01873 -0.10905 0.06541 0.22189
37 2PY 0.02117 0.04036 -0.08462 0.07529 0.01884
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.09069 0.02855 -0.15374 0.09000 0.18139
40 12 H 1S -0.06386 0.02809 0.15189 -0.09689 -0.15059
41 13 H 1S 0.08254 0.06445 -0.11982 0.09191 0.00582
42 14 C 1S 0.04342 0.00508 0.09586 0.05690 0.04948
43 2S -0.13272 -0.01765 -0.29808 -0.17630 -0.15952
44 2PX -0.07832 0.04180 -0.11497 -0.06244 -0.12051
45 2PY -0.14188 -0.09105 -0.07212 -0.02632 0.17809
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.06386 0.02809 -0.15189 -0.09689 -0.15059
48 16 C 1S -0.08253 -0.04503 -0.08761 -0.05658 -0.02582
49 2S 0.23693 0.13375 0.27034 0.17824 0.09336
50 2PX -0.02130 0.01873 -0.10905 -0.06541 -0.22189
51 2PY -0.02117 -0.04036 -0.08462 -0.07529 -0.01884
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.09069 0.02855 0.15374 0.09000 0.18139
54 18 H 1S 0.08254 0.06445 0.11982 0.09191 0.00582
55 19 C 1S 0.00907 -0.11137 -0.05021 0.01348 -0.01671
56 2S -0.02779 0.32959 0.15442 -0.04680 0.06287
57 2PX 0.02540 0.06571 -0.01132 -0.19076 0.13350
58 2PY 0.17329 -0.02529 0.00224 -0.08797 -0.13579
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.02480 0.14601 0.04315 -0.10201 0.12288
21 22 23 24 25
(BU)--O (BU)--O (BU)--O (AG)--O (BU)--O
Eigenvalues -- -0.63305 -0.60100 -0.59324 -0.58502 -0.56766
1 1 C 1S 0.01757 -0.05064 -0.04905 -0.01795 0.00496
2 2S -0.06112 0.17475 0.16941 0.06024 -0.01762
3 2PX 0.16541 0.18275 -0.14928 0.01222 -0.09179
4 2PY 0.15290 -0.06009 0.15304 0.00231 -0.09967
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.03728 0.04787 0.01556 -0.02049 -0.01709
7 2S 0.12151 -0.16552 -0.05902 0.07622 0.05401
8 2PX -0.10887 -0.01475 0.28709 -0.03098 0.18621
9 2PY 0.13623 0.18251 0.06615 -0.13200 0.20564
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.01769 -0.04695 -0.02528 0.02468 -0.02099
12 2S -0.06027 0.16095 0.09064 -0.08353 0.06483
13 2PX -0.01184 -0.18293 -0.11254 -0.00558 0.33850
14 2PY -0.21550 -0.09928 0.07139 0.07382 -0.11961
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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(BU)--O (AG)--O (AU)--O (BU)--O (AG)--O
Eigenvalues -- -0.54949 -0.53541 -0.51736 -0.49958 -0.49147
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43 2S -0.00812 0.09255 0.00000 -0.02204 -0.05914
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56 2S 0.05121 -0.03852 0.00000 -0.01084 -0.00183
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58 2PY -0.21674 0.16892 0.00000 -0.04366 -0.25418
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(AG)--O (BG)--O (BG)--O (AU)--O (BG)--V
Eigenvalues -- -0.48111 -0.45085 -0.39102 -0.38882 -0.30053
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60 20 H 1S -0.23910 0.00000 0.00000 0.00000 0.00000
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(AU)--V (AU)--V (BG)--V (AU)--V (BG)--V
Eigenvalues -- -0.14705 -0.10316 -0.07372 -0.00823 0.07639
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(AG)--V (BU)--V (BU)--V (AG)--V (AG)--V
Eigenvalues -- 0.14194 0.15096 0.18111 0.19812 0.22106
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2 2S 0.46641 0.27767 0.33739 -0.19324 -0.44519
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4 2PY -0.29512 -0.20405 -0.46309 -0.11016 0.12860
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7 2S 0.24566 -0.11334 -0.08010 0.12656 0.79822
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9 2PY -0.09914 -0.06166 -0.30895 -0.24523 -0.01430
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(BU)--V (BU)--V (AG)--V (BU)--V (AG)--V
Eigenvalues -- 0.22638 0.24293 0.24658 0.26928 0.29046
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23 2PX 0.03882 0.25249 0.27760 -0.11795 0.05739
24 2PY -0.22154 -0.04948 -0.25206 -0.08221 -0.17416
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.42939 0.19175 0.08141 -0.35607 -0.26104
27 7 H 1S 0.43089 0.49559 0.34544 0.10297 0.10251
28 8 H 1S 0.42939 -0.19175 0.08141 0.35607 -0.26104
29 9 C 1S 0.02090 -0.07364 0.08353 0.06917 0.02624
30 2S -0.13246 0.46679 -0.50751 -0.42175 -0.19019
31 2PX 0.12096 -0.26607 0.09533 0.00924 0.06603
32 2PY 0.11593 -0.03521 0.02045 -0.13115 0.07288
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.06911 -0.03290 -0.07506 -0.12664 0.08659
35 2S -0.43293 0.21299 0.45902 0.79654 -0.55257
36 2PX -0.20738 -0.04709 0.09156 0.17431 -0.14872
37 2PY -0.06694 0.34160 -0.04442 0.01257 -0.41301
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.37035 0.02444 -0.32960 -0.59124 0.37447
40 12 H 1S 0.13137 -0.49454 0.34537 0.25569 0.09860
41 13 H 1S 0.21973 -0.42877 -0.17627 -0.35523 0.57370
42 14 C 1S -0.02090 0.07364 0.08353 -0.06917 0.02624
43 2S 0.13246 -0.46679 -0.50751 0.42175 -0.19019
44 2PX 0.12096 -0.26607 -0.09533 0.00924 -0.06603
45 2PY 0.11593 -0.03521 -0.02045 -0.13115 -0.07288
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.13137 0.49454 0.34537 -0.25569 0.09860
48 16 C 1S -0.06911 0.03290 -0.07506 0.12664 0.08659
49 2S 0.43293 -0.21299 0.45902 -0.79654 -0.55257
50 2PX -0.20738 -0.04709 -0.09156 0.17431 0.14872
51 2PY -0.06694 0.34160 0.04442 0.01257 0.41301
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.37035 -0.02444 -0.32960 0.59124 0.37447
54 18 H 1S -0.21973 0.42877 -0.17627 0.35523 0.57370
55 19 C 1S -0.08504 -0.03606 0.10608 -0.05927 0.08581
56 2S 0.50899 0.22682 -0.66391 0.36654 -0.54690
57 2PX 0.11945 0.28593 0.03878 -0.13685 0.14056
58 2PY -0.08718 -0.27244 0.22204 -0.17320 -0.14059
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.43089 -0.49559 0.34544 -0.10297 0.10251
51 52 53 54 55
(AG)--V (BU)--V (AG)--V (BU)--V (BU)--V
Eigenvalues -- 0.32423 0.34723 0.38109 0.40111 0.42990
1 1 C 1S -0.05140 0.00075 0.00035 -0.06150 0.08069
2 2S 0.35247 -0.01306 -0.00791 0.42635 -0.55007
3 2PX -0.14927 0.54988 0.15758 0.19979 0.19365
4 2PY 0.61634 0.09143 -0.02825 -0.03490 0.03192
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S 0.03835 -0.04225 0.01244 -0.08645 -0.03586
7 2S -0.25076 0.29312 -0.07236 0.59331 0.24067
8 2PX -0.33271 0.17473 0.50724 -0.37459 0.33519
9 2PY -0.07308 -0.46828 0.37808 0.41774 -0.11396
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.00196 -0.09607 -0.01140 0.04623 -0.00238
12 2S -0.01622 0.64579 0.06668 -0.31391 0.02696
13 2PX -0.45198 -0.05888 -0.54156 0.20022 -0.24618
14 2PY -0.12886 0.13523 0.16255 0.71585 -0.04344
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S -0.05140 -0.00075 0.00035 0.06150 -0.08069
17 2S 0.35247 0.01306 -0.00791 -0.42635 0.55007
18 2PX 0.14927 0.54988 -0.15758 0.19979 0.19365
19 2PY -0.61634 0.09143 0.02825 -0.03490 0.03192
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S 0.03835 0.04225 0.01244 0.08645 0.03586
22 2S -0.25076 -0.29312 -0.07236 -0.59331 -0.24067
23 2PX 0.33271 0.17473 -0.50724 -0.37459 0.33519
24 2PY 0.07308 -0.46828 -0.37808 0.41774 -0.11396
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.12184 -0.25900 0.55214 -0.26981 0.00600
27 7 H 1S -0.30150 -0.35106 -0.49698 0.10943 -0.13975
28 8 H 1S -0.12184 0.25900 0.55214 0.26981 -0.00600
29 9 C 1S -0.08711 -0.02218 0.04637 -0.05847 -0.03131
30 2S 0.56661 0.16723 -0.31786 0.40010 0.23112
31 2PX -0.12041 0.21946 -0.11565 -0.05185 -0.33560
32 2PY -0.02415 0.06875 -0.15897 0.01256 0.45525
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.02921 -0.00419 -0.04335 0.00187 0.02075
35 2S -0.18313 0.01482 0.29555 -0.00945 -0.14474
36 2PX 0.31409 0.01435 -0.05449 0.21652 0.55549
37 2PY -0.07379 0.46360 -0.24829 0.12441 -0.23936
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S -0.17239 0.01743 -0.16296 -0.18905 -0.38320
40 12 H 1S -0.32302 0.13058 0.08636 -0.22297 -0.38990
41 13 H 1S 0.24492 -0.37924 0.05358 -0.02735 0.37360
42 14 C 1S -0.08711 0.02218 0.04637 0.05847 0.03131
43 2S 0.56661 -0.16723 -0.31786 -0.40010 -0.23112
44 2PX 0.12041 0.21946 0.11565 -0.05185 -0.33560
45 2PY 0.02415 0.06875 0.15897 0.01256 0.45525
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.32302 -0.13058 0.08636 0.22297 0.38990
48 16 C 1S 0.02921 0.00419 -0.04335 -0.00187 -0.02075
49 2S -0.18313 -0.01482 0.29555 0.00945 0.14474
50 2PX -0.31409 0.01435 0.05449 0.21652 0.55549
51 2PY 0.07379 0.46360 0.24829 0.12441 -0.23936
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.17239 -0.01743 -0.16296 0.18905 0.38320
54 18 H 1S 0.24492 0.37924 0.05358 0.02735 -0.37360
55 19 C 1S 0.00196 0.09607 -0.01140 -0.04623 0.00238
56 2S -0.01622 -0.64579 0.06668 0.31391 -0.02696
57 2PX 0.45198 -0.05888 0.54156 0.20022 -0.24618
58 2PY 0.12886 0.13523 -0.16255 0.71585 -0.04344
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.30150 0.35106 -0.49698 -0.10943 0.13975
56 57 58 59 60
(AG)--V (AG)--V (BU)--V (AG)--V (BU)--V
Eigenvalues -- 0.44071 0.48146 0.51139 0.57192 0.58519
1 1 C 1S 0.01539 -0.01851 0.02168 -0.00568 -0.04173
2 2S -0.09464 0.11867 -0.15309 0.03731 0.31344
3 2PX -0.13422 -0.11699 -0.43304 0.68874 -0.18655
4 2PY 0.27935 -0.38518 -0.15595 0.06185 0.64015
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 2 C 1S -0.03400 -0.01327 0.01960 -0.00465 0.05332
7 2S 0.23407 0.09766 -0.14649 0.03228 -0.39161
8 2PX -0.16146 0.01621 -0.02947 0.44506 -0.49319
9 2PY 0.33653 0.42656 0.21432 -0.40209 -0.39787
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 3 C 1S 0.02519 0.01855 0.04529 0.00526 -0.04701
12 2S -0.17892 -0.13282 -0.32805 -0.03713 0.34301
13 2PX -0.23128 0.11139 -0.20224 -0.22282 0.57153
14 2PY 0.41392 0.36452 -0.12908 -0.54314 -0.22610
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 4 C 1S 0.01539 -0.01851 -0.02168 -0.00568 0.04173
17 2S -0.09464 0.11867 0.15309 0.03731 -0.31344
18 2PX 0.13422 0.11699 -0.43304 -0.68874 -0.18655
19 2PY -0.27935 0.38518 -0.15595 -0.06185 0.64015
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5 C 1S -0.03400 -0.01327 -0.01960 -0.00465 -0.05332
22 2S 0.23407 0.09766 0.14649 0.03228 0.39161
23 2PX 0.16146 -0.01621 -0.02947 -0.44506 -0.49319
24 2PY -0.33653 -0.42656 0.21432 0.40209 -0.39787
25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6 H 1S -0.03578 0.20154 0.11655 0.04812 -0.29273
27 7 H 1S -0.20703 0.05565 0.01115 -0.00986 0.28805
28 8 H 1S -0.03578 0.20154 -0.11655 0.04812 0.29273
29 9 C 1S -0.03601 -0.04159 -0.05973 -0.02629 0.01018
30 2S 0.25714 0.32531 0.45577 0.21153 -0.05908
31 2PX 0.56416 0.04499 0.60568 0.42741 -0.02328
32 2PY -0.09675 0.66669 0.47260 0.33507 0.37577
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10 C 1S 0.03098 0.04617 0.07014 0.04133 0.01119
35 2S -0.22880 -0.34550 -0.52984 -0.32348 -0.09396
36 2PX -0.15721 0.60059 0.37400 0.25202 0.24158
37 2PY 0.55523 0.16702 0.55960 0.33219 0.01473
38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 11 H 1S 0.27731 -0.30064 -0.00678 -0.03771 -0.15149
40 12 H 1S 0.33463 -0.18481 0.18990 0.16869 -0.05336
41 13 H 1S -0.35471 0.15227 -0.10666 -0.05260 0.07160
42 14 C 1S -0.03601 -0.04159 0.05973 -0.02629 -0.01018
43 2S 0.25714 0.32531 -0.45577 0.21153 0.05908
44 2PX -0.56416 -0.04499 0.60568 -0.42741 -0.02328
45 2PY 0.09675 -0.66669 0.47260 -0.33507 0.37577
46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S 0.33463 -0.18481 -0.18990 0.16869 0.05336
48 16 C 1S 0.03098 0.04617 -0.07014 0.04133 -0.01119
49 2S -0.22880 -0.34550 0.52984 -0.32348 0.09396
50 2PX 0.15721 -0.60059 0.37400 -0.25202 0.24158
51 2PY -0.55523 -0.16702 0.55960 -0.33219 0.01473
52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.27731 -0.30064 0.00678 -0.03771 0.15149
54 18 H 1S -0.35471 0.15227 0.10666 -0.05260 -0.07160
55 19 C 1S 0.02519 0.01855 -0.04529 0.00526 0.04701
56 2S -0.17892 -0.13282 0.32805 -0.03713 -0.34301
57 2PX 0.23128 -0.11139 -0.20224 0.22282 0.57153
58 2PY -0.41392 -0.36452 -0.12908 0.54314 -0.22610
59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 20 H 1S -0.20703 0.05565 -0.01115 -0.00986 -0.28805
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03427
2 2S -0.10872 0.44378
3 2PX 0.00017 0.00178 0.31312
4 2PY 0.00069 -0.01028 0.00097 0.31599
5 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.42185
6 2 C 1S 0.01202 -0.03127 0.05298 -0.01804 -0.00000
7 2S -0.03061 0.03758 -0.13288 0.04370 0.00000
8 2PX -0.05215 0.13560 -0.21192 0.07551 -0.00000
9 2PY 0.01921 -0.04749 0.07852 -0.01420 -0.00000
10 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.23609
11 3 C 1S -0.00222 0.00690 -0.00777 0.00750 -0.00000
12 2S 0.00648 -0.01520 0.02477 -0.02981 0.00000
13 2PX 0.00766 -0.03230 0.02842 -0.01006 0.00000
14 2PY -0.01033 0.03701 -0.03233 0.03017 0.00000
15 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01904
16 4 C 1S -0.00202 0.00710 -0.00122 0.00614 -0.00000
17 2S 0.00710 -0.02493 0.00473 -0.02300 0.00000
18 2PX 0.00122 -0.00473 -0.02755 -0.00927 0.00000
19 2PY -0.00614 0.02300 -0.00927 0.02023 0.00000
20 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.15816
21 5 C 1S -0.00220 0.00676 0.00452 0.01008 -0.00000
22 2S 0.00641 -0.01493 -0.01240 -0.03751 0.00000
23 2PX -0.00337 0.01652 0.01419 0.00421 0.00000
24 2PY -0.01223 0.04523 0.02593 0.04562 -0.00000
25 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01851
26 6 H 1S 0.01271 -0.04856 0.06395 0.00611 -0.00000
27 7 H 1S -0.00874 0.03451 -0.04548 0.01690 -0.00000
28 8 H 1S -0.00873 0.03457 0.03617 0.03284 -0.00000
29 9 C 1S -0.00002 0.00026 -0.00027 -0.00022 0.00000
30 2S 0.00056 -0.00266 0.00132 -0.00106 0.00000
31 2PX -0.00072 0.00314 -0.00165 0.00194 -0.00000
32 2PY 0.00074 -0.00285 0.00095 -0.00324 -0.00000
33 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00270
34 10 C 1S -0.00015 0.00060 0.00028 0.00057 -0.00000
35 2S 0.00052 -0.00204 -0.00120 -0.00213 0.00000
36 2PX 0.00091 -0.00400 -0.00334 -0.00319 -0.00000
37 2PY -0.00037 0.00187 -0.00042 0.00110 -0.00000
38 2PZ 0.00000 -0.00000 0.00000 0.00000 0.08117
39 11 H 1S 0.00054 -0.00276 0.00001 -0.00095 0.00000
40 12 H 1S 0.00053 -0.00277 -0.00262 -0.00168 0.00000
41 13 H 1S -0.00072 0.00321 0.00037 0.00239 -0.00000
42 14 C 1S 0.01064 -0.02930 -0.01087 0.05135 -0.00000
43 2S -0.02858 0.04630 0.02637 -0.13863 0.00000
44 2PX 0.01553 -0.05226 -0.00928 0.06919 -0.00000
45 2PY -0.05092 0.14270 0.04564 -0.22198 -0.00000
46 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.09350
47 15 H 1S 0.01412 -0.05795 -0.03442 0.05525 -0.00000
48 16 C 1S -0.00236 0.00772 -0.00285 -0.01103 0.00000
49 2S 0.00642 -0.01785 0.01474 0.03510 0.00000
50 2PX -0.00024 0.00617 0.00514 0.00936 0.00000
51 2PY 0.01237 -0.05041 0.00165 0.05349 0.00000
52 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.03965
53 17 H 1S 0.00727 -0.03106 -0.00233 0.03551 -0.00000
54 18 H 1S -0.01079 0.04541 0.00606 -0.05442 0.00000
55 19 C 1S 0.01197 -0.03137 -0.04217 -0.03708 0.00000
56 2S -0.03057 0.03854 0.10620 0.09227 -0.00000
57 2PX 0.04184 -0.11167 -0.13208 -0.12298 0.00000
58 2PY 0.03668 -0.09303 -0.12368 -0.09633 -0.00000
59 2PZ -0.00000 0.00000 0.00000 -0.00000 0.23545
60 20 H 1S 0.01296 -0.04996 -0.06133 -0.01850 0.00000
6 7 8 9 10
6 2 C 1S 1.03360
7 2S -0.10341 0.41899
8 2PX 0.00422 -0.02094 0.30813
9 2PY 0.00286 -0.01571 0.01896 0.31207
10 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.38237
11 3 C 1S 0.01264 -0.03289 0.00843 -0.05712 0.00000
12 2S -0.03281 0.04220 -0.01624 0.14536 0.00000
13 2PX -0.01310 0.03840 0.00136 0.04855 -0.00000
14 2PY 0.05648 -0.14260 0.04014 -0.22398 -0.00000
15 2PZ -0.00000 0.00000 -0.00000 0.00000 0.26480
16 4 C 1S -0.00220 0.00641 0.00337 0.01223 -0.00000
17 2S 0.00676 -0.01493 -0.01652 -0.04523 0.00000
18 2PX -0.00452 0.01240 0.01419 0.02593 -0.00000
19 2PY -0.01008 0.03751 0.00421 0.04562 -0.00000
20 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01851
21 5 C 1S -0.00205 0.00693 0.00462 0.00374 -0.00000
22 2S 0.00693 -0.02311 -0.01710 -0.01336 0.00000
23 2PX -0.00462 0.01710 0.00070 0.02184 0.00000
24 2PY -0.00374 0.01336 0.02184 -0.00535 0.00000
25 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.16098
26 6 H 1S -0.05729 0.14959 -0.20533 -0.17462 0.00000
27 7 H 1S 0.01380 -0.05164 0.03566 -0.04335 0.00000
28 8 H 1S -0.00101 0.00342 0.00035 0.00293 -0.00000
29 9 C 1S 0.00164 -0.00606 0.00106 -0.00839 0.00000
30 2S -0.00651 0.02266 -0.00406 0.03566 0.00000
31 2PX 0.00021 -0.00185 0.00146 0.00280 0.00000
32 2PY 0.00664 -0.02624 0.00514 -0.03493 0.00000
33 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.01826
34 10 C 1S -0.00065 0.00255 -0.00014 0.00312 -0.00000
35 2S 0.00245 -0.00906 -0.00002 -0.01255 0.00000
36 2PX -0.00142 0.00545 -0.00030 0.00807 0.00000
37 2PY -0.00256 0.01102 -0.00170 0.01219 0.00000
38 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00150
39 11 H 1S 0.00042 -0.00154 -0.00012 -0.00272 0.00000
40 12 H 1S -0.00110 0.00356 0.00308 0.00378 -0.00000
41 13 H 1S -0.00170 0.00709 -0.00086 0.00920 -0.00000
42 14 C 1S -0.00240 0.00793 0.00608 -0.00905 0.00000
43 2S 0.00793 -0.02331 -0.01929 0.03663 0.00000
44 2PX -0.00829 0.03409 0.02512 -0.01565 0.00000
45 2PY 0.00907 -0.03297 -0.03135 0.03102 0.00000
46 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.01854
47 15 H 1S -0.00814 0.03219 0.03877 -0.01700 0.00000
48 16 C 1S -0.00144 0.00487 0.00046 -0.00437 0.00000
49 2S 0.00482 -0.01648 -0.00254 0.01654 0.00000
50 2PX -0.00211 0.00778 -0.02071 -0.01191 0.00000
51 2PY 0.00389 -0.01458 -0.00466 0.01038 0.00000
52 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.09540
53 17 H 1S 0.00141 -0.00367 0.01508 0.00149 -0.00000
54 18 H 1S -0.00113 0.00397 -0.00949 -0.00493 0.00000
55 19 C 1S -0.00243 0.00805 0.01222 0.00148 -0.00000
56 2S 0.00799 -0.02155 -0.04626 -0.00933 0.00000
57 2PX -0.01176 0.04593 0.05043 -0.00480 0.00000
58 2PY -0.00321 0.00883 0.02217 0.00857 0.00000
59 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.04394
60 20 H 1S -0.00849 0.03248 0.04518 -0.01266 -0.00000
11 12 13 14 15
11 3 C 1S 1.03374
12 2S -0.10407 0.42161
13 2PX 0.00519 -0.02648 0.32116
14 2PY -0.00163 0.00947 -0.01581 0.29832
15 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.37861
16 4 C 1S 0.01197 -0.03057 -0.04184 -0.03668 0.00000
17 2S -0.03137 0.03854 0.11167 0.09303 -0.00000
18 2PX 0.04217 -0.10620 -0.13208 -0.12368 0.00000
19 2PY 0.03708 -0.09227 -0.12298 -0.09633 -0.00000
20 2PZ -0.00000 0.00000 0.00000 -0.00000 0.23545
21 5 C 1S -0.00243 0.00799 0.01176 0.00321 -0.00000
22 2S 0.00805 -0.02155 -0.04593 -0.00883 0.00000
23 2PX -0.01222 0.04626 0.05043 0.02217 -0.00000
24 2PY -0.00148 0.00933 -0.00480 0.00857 0.00000
25 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.04394
26 6 H 1S 0.01382 -0.05168 0.01726 0.05338 -0.00000
27 7 H 1S -0.05721 0.15022 -0.25480 0.08741 0.00000
28 8 H 1S -0.00855 0.03264 0.03804 0.02895 -0.00000
29 9 C 1S -0.00304 0.01107 0.00148 0.01215 -0.00000
30 2S 0.01175 -0.03929 -0.00417 -0.05160 0.00000
31 2PX -0.00502 0.02285 -0.00548 0.00589 0.00000
32 2PY -0.01096 0.04188 0.02197 0.04210 -0.00000
33 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01520
34 10 C 1S 0.00162 -0.00614 -0.00309 -0.00550 0.00000
35 2S -0.00579 0.02025 0.01102 0.02199 -0.00000
36 2PX 0.00403 -0.01596 -0.00684 -0.01501 0.00000
37 2PY 0.00612 -0.02506 -0.01543 -0.01908 0.00000
38 2PZ -0.00000 0.00000 0.00000 0.00000 -0.09917
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22 2S -0.10341 0.41899
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35 2S 0.00482 -0.01648 0.00254 -0.01654 0.00000
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41 13 H 1S -0.00113 0.00397 0.00949 0.00493 -0.00000
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43 2S -0.00651 0.02266 0.00406 -0.03566 0.00000
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55 19 C 1S 0.01264 -0.03289 -0.00843 0.05712 -0.00000
56 2S -0.03281 0.04220 0.01624 -0.14536 0.00000
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26 27 28 29 30
26 6 H 1S 0.26913
27 7 H 1S -0.03680 0.26733
28 8 H 1S 0.00916 -0.02283 0.26913
29 9 C 1S 0.00280 0.00703 0.00550 1.03354
30 2S -0.01240 -0.02718 -0.02187 -0.10274 0.41580
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34 10 C 1S -0.00150 -0.00129 0.00196 0.01400 -0.03452
35 2S 0.00611 0.00390 -0.00655 -0.03547 0.03685
36 2PX -0.00419 -0.00032 -0.01075 0.03867 -0.08962
37 2PY -0.00663 -0.00612 -0.00559 0.04897 -0.11987
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39 11 H 1S 0.00233 0.00178 0.00328 0.01120 -0.03484
40 12 H 1S -0.00318 0.00758 0.00399 -0.05618 0.14652
41 13 H 1S -0.00536 -0.00450 -0.00348 0.01453 -0.04964
42 14 C 1S 0.00550 0.00290 0.00280 0.00033 -0.00158
43 2S -0.02187 -0.01175 -0.01240 -0.00158 0.00713
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47 15 H 1S 0.00399 0.01137 -0.00318 0.00022 -0.00100
48 16 C 1S 0.00196 0.00007 -0.00150 0.00001 -0.00002
49 2S -0.00655 -0.00088 0.00611 -0.00004 0.00008
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55 19 C 1S -0.00855 -0.00115 0.01382 0.00142 -0.00529
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57 2PX -0.03804 -0.00194 -0.01726 0.00207 -0.00864
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31 32 33 34 35
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34 10 C 1S -0.04176 -0.04306 0.00000 1.03541
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43 2S 0.00102 -0.00625 0.00000 -0.00002 0.00008
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49 2S -0.00025 -0.00024 0.00000 0.00024 -0.00098
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53 17 H 1S 0.00041 0.00002 -0.00000 0.00001 -0.00011
54 18 H 1S -0.00018 0.00016 -0.00000 -0.00014 0.00059
55 19 C 1S -0.00313 0.00653 -0.00000 0.00036 -0.00141
56 2S 0.01333 -0.02517 0.00000 -0.00119 0.00459
57 2PX -0.00187 0.00886 0.00000 0.00038 -0.00159
58 2PY 0.01425 -0.03512 0.00000 -0.00125 0.00542
59 2PZ -0.00000 0.00000 -0.02326 0.00000 -0.00000
60 20 H 1S -0.00645 0.01566 -0.00000 0.00007 -0.00088
36 37 38 39 40
36 2PX 0.33511
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39 11 H 1S 0.26955 -0.04894 -0.00000 0.26286
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41 13 H 1S -0.09603 0.25236 -0.00000 -0.07093 -0.04506
42 14 C 1S -0.00051 -0.00010 0.00000 0.00005 0.00022
43 2S 0.00233 0.00052 -0.00000 -0.00017 -0.00100
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48 16 C 1S 0.00009 -0.00015 0.00000 0.00001 -0.00012
49 2S -0.00038 0.00069 -0.00000 -0.00011 0.00051
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55 19 C 1S -0.00125 0.00049 -0.00000 0.00037 0.00322
56 2S 0.00490 -0.00120 -0.00000 -0.00126 -0.01310
57 2PX 0.00021 0.00224 -0.00000 -0.00033 0.00539
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41 42 43 44 45
41 13 H 1S 0.25322
42 14 C 1S -0.00005 1.03354
43 2S 0.00034 -0.10274 0.41580
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47 15 H 1S -0.00015 -0.05618 0.14652 0.26760 -0.05401
48 16 C 1S -0.00014 0.01400 -0.03452 0.04176 0.04306
49 2S 0.00059 -0.03547 0.03685 -0.10400 -0.09680
50 2PX -0.00053 -0.03867 0.08962 -0.09379 -0.11632
51 2PY 0.00032 -0.04897 0.11987 -0.12668 -0.11827
52 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000
53 17 H 1S 0.00014 0.01120 -0.03484 0.06246 0.02220
54 18 H 1S -0.00047 0.01453 -0.04964 0.00863 0.04996
55 19 C 1S -0.00028 -0.00304 0.01175 0.00502 0.01096
56 2S 0.00150 0.01107 -0.03929 -0.02285 -0.04188
57 2PX -0.00009 -0.00148 0.00417 -0.00548 0.02197
58 2PY 0.00264 -0.01215 0.05160 0.00589 0.04210
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60 20 H 1S -0.00318 0.00703 -0.02718 -0.00179 -0.02529
46 47 48 49 50
46 2PZ 0.34856
47 15 H 1S -0.00000 0.27329
48 16 C 1S -0.00000 0.01405 1.03541
49 2S 0.00000 -0.04961 -0.11054 0.44501
50 2PX -0.00000 -0.06157 0.00291 -0.01955 0.33511
51 2PY -0.00000 -0.01536 0.00430 -0.02872 -0.01823
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53 17 H 1S -0.00000 0.06754 -0.05413 0.13766 -0.26955
54 18 H 1S -0.00000 -0.04506 -0.05532 0.14461 0.09603
55 19 C 1S -0.00000 0.00654 0.00162 -0.00579 -0.00403
56 2S 0.00000 -0.02502 -0.00614 0.02025 0.01596
57 2PX -0.00000 0.00908 0.00309 -0.01102 -0.00684
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59 2PZ -0.01520 -0.00000 -0.00000 0.00000 0.00000
60 20 H 1S 0.00000 0.00758 -0.00129 0.00390 0.00032
51 52 53 54 55
51 2PY 0.33365
52 2PZ -0.00000 0.46368
53 17 H 1S 0.04894 0.00000 0.26286
54 18 H 1S -0.25236 0.00000 -0.07093 0.25322
55 19 C 1S -0.00612 0.00000 0.00008 0.00268 1.03374
56 2S 0.02506 -0.00000 -0.00157 -0.01094 -0.10407
57 2PX -0.01543 0.00000 -0.00519 0.01133 -0.00519
58 2PY -0.01908 0.00000 -0.00195 0.01078 0.00163
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60 20 H 1S 0.00612 -0.00000 0.00178 -0.00450 -0.05721
56 57 58 59 60
56 2S 0.42161
57 2PX 0.02648 0.32116
58 2PY -0.00947 -0.01581 0.29832
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60 20 H 1S 0.15022 0.25480 -0.08741 -0.00000 0.26733
Beta Density Matrix:
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1 1 C 1S 1.03338
2 2S -0.10448 0.42575
3 2PX 0.00026 0.00136 0.30862
4 2PY 0.00035 -0.00883 0.00141 0.30896
5 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.24282
6 2 C 1S 0.01214 -0.03152 0.05293 -0.01790 -0.00000
7 2S -0.03158 0.04060 -0.13344 0.04351 0.00000
8 2PX -0.05270 0.13604 -0.21136 0.07506 -0.00000
9 2PY 0.01944 -0.04783 0.07854 -0.01390 -0.00000
10 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.14459
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12 2S 0.00661 -0.01558 0.02475 -0.02945 0.00000
13 2PX 0.00762 -0.03200 0.02820 -0.01000 -0.00000
14 2PY -0.01024 0.03631 -0.03166 0.02928 -0.00000
15 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.04952
16 4 C 1S -0.00205 0.00716 -0.00122 0.00616 -0.00000
17 2S 0.00716 -0.02495 0.00470 -0.02287 0.00000
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28 8 H 1S -0.00880 0.03448 0.03614 0.03266 -0.00000
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34 10 C 1S -0.00015 0.00060 0.00027 0.00057 -0.00000
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47 15 H 1S 0.01402 -0.05695 -0.03425 0.05479 -0.00000
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49 2S 0.00633 -0.01751 0.01416 0.03436 0.00000
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51 2PY 0.01211 -0.04895 0.00148 0.05231 -0.00000
52 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.11742
53 17 H 1S 0.00737 -0.03114 -0.00212 0.03578 -0.00000
54 18 H 1S -0.01080 0.04515 0.00627 -0.05415 0.00000
55 19 C 1S 0.01207 -0.03154 -0.04215 -0.03697 0.00000
56 2S -0.03147 0.04126 0.10673 0.09251 -0.00000
57 2PX 0.04224 -0.11178 -0.13170 -0.12264 0.00000
58 2PY 0.03706 -0.09338 -0.12364 -0.09603 -0.00000
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60 20 H 1S 0.01281 -0.04892 -0.06072 -0.01857 0.00000
6 7 8 9 10
6 2 C 1S 1.03363
7 2S -0.10348 0.41882
8 2PX 0.00346 -0.01761 0.31182
9 2PY 0.00301 -0.01630 0.01715 0.31238
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53 17 H 1S 0.04881 0.00000 0.27561
54 18 H 1S -0.25356 0.00000 -0.07077 0.26625
55 19 C 1S -0.00602 0.00000 0.00005 0.00262 1.03379
56 2S 0.02467 -0.00000 -0.00151 -0.01068 -0.10428
57 2PX -0.01509 0.00000 -0.00519 0.01115 -0.00451
58 2PY -0.01873 0.00000 -0.00202 0.01045 0.00204
59 2PZ 0.00000 -0.01935 0.00000 -0.00000 -0.00000
60 20 H 1S 0.00612 -0.00000 0.00185 -0.00456 -0.05711
56 57 58 59 60
56 2S 0.42201
57 2PX 0.02347 0.32338
58 2PY -0.01122 -0.01330 0.30057
59 2PZ 0.00000 -0.00000 -0.00000 0.35678
60 20 H 1S 0.14931 0.25566 -0.08706 -0.00000 0.26862
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06765
2 2S -0.05295 0.86953
3 2PX 0.00000 0.00000 0.62174
4 2PY 0.00000 0.00000 0.00000 0.62495
5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66467
6 2 C 1S 0.00000 -0.00224 -0.00588 -0.00073 0.00000
7 2S -0.00222 0.02769 0.09506 0.01142 0.00000
8 2PX -0.00582 0.09696 0.11168 0.02589 0.00000
9 2PY -0.00079 0.01248 0.02701 -0.00399 0.00000
10 2PZ -0.00000 -0.00000 0.00000 0.00000 0.07803
11 3 C 1S -0.00000 0.00002 0.00004 0.00004 0.00000
12 2S 0.00002 -0.00173 -0.00269 -0.00377 0.00000
13 2PX 0.00004 -0.00349 -0.00195 -0.00136 0.00000
14 2PY 0.00006 -0.00467 -0.00433 -0.00331 0.00000
15 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00071
16 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000
17 2S 0.00000 -0.00108 -0.00006 -0.00160 -0.00000
18 2PX 0.00000 -0.00006 -0.00033 -0.00021 -0.00000
19 2PY 0.00001 -0.00160 -0.00021 -0.00209 0.00000
20 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00144
21 5 C 1S -0.00000 0.00002 0.00001 0.00007 0.00000
22 2S 0.00002 -0.00167 -0.00066 -0.00584 0.00000
23 2PX 0.00001 -0.00088 0.00025 -0.00036 0.00000
24 2PY 0.00008 -0.00701 -0.00213 -0.00886 0.00000
25 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00076
26 6 H 1S 0.00013 -0.00887 -0.01518 -0.00014 -0.00000
27 7 H 1S -0.00000 0.00041 0.00069 0.00021 0.00000
28 8 H 1S -0.00000 0.00041 0.00034 0.00057 0.00000
29 9 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000
30 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
31 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000
32 2PY -0.00000 0.00000 0.00000 0.00001 -0.00000
33 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00001
34 10 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000
35 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000
36 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000
37 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000
38 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000
39 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
40 12 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000
41 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
42 14 C 1S 0.00000 -0.00173 -0.00024 -0.00492 -0.00000
43 2S -0.00171 0.02989 0.00417 0.09508 0.00000
44 2PX -0.00034 0.00816 -0.00280 0.01491 0.00000
45 2PY -0.00493 0.09818 0.00990 0.13117 0.00000
46 2PZ -0.00000 0.00000 0.00000 0.00000 0.05333
47 15 H 1S 0.00014 -0.01041 -0.00521 -0.00993 -0.00000
48 16 C 1S -0.00000 0.00002 0.00000 0.00006 0.00000
49 2S 0.00001 -0.00166 -0.00044 -0.00483 0.00000
50 2PX -0.00000 0.00017 0.00014 -0.00047 0.00000
51 2PY 0.00007 -0.00690 -0.00008 -0.00990 0.00000
52 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00148
53 17 H 1S 0.00001 -0.00153 0.00009 -0.00215 -0.00000
54 18 H 1S -0.00000 0.00044 -0.00001 0.00088 0.00000
55 19 C 1S 0.00000 -0.00224 -0.00369 -0.00293 -0.00000
56 2S -0.00220 0.02821 0.06002 0.04701 0.00000
57 2PX -0.00368 0.06299 0.02330 0.06491 -0.00000
58 2PY -0.00291 0.04743 0.06536 0.00655 0.00000
59 2PZ -0.00000 0.00000 0.00000 0.00000 0.07800
60 20 H 1S 0.00013 -0.00923 -0.01420 -0.00123 -0.00000
6 7 8 9 10
6 2 C 1S 2.06723
7 2S -0.05138 0.83781
8 2PX 0.00000 0.00000 0.61995
9 2PY 0.00000 0.00000 0.00000 0.62445
10 2PZ 0.00000 0.00000 0.00000 0.00000 0.73824
11 3 C 1S 0.00000 -0.00245 -0.00020 -0.00694 -0.00000
12 2S -0.00245 0.03070 0.00238 0.11038 0.00000
13 2PX -0.00030 0.00547 0.00049 0.00953 0.00000
14 2PY -0.00687 0.10840 0.00798 0.13867 0.00000
15 2PZ -0.00000 0.00000 0.00000 0.00000 0.12447
16 4 C 1S -0.00000 0.00002 0.00001 0.00008 0.00000
17 2S 0.00002 -0.00167 -0.00088 -0.00701 -0.00000
18 2PX 0.00001 -0.00066 0.00025 -0.00213 -0.00000
19 2PY 0.00007 -0.00584 -0.00036 -0.00886 -0.00000
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00076
21 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000
22 2S 0.00001 -0.00115 -0.00104 -0.00071 -0.00000
23 2PX 0.00001 -0.00104 -0.00005 -0.00152 0.00000
24 2PY 0.00000 -0.00071 -0.00152 0.00022 0.00000
25 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00252
26 6 H 1S -0.00700 0.14509 0.14631 0.10450 0.00000
27 7 H 1S 0.00014 -0.00976 -0.00533 -0.00856 -0.00000
28 8 H 1S -0.00000 0.00001 0.00000 0.00001 0.00000
29 9 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000
30 2S -0.00000 0.00007 -0.00000 0.00022 0.00000
31 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000
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34 10 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000
35 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
36 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000
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38 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000
39 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
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41 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000
42 14 C 1S -0.00000 0.00002 0.00002 0.00004 0.00000
43 2S 0.00002 -0.00208 -0.00170 -0.00376 0.00000
44 2PX 0.00003 -0.00300 -0.00149 -0.00174 -0.00000
45 2PY 0.00003 -0.00335 -0.00344 -0.00289 -0.00000
46 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002
47 15 H 1S -0.00000 0.00033 0.00053 0.00018 0.00000
48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
49 2S 0.00000 -0.00043 -0.00003 -0.00071 0.00000
50 2PX 0.00000 -0.00009 -0.00009 -0.00024 -0.00000
51 2PY 0.00000 -0.00063 -0.00010 -0.00068 -0.00000
52 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00051
53 17 H 1S 0.00000 -0.00020 -0.00012 -0.00014 -0.00000
54 18 H 1S -0.00000 0.00001 -0.00001 0.00001 0.00000
55 19 C 1S -0.00000 0.00003 0.00010 0.00000 0.00000
56 2S 0.00003 -0.00255 -0.00786 -0.00031 0.00000
57 2PX 0.00009 -0.00780 -0.01119 0.00025 -0.00000
58 2PY 0.00000 -0.00029 -0.00116 0.00033 -0.00000
59 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00275
60 20 H 1S -0.00000 0.00040 0.00092 -0.00001 0.00000
11 12 13 14 15
11 3 C 1S 2.06753
12 2S -0.05175 0.84362
13 2PX 0.00000 0.00000 0.64454
14 2PY 0.00000 0.00000 0.00000 0.59889
15 2PZ 0.00000 0.00000 0.00000 0.00000 0.73539
16 4 C 1S 0.00000 -0.00220 -0.00368 -0.00291 -0.00000
17 2S -0.00224 0.02821 0.06299 0.04743 0.00000
18 2PX -0.00369 0.06002 0.02330 0.06536 0.00000
19 2PY -0.00293 0.04701 0.06491 0.00655 -0.00000
20 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.07800
21 5 C 1S -0.00000 0.00003 0.00009 0.00000 0.00000
22 2S 0.00003 -0.00255 -0.00780 -0.00029 -0.00000
23 2PX 0.00010 -0.00786 -0.01119 -0.00116 -0.00000
24 2PY 0.00000 -0.00031 0.00025 0.00033 -0.00000
25 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00275
26 6 H 1S 0.00015 -0.00983 -0.00117 -0.01280 -0.00000
27 7 H 1S -0.00698 0.14550 0.22421 0.02626 -0.00000
28 8 H 1S -0.00000 0.00040 0.00072 0.00020 0.00000
29 9 C 1S -0.00000 0.00003 0.00000 0.00007 0.00000
30 2S 0.00003 -0.00384 -0.00017 -0.00728 -0.00000
31 2PX 0.00001 -0.00098 -0.00011 -0.00042 -0.00000
32 2PY 0.00006 -0.00596 -0.00147 -0.00777 -0.00000
33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007
34 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
35 2S -0.00000 0.00007 0.00003 0.00014 0.00000
36 2PX -0.00000 0.00005 0.00001 0.00008 0.00000
37 2PY -0.00000 0.00015 0.00008 0.00019 0.00000
38 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00007
39 11 H 1S 0.00000 -0.00000 0.00001 0.00000 0.00000
40 12 H 1S 0.00002 -0.00184 0.00013 -0.00209 -0.00000
41 13 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000
42 14 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
43 2S -0.00000 0.00005 0.00002 0.00015 0.00000
44 2PX -0.00000 0.00004 0.00000 0.00007 -0.00000
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46 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00005
47 15 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000
48 16 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
49 2S -0.00000 0.00000 0.00000 0.00000 0.00000
50 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000
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53 17 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000
54 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000
55 19 C 1S 0.00000 0.00001 0.00001 0.00000 -0.00000
56 2S 0.00001 -0.00123 -0.00171 -0.00017 0.00000
57 2PX 0.00001 -0.00171 -0.00166 -0.00064 -0.00000
58 2PY 0.00000 -0.00017 -0.00064 -0.00009 -0.00000
59 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00256
60 20 H 1S -0.00000 0.00001 0.00001 0.00001 0.00000
16 17 18 19 20
16 4 C 1S 2.06765
17 2S -0.05295 0.86953
18 2PX 0.00000 0.00000 0.62174
19 2PY 0.00000 0.00000 0.00000 0.62495
20 2PZ 0.00000 0.00000 0.00000 0.00000 0.66467
21 5 C 1S 0.00000 -0.00224 -0.00588 -0.00073 0.00000
22 2S -0.00222 0.02769 0.09506 0.01142 0.00000
23 2PX -0.00582 0.09696 0.11168 0.02589 0.00000
24 2PY -0.00079 0.01248 0.02701 -0.00399 0.00000
25 2PZ -0.00000 -0.00000 0.00000 0.00000 0.07803
26 6 H 1S -0.00000 0.00041 0.00034 0.00057 0.00000
27 7 H 1S 0.00013 -0.00923 -0.01420 -0.00123 -0.00000
28 8 H 1S 0.00013 -0.00887 -0.01518 -0.00014 -0.00000
29 9 C 1S 0.00000 -0.00173 -0.00024 -0.00492 -0.00000
30 2S -0.00171 0.02989 0.00417 0.09508 0.00000
31 2PX -0.00034 0.00816 -0.00280 0.01491 0.00000
32 2PY -0.00493 0.09818 0.00990 0.13117 0.00000
33 2PZ -0.00000 0.00000 0.00000 0.00000 0.05333
34 10 C 1S -0.00000 0.00002 0.00000 0.00006 0.00000
35 2S 0.00001 -0.00166 -0.00044 -0.00483 0.00000
36 2PX -0.00000 0.00017 0.00014 -0.00047 0.00000
37 2PY 0.00007 -0.00690 -0.00008 -0.00990 0.00000
38 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00148
39 11 H 1S 0.00001 -0.00153 0.00009 -0.00215 -0.00000
40 12 H 1S 0.00014 -0.01041 -0.00521 -0.00993 -0.00000
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56 2S 0.00002 -0.00173 -0.00269 -0.00377 0.00000
57 2PX 0.00004 -0.00349 -0.00195 -0.00136 0.00000
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60 20 H 1S -0.00000 0.00041 0.00069 0.00021 0.00000
21 22 23 24 25
21 5 C 1S 2.06723
22 2S -0.05138 0.83781
23 2PX 0.00000 0.00000 0.61995
24 2PY 0.00000 0.00000 0.00000 0.62445
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28 8 H 1S -0.00700 0.14509 0.14631 0.10450 0.00000
29 9 C 1S -0.00000 0.00002 0.00002 0.00004 0.00000
30 2S 0.00002 -0.00208 -0.00170 -0.00376 0.00000
31 2PX 0.00003 -0.00300 -0.00149 -0.00174 -0.00000
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39 11 H 1S 0.24877 0.00622 0.00000 0.53847
40 12 H 1S -0.01518 -0.00158 -0.00000 0.00196 0.54486
41 13 H 1S 0.02798 0.22347 0.00000 -0.02115 -0.00499
42 14 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000
43 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
44 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000
45 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
46 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000
47 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000
48 16 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000
49 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000
50 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000
51 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000
52 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000
54 18 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000
55 19 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000
56 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000
57 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000
58 2PY 0.00000 0.00000 -0.00000 -0.00001 -0.00001
59 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000
60 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000
41 42 43 44 45
41 13 H 1S 0.51947
42 14 C 1S -0.00000 2.06763
43 2S 0.00000 -0.05165 0.84093
44 2PX -0.00000 0.00000 0.00000 0.65987
45 2PY -0.00000 0.00000 0.00000 0.00000 0.57633
46 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000
47 15 H 1S -0.00000 -0.00679 0.14081 0.24359 0.01005
48 16 C 1S -0.00000 0.00000 -0.00301 -0.00388 -0.00470
49 2S 0.00000 -0.00303 0.03018 0.05509 0.06038
50 2PX -0.00000 -0.00355 0.04755 0.00045 0.06471
51 2PY 0.00000 -0.00526 0.07410 0.07035 0.02141
52 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000
53 17 H 1S 0.00000 0.00012 -0.00695 -0.01450 -0.00224
54 18 H 1S -0.00000 0.00017 -0.01002 -0.00052 -0.01264
55 19 C 1S -0.00000 -0.00000 0.00003 0.00001 0.00006
56 2S 0.00000 0.00003 -0.00384 -0.00098 -0.00596
57 2PX 0.00000 0.00000 -0.00017 -0.00011 -0.00147
58 2PY 0.00000 0.00007 -0.00728 -0.00042 -0.00777
59 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000
60 20 H 1S -0.00000 0.00002 -0.00179 -0.00012 -0.00185
46 47 48 49 50
46 2PZ 0.73183
47 15 H 1S 0.00000 0.54486
48 16 C 1S -0.00000 0.00017 2.06945
49 2S 0.00000 -0.01035 -0.05326 0.86202
50 2PX 0.00000 -0.01518 0.00000 0.00000 0.65960
51 2PY 0.00000 -0.00158 0.00000 0.00000 0.00000
52 2PZ 0.15321 -0.00000 0.00000 0.00000 0.00000
53 17 H 1S -0.00000 0.00196 -0.00674 0.13554 0.24877
54 18 H 1S -0.00000 -0.00499 -0.00688 0.14213 0.02798
55 19 C 1S 0.00000 0.00002 0.00000 -0.00000 -0.00000
56 2S 0.00000 -0.00184 -0.00000 0.00007 0.00005
57 2PX 0.00000 0.00013 -0.00000 0.00003 0.00001
58 2PY 0.00000 -0.00209 -0.00000 0.00014 0.00008
59 2PZ 0.00007 -0.00000 -0.00000 0.00000 0.00000
60 20 H 1S -0.00000 0.00094 -0.00000 0.00001 0.00000
51 52 53 54 55
51 2PY 0.65705
52 2PZ 0.00000 0.66320
53 17 H 1S 0.00622 0.00000 0.53847
54 18 H 1S 0.22347 0.00000 -0.02115 0.51947
55 19 C 1S -0.00000 -0.00000 0.00000 0.00000 2.06753
56 2S 0.00015 0.00000 -0.00000 -0.00000 -0.05175
57 2PX 0.00008 -0.00000 0.00001 -0.00000 0.00000
58 2PY 0.00019 -0.00000 0.00000 -0.00001 0.00000
59 2PZ 0.00000 -0.00007 0.00000 -0.00000 0.00000
60 20 H 1S 0.00002 0.00000 0.00000 -0.00000 -0.00698
56 57 58 59 60
56 2S 0.84362
57 2PX 0.00000 0.64454
58 2PY 0.00000 0.00000 0.59889
59 2PZ 0.00000 0.00000 0.00000 0.73539
60 20 H 1S 0.14550 0.22421 0.02626 0.00000 0.53594
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99082 0.99543 0.99540 0.00003
2 2S 1.16306 0.58830 0.57477 0.01353
3 2PX 0.95971 0.48187 0.47784 0.00403
4 2PY 0.95513 0.48094 0.47419 0.00675
5 2PZ 0.87554 0.53211 0.34343 0.18868
6 2 C 1S 1.99084 0.99542 0.99543 -0.00001
7 2S 1.16539 0.58241 0.58298 -0.00057
8 2PX 0.97112 0.48349 0.48763 -0.00414
9 2PY 0.97782 0.48868 0.48914 -0.00046
10 2PZ 0.93565 0.48312 0.45253 0.03059
11 3 C 1S 1.99087 0.99543 0.99544 -0.00001
12 2S 1.16793 0.58346 0.58447 -0.00100
13 2PX 1.00020 0.49885 0.50136 -0.00251
14 2PY 0.94630 0.47189 0.47442 -0.00253
15 2PZ 0.93320 0.47949 0.45371 0.02579
16 4 C 1S 1.99082 0.99543 0.99540 0.00003
17 2S 1.16306 0.58830 0.57477 0.01353
18 2PX 0.95971 0.48187 0.47784 0.00403
19 2PY 0.95513 0.48094 0.47419 0.00675
20 2PZ 0.87554 0.53211 0.34343 0.18868
21 5 C 1S 1.99084 0.99542 0.99543 -0.00001
22 2S 1.16539 0.58241 0.58298 -0.00057
23 2PX 0.97112 0.48349 0.48763 -0.00414
24 2PY 0.97782 0.48868 0.48914 -0.00046
25 2PZ 0.93565 0.48312 0.45253 0.03059
26 6 H 1S 0.87680 0.43765 0.43915 -0.00151
27 7 H 1S 0.87295 0.43583 0.43712 -0.00129
28 8 H 1S 0.87680 0.43765 0.43915 -0.00151
29 9 C 1S 1.99095 0.99545 0.99549 -0.00004
30 2S 1.16807 0.57958 0.58849 -0.00891
31 2PX 1.02173 0.50796 0.51377 -0.00580
32 2PY 0.92111 0.45532 0.46579 -0.01047
33 2PZ 0.93831 0.45370 0.48461 -0.03090
34 10 C 1S 1.99122 0.99564 0.99558 0.00006
35 2S 1.21052 0.61625 0.59427 0.02198
36 2PX 1.02939 0.51975 0.50964 0.01012
37 2PY 1.02835 0.51912 0.50923 0.00989
38 2PZ 0.81731 0.55158 0.26573 0.28585
39 11 H 1S 0.87603 0.43081 0.44522 -0.01441
40 12 H 1S 0.87538 0.43873 0.43665 0.00207
41 13 H 1S 0.85830 0.42175 0.43655 -0.01480
42 14 C 1S 1.99095 0.99545 0.99549 -0.00004
43 2S 1.16807 0.57958 0.58849 -0.00891
44 2PX 1.02173 0.50796 0.51377 -0.00580
45 2PY 0.92111 0.45532 0.46579 -0.01047
46 2PZ 0.93831 0.45370 0.48461 -0.03090
47 15 H 1S 0.87538 0.43873 0.43665 0.00207
48 16 C 1S 1.99122 0.99564 0.99558 0.00006
49 2S 1.21052 0.61625 0.59427 0.02198
50 2PX 1.02939 0.51975 0.50964 0.01012
51 2PY 1.02835 0.51912 0.50923 0.00989
52 2PZ 0.81731 0.55158 0.26573 0.28585
53 17 H 1S 0.87603 0.43081 0.44522 -0.01441
54 18 H 1S 0.85830 0.42175 0.43655 -0.01480
55 19 C 1S 1.99087 0.99543 0.99544 -0.00001
56 2S 1.16793 0.58346 0.58447 -0.00100
57 2PX 1.00020 0.49885 0.50136 -0.00251
58 2PY 0.94630 0.47189 0.47442 -0.00253
59 2PZ 0.93320 0.47949 0.45371 0.02579
60 20 H 1S 0.87295 0.43583 0.43712 -0.00129
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.742637 0.464558 -0.026367 -0.008664 -0.026187 -0.024070
2 C 0.464558 4.784905 0.519267 -0.026187 -0.009988 0.388891
3 C -0.026367 0.519267 4.786476 0.466129 -0.033075 -0.023651
4 C -0.008664 -0.026187 0.466129 4.742637 0.464558 0.001307
5 C -0.026187 -0.009988 -0.033075 0.464558 4.784905 0.000026
6 H -0.024070 0.388891 -0.023651 0.001307 0.000026 0.539747
7 H 0.001306 -0.023508 0.388990 -0.024527 0.001312 -0.003786
8 H 0.001307 0.000026 0.001319 -0.024070 0.388891 0.000002
9 C 0.000004 0.000791 -0.027716 0.428108 -0.023314 -0.000014
10 C -0.000000 -0.000008 0.000733 -0.022311 -0.003488 0.000000
11 H -0.000000 -0.000000 0.000010 -0.003567 -0.000451 0.000000
12 H -0.000001 0.000022 -0.003783 -0.025411 0.001045 -0.000002
13 H 0.000000 0.000000 -0.000015 0.001313 0.000014 -0.000000
14 C 0.428108 -0.023314 0.000734 0.000004 0.000791 -0.003005
15 H -0.025411 0.001045 -0.000017 -0.000001 0.000022 0.000020
16 C -0.022311 -0.003488 0.000008 -0.000000 -0.000008 -0.000490
17 H -0.003567 -0.000451 -0.000013 -0.000000 -0.000000 0.000554
18 H 0.001313 0.000014 0.000000 0.000000 0.000000 -0.000018
19 C 0.466129 -0.033075 -0.010554 -0.026367 0.519267 0.001319
20 H -0.024527 0.001312 0.000033 0.001306 -0.023508 -0.000032
7 8 9 10 11 12
1 C 0.001306 0.001307 0.000004 -0.000000 -0.000000 -0.000001
2 C -0.023508 0.000026 0.000791 -0.000008 -0.000000 0.000022
3 C 0.388990 0.001319 -0.027716 0.000733 0.000010 -0.003783
4 C -0.024527 -0.024070 0.428108 -0.022311 -0.003567 -0.025411
5 C 0.001312 0.388891 -0.023314 -0.003488 -0.000451 0.001045
6 H -0.003786 0.000002 -0.000014 0.000000 0.000000 -0.000002
7 H 0.535943 -0.000032 -0.003740 0.000030 0.000001 0.000944
8 H -0.000032 0.539747 -0.003005 -0.000490 0.000554 0.000020
9 C -0.003740 -0.003005 4.773288 0.553970 -0.023569 0.387655
10 C 0.000030 -0.000490 0.553970 4.804802 0.383784 -0.026935
11 H 0.000001 0.000554 -0.023569 0.383784 0.538469 0.001965
12 H 0.000944 0.000020 0.387655 -0.026935 0.001965 0.544865
13 H -0.000002 -0.000018 -0.023016 0.386697 -0.021153 -0.004989
14 C -0.000013 -0.000014 0.000000 0.000000 -0.000000 -0.000000
15 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000
16 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
17 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000000
18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
19 C 0.000033 -0.023651 0.000734 0.000008 -0.000013 -0.000017
20 H 0.000002 -0.003786 -0.000013 0.000000 0.000002 0.000000
13 14 15 16 17 18
1 C 0.000000 0.428108 -0.025411 -0.022311 -0.003567 0.001313
2 C 0.000000 -0.023314 0.001045 -0.003488 -0.000451 0.000014
3 C -0.000015 0.000734 -0.000017 0.000008 -0.000013 0.000000
4 C 0.001313 0.000004 -0.000001 -0.000000 -0.000000 0.000000
5 C 0.000014 0.000791 0.000022 -0.000008 -0.000000 0.000000
6 H -0.000000 -0.003005 0.000020 -0.000490 0.000554 -0.000018
7 H -0.000002 -0.000013 0.000000 0.000000 0.000002 -0.000000
8 H -0.000018 -0.000014 -0.000002 0.000000 0.000000 -0.000000
9 C -0.023016 0.000000 -0.000000 0.000000 -0.000000 -0.000000
10 C 0.386697 0.000000 0.000000 -0.000000 0.000000 0.000000
11 H -0.021153 -0.000000 -0.000000 0.000000 -0.000000 0.000000
12 H -0.004989 -0.000000 0.000000 0.000000 -0.000000 -0.000000
13 H 0.519466 -0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C -0.000000 4.773288 0.387655 0.553970 -0.023569 -0.023016
15 H -0.000000 0.387655 0.544865 -0.026935 0.001965 -0.004989
16 C 0.000000 0.553970 -0.026935 4.804802 0.383784 0.386697
17 H 0.000000 -0.023569 0.001965 0.383784 0.538469 -0.021153
18 H -0.000000 -0.023016 -0.004989 0.386697 -0.021153 0.519466
19 C 0.000000 -0.027716 -0.003783 0.000733 0.000010 -0.000015
20 H -0.000000 -0.003740 0.000944 0.000030 0.000001 -0.000002
19 20
1 C 0.466129 -0.024527
2 C -0.033075 0.001312
3 C -0.010554 0.000033
4 C -0.026367 0.001306
5 C 0.519267 -0.023508
6 H 0.001319 -0.000032
7 H 0.000033 0.000002
8 H -0.023651 -0.003786
9 C 0.000734 -0.000013
10 C 0.000008 0.000000
11 H -0.000013 0.000002
12 H -0.000017 0.000000
13 H 0.000000 -0.000000
14 C -0.027716 -0.003740
15 H -0.003783 0.000944
16 C 0.000733 0.000030
17 H 0.000010 0.000001
18 H -0.000015 -0.000002
19 C 4.786476 0.388990
20 H 0.388990 0.535943
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.207373 0.017565 -0.001770 -0.001181 -0.001767 -0.000158
2 C 0.017565 0.022683 -0.011975 -0.001767 -0.000516 0.000092
3 C -0.001770 -0.011975 0.017008 0.017218 0.000368 -0.000014
4 C -0.001181 -0.001767 0.017218 0.207373 0.017565 0.000002
5 C -0.001767 -0.000516 0.000368 0.017565 0.022683 -0.000001
6 H -0.000158 0.000092 -0.000014 0.000002 -0.000001 -0.001493
7 H 0.000003 -0.000013 0.000113 -0.000164 0.000004 0.000029
8 H 0.000002 -0.000001 0.000003 -0.000158 0.000092 0.000000
9 C 0.000006 0.000035 -0.000742 -0.020717 -0.000727 -0.000000
10 C 0.000000 0.000001 -0.000042 -0.003262 -0.000386 0.000000
11 H 0.000000 0.000000 -0.000000 0.000015 0.000046 -0.000000
12 H -0.000000 -0.000000 0.000031 -0.000144 0.000001 0.000000
13 H 0.000000 0.000000 -0.000000 0.000004 -0.000000 -0.000000
14 C -0.020717 -0.000727 0.000033 0.000006 0.000035 0.000021
15 H -0.000144 0.000001 -0.000000 -0.000000 -0.000000 -0.000000
16 C -0.003262 -0.000386 0.000004 0.000000 0.000001 -0.000007
17 H 0.000015 0.000046 -0.000001 0.000000 0.000000 0.000018
18 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000
19 C 0.017218 0.000368 -0.000501 -0.001770 -0.011975 0.000003
20 H -0.000164 0.000004 -0.000001 0.000003 -0.000013 -0.000000
7 8 9 10 11 12
1 C 0.000003 0.000002 0.000006 0.000000 0.000000 -0.000000
2 C -0.000013 -0.000001 0.000035 0.000001 0.000000 -0.000000
3 C 0.000113 0.000003 -0.000742 -0.000042 -0.000000 0.000031
4 C -0.000164 -0.000158 -0.020717 -0.003262 0.000015 -0.000144
5 C 0.000004 0.000092 -0.000727 -0.000386 0.000046 0.000001
6 H 0.000029 0.000000 -0.000000 0.000000 -0.000000 0.000000
7 H -0.001291 -0.000000 0.000031 -0.000000 -0.000000 -0.000001
8 H -0.000000 -0.001493 0.000021 -0.000007 0.000018 -0.000000
9 C 0.000031 0.000021 -0.058588 0.024055 -0.000125 0.000745
10 C -0.000000 -0.000007 0.024055 0.311117 -0.001597 -0.000333
11 H -0.000000 0.000018 -0.000125 -0.001597 -0.012741 0.000001
12 H -0.000001 -0.000000 0.000745 -0.000333 0.000001 0.001723
13 H 0.000000 0.000000 -0.000153 -0.001653 -0.000025 0.000052
14 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
17 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
18 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
19 C -0.000001 -0.000014 0.000033 0.000004 -0.000001 -0.000000
20 H 0.000000 0.000029 -0.000000 0.000000 -0.000000 0.000000
13 14 15 16 17 18
1 C 0.000000 -0.020717 -0.000144 -0.003262 0.000015 0.000004
2 C 0.000000 -0.000727 0.000001 -0.000386 0.000046 -0.000000
3 C -0.000000 0.000033 -0.000000 0.000004 -0.000001 0.000000
4 C 0.000004 0.000006 -0.000000 0.000000 0.000000 0.000000
5 C -0.000000 0.000035 -0.000000 0.000001 0.000000 0.000000
6 H -0.000000 0.000021 -0.000000 -0.000007 0.000018 0.000000
7 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
8 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
9 C -0.000153 -0.000000 0.000000 -0.000000 -0.000000 0.000000
10 C -0.001653 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 H -0.000025 -0.000000 -0.000000 0.000000 0.000000 -0.000000
12 H 0.000052 0.000000 -0.000000 0.000000 -0.000000 0.000000
13 H -0.013027 0.000000 0.000000 0.000000 -0.000000 -0.000000
14 C 0.000000 -0.058588 0.000745 0.024055 -0.000125 -0.000153
15 H 0.000000 0.000745 0.001723 -0.000333 0.000001 0.000052
16 C 0.000000 0.024055 -0.000333 0.311117 -0.001597 -0.001653
17 H -0.000000 -0.000125 0.000001 -0.001597 -0.012741 -0.000025
18 H -0.000000 -0.000153 0.000052 -0.001653 -0.000025 -0.013027
19 C 0.000000 -0.000742 0.000031 -0.000042 -0.000000 -0.000000
20 H -0.000000 0.000031 -0.000001 -0.000000 -0.000000 0.000000
19 20
1 C 0.017218 -0.000164
2 C 0.000368 0.000004
3 C -0.000501 -0.000001
4 C -0.001770 0.000003
5 C -0.011975 -0.000013
6 H 0.000003 -0.000000
7 H -0.000001 0.000000
8 H -0.000014 0.000029
9 C 0.000033 -0.000000
10 C 0.000004 0.000000
11 H -0.000001 -0.000000
12 H -0.000000 0.000000
13 H 0.000000 -0.000000
14 C -0.000742 0.000031
15 H 0.000031 -0.000001
16 C -0.000042 -0.000000
17 H -0.000000 -0.000000
18 H -0.000000 0.000000
19 C 0.017008 0.000113
20 H 0.000113 -0.001291
Mulliken charges and spin densities:
1 2
1 C 0.055742 0.213022
2 C -0.040812 0.025410
3 C -0.038510 0.019734
4 C 0.055742 0.213022
5 C -0.040812 0.025410
6 H 0.123201 -0.001508
7 H 0.127046 -0.001291
8 H 0.123201 -0.001508
9 C -0.040164 -0.056126
10 C -0.076792 0.327896
11 H 0.123966 -0.014409
12 H 0.124621 0.002075
13 H 0.141703 -0.014803
14 C -0.040164 -0.056126
15 H 0.124621 0.002075
16 C -0.076792 0.327896
17 H 0.123966 -0.014409
18 H 0.141703 -0.014803
19 C -0.038510 0.019734
20 H 0.127046 -0.001291
Sum of Mulliken charges = 1.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.055742 0.213022
2 C 0.082389 0.023902
3 C 0.088536 0.018444
4 C 0.055742 0.213022
5 C 0.082389 0.023902
9 C 0.084457 -0.054051
10 C 0.188876 0.298683
14 C 0.084457 -0.054051
16 C 0.188876 0.298683
19 C 0.088536 0.018444
N-N= 4.458993310947D+02 E-N=-1.761452626493D+03 KE= 3.748927231104D+02
Symmetry AG KE= 1.816316541936D+02
Symmetry BG KE= 6.418600276601D+00
Symmetry AU KE= 4.703229421556D+00
Symmetry BU KE= 1.821392392186D+02
Symmetry AG SP= 6.996985456309D-14
Symmetry BG SP= 1.000000000000D+00
Symmetry AU SP=-1.389296663823D-15
Symmetry BU SP= 5.739744617095D-14
Orbital energies and kinetic energies (alpha):
1 2
1 (BU)--O -10.253566 15.585117
2 (AG)--O -10.253517 15.586644
3 (BU)--O -10.219293 15.578496
4 (AG)--O -10.219255 15.577988
5 (BU)--O -10.217924 15.598267
6 (AG)--O -10.217828 15.601203
7 (BU)--O -10.217734 15.588078
8 (AG)--O -10.217723 15.590270
9 (BU)--O -10.215385 15.593703
10 (AG)--O -10.215384 15.593720
11 (AG)--O -1.020765 1.393976
12 (BU)--O -0.961926 1.471765
13 (AG)--O -0.921664 1.480542
14 (BU)--O -0.899045 1.524979
15 (BU)--O -0.876871 1.590697
16 (AG)--O -0.787251 1.374453
17 (AG)--O -0.759616 1.386276
18 (BU)--O -0.722747 1.364567
19 (AG)--O -0.703794 1.182005
20 (AG)--O -0.650313 1.055122
21 (BU)--O -0.635120 1.097420
22 (BU)--O -0.603744 1.300229
23 (BU)--O -0.596031 1.140368
24 (AG)--O -0.587920 1.130017
25 (BU)--O -0.568381 1.157499
26 (BU)--O -0.552430 1.312608
27 (AG)--O -0.537363 1.205316
28 (AU)--O -0.533634 1.065514
29 (BU)--O -0.501196 1.182420
30 (AG)--O -0.492966 1.372847
31 (AG)--O -0.482686 1.302807
32 (BG)--O -0.473667 1.184104
33 (AU)--O -0.417975 1.285200
34 (BG)--O -0.394198 1.322577
35 (BG)--O -0.369759 1.406444
36 (AU)--V -0.177496 1.702899
37 (AU)--V -0.111271 1.818284
38 (BG)--V -0.094444 1.834096
39 (AU)--V -0.029595 2.009314
40 (BG)--V 0.060206 2.209493
41 (AG)--V 0.139511 2.355747
42 (BU)--V 0.149074 2.170568
43 (BU)--V 0.179250 2.607367
44 (AG)--V 0.196609 2.218660
45 (AG)--V 0.215435 2.941447
46 (BU)--V 0.221027 2.755474
47 (AG)--V 0.239899 3.095259
48 (BU)--V 0.241559 2.262776
49 (BU)--V 0.262127 2.765029
50 (AG)--V 0.285275 2.796855
51 (AG)--V 0.320505 2.880051
52 (BU)--V 0.343759 2.847373
53 (AG)--V 0.379612 2.642509
54 (BU)--V 0.398968 3.209446
55 (BU)--V 0.425567 2.913181
56 (AG)--V 0.438147 2.927629
57 (AG)--V 0.477676 3.136312
58 (BU)--V 0.505987 3.401065
59 (AG)--V 0.568200 3.425078
60 (BU)--V 0.582030 3.463597
Orbital energies and kinetic energies (beta):
1 2
1 (BU)--O -10.250590 15.588146
2 (AG)--O -10.250545 15.589625
3 (BU)--O -10.218988 15.578685
4 (AG)--O -10.218954 15.577995
5 (BU)--O -10.218580 15.589819
6 (AG)--O -10.218579 15.589788
7 (BU)--O -10.217697 15.598994
8 (AG)--O -10.217591 15.604307
9 (AG)--O -10.210918 15.595938
10 (BU)--O -10.210918 15.595937
11 (AG)--O -1.014712 1.390742
12 (BU)--O -0.954491 1.464577
13 (AG)--O -0.913794 1.473510
14 (BU)--O -0.897400 1.525964
15 (BU)--O -0.864672 1.580174
16 (AG)--O -0.781937 1.354062
17 (AG)--O -0.755563 1.389330
18 (BU)--O -0.718835 1.348958
19 (AG)--O -0.700667 1.167086
20 (AG)--O -0.648113 1.058010
21 (BU)--O -0.633052 1.098241
22 (BU)--O -0.601003 1.297839
23 (BU)--O -0.593244 1.137028
24 (AG)--O -0.585022 1.131515
25 (BU)--O -0.567659 1.153547
26 (BU)--O -0.549490 1.317992
27 (AG)--O -0.535407 1.203276
28 (AU)--O -0.517363 1.063860
29 (BU)--O -0.499578 1.177127
30 (AG)--O -0.491468 1.371653
31 (AG)--O -0.481111 1.301631
32 (BG)--O -0.450852 1.182907
33 (BG)--O -0.391018 1.322569
34 (AU)--O -0.388817 1.288654
35 (BG)--V -0.300529 1.409922
36 (AU)--V -0.147048 1.701467
37 (AU)--V -0.103161 1.818362
38 (BG)--V -0.073720 1.830362
39 (AU)--V -0.008235 2.008867
40 (BG)--V 0.076388 2.210954
41 (AG)--V 0.141941 2.333360
42 (BU)--V 0.150964 2.144767
43 (BU)--V 0.181106 2.614876
44 (AG)--V 0.198119 2.203619
45 (AG)--V 0.221057 2.964156
46 (BU)--V 0.226382 2.781201
47 (BU)--V 0.242933 2.252941
48 (AG)--V 0.246583 3.134414
49 (BU)--V 0.269280 2.763175
50 (AG)--V 0.290462 2.778705
51 (AG)--V 0.324234 2.887523
52 (BU)--V 0.347230 2.852864
53 (AG)--V 0.381088 2.643933
54 (BU)--V 0.401112 3.209009
55 (BU)--V 0.429896 2.925396
56 (AG)--V 0.440712 2.933941
57 (AG)--V 0.481463 3.144025
58 (BU)--V 0.511389 3.414307
59 (AG)--V 0.571922 3.430587
60 (BU)--V 0.585194 3.470525
Total kinetic energy from orbitals= 3.748927231104D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.02543 28.58292 10.19910 9.53424
2 C(13) -0.00086 -0.96557 -0.34454 -0.32208
3 C(13) -0.00167 -1.87670 -0.66965 -0.62600
4 C(13) 0.02543 28.58292 10.19910 9.53424
5 C(13) -0.00086 -0.96557 -0.34454 -0.32208
6 H(1) -0.00060 -2.67092 -0.95305 -0.89092
7 H(1) -0.00052 -2.31387 -0.82564 -0.77182
8 H(1) -0.00060 -2.67092 -0.95305 -0.89092
9 C(13) -0.01557 -17.50623 -6.24666 -5.83945
10 C(13) 0.03910 43.96100 15.68638 14.66381
11 H(1) -0.00509 -22.73200 -8.11134 -7.58258
12 H(1) 0.00068 3.02033 1.07773 1.00747
13 H(1) -0.00523 -23.37366 -8.34030 -7.79661
14 C(13) -0.01557 -17.50623 -6.24666 -5.83945
15 H(1) 0.00068 3.02033 1.07773 1.00747
16 C(13) 0.03910 43.96100 15.68638 14.66381
17 H(1) -0.00509 -22.73200 -8.11134 -7.58258
18 H(1) -0.00523 -23.37366 -8.34030 -7.79661
19 C(13) -0.00167 -1.87670 -0.66965 -0.62600
20 H(1) -0.00052 -2.31387 -0.82564 -0.77182
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.113170 -0.110003 0.223173
2 Atom -0.012074 -0.017651 0.029725
3 Atom -0.011228 -0.012954 0.024182
4 Atom -0.113170 -0.110003 0.223173
5 Atom -0.012074 -0.017651 0.029725
6 Atom 0.005593 -0.000548 -0.005045
7 Atom 0.007327 -0.003300 -0.004027
8 Atom 0.005593 -0.000548 -0.005045
9 Atom 0.014973 0.030337 -0.045311
10 Atom -0.168917 -0.164922 0.333840
11 Atom 0.029776 -0.020792 -0.008984
12 Atom 0.002060 0.002403 -0.004463
13 Atom -0.019502 0.027797 -0.008295
14 Atom 0.014973 0.030337 -0.045311
15 Atom 0.002060 0.002403 -0.004463
16 Atom -0.168917 -0.164922 0.333840
17 Atom 0.029776 -0.020792 -0.008984
18 Atom -0.019502 0.027797 -0.008295
19 Atom -0.011228 -0.012954 0.024182
20 Atom 0.007327 -0.003300 -0.004027
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.002741 0.000000 0.000000
2 Atom -0.002518 -0.000000 -0.000000
3 Atom 0.005031 0.000000 -0.000000
4 Atom 0.002741 -0.000000 -0.000000
5 Atom -0.002518 -0.000000 -0.000000
6 Atom 0.002263 -0.000000 0.000000
7 Atom -0.000015 0.000000 -0.000000
8 Atom 0.002263 0.000000 -0.000000
9 Atom 0.012964 0.000000 -0.000000
10 Atom -0.001140 0.000000 0.000000
11 Atom -0.005533 -0.000000 -0.000000
12 Atom 0.003052 0.000000 -0.000000
13 Atom -0.016111 -0.000000 0.000000
14 Atom 0.012964 -0.000000 0.000000
15 Atom 0.003052 -0.000000 0.000000
16 Atom -0.001140 -0.000000 -0.000000
17 Atom -0.005533 -0.000000 0.000000
18 Atom -0.016111 0.000000 -0.000000
19 Atom 0.005031 0.000000 0.000000
20 Atom -0.000015 0.000000 -0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 0.0000
1 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.4999 0.8661 0.0000
Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.3590 0.9333 -0.0000
2 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.9333 -0.3590 0.0000
Bcc 0.0297 3.989 1.423 1.331 0.0000 0.0000 1.0000
Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 -0.0000
3 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7646 0.6445 -0.0000
Bcc 0.0242 3.245 1.158 1.082 0.0000 0.0000 1.0000
Baa -0.1148 -15.399 -5.495 -5.136 0.8661 -0.4999 0.0000
4 C(13) Bbb -0.1084 -14.549 -5.191 -4.853 0.4999 0.8661 0.0000
Bcc 0.2232 29.948 10.686 9.989 0.0000 0.0000 1.0000
Baa -0.0186 -2.499 -0.892 -0.833 0.3590 0.9333 -0.0000
5 C(13) Bbb -0.0111 -1.490 -0.532 -0.497 0.9333 -0.3590 0.0000
Bcc 0.0297 3.989 1.423 1.331 0.0000 0.0000 1.0000
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000
6 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3123 0.9500 -0.0000
Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3123 0.0000
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000
7 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 -0.0000
Bcc 0.0073 3.910 1.395 1.304 1.0000 -0.0014 0.0000
Baa -0.0050 -2.692 -0.961 -0.898 0.0000 0.0000 1.0000
8 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.3123 0.9500 0.0000
Bcc 0.0063 3.381 1.206 1.128 0.9500 0.3123 0.0000
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000
9 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000
Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 -0.0000
Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 -0.0000
10 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 -0.0000
Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 -0.0000
11 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000
Bcc 0.0304 16.207 5.783 5.406 0.9942 -0.1075 -0.0000
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000
12 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000
Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 -0.0000
Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 -0.0000
13 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000
Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 -0.0000
Baa -0.0453 -6.080 -2.170 -2.028 0.0000 0.0000 1.0000
14 C(13) Bbb 0.0076 1.018 0.363 0.340 0.8688 -0.4951 0.0000
Bcc 0.0377 5.062 1.806 1.689 0.4951 0.8688 -0.0000
Baa -0.0045 -2.381 -0.850 -0.794 0.0000 0.0000 1.0000
15 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.7266 -0.6870 0.0000
Bcc 0.0053 2.821 1.007 0.941 0.6870 0.7266 -0.0000
Baa -0.1692 -22.708 -8.103 -7.574 0.9665 0.2565 -0.0000
16 C(13) Bbb -0.1646 -22.090 -7.882 -7.369 -0.2565 0.9665 -0.0000
Bcc 0.3338 44.798 15.985 14.943 0.0000 0.0000 1.0000
Baa -0.0214 -11.413 -4.072 -3.807 0.1075 0.9942 0.0000
17 H(1) Bbb -0.0090 -4.793 -1.710 -1.599 0.0000 0.0000 1.0000
Bcc 0.0304 16.207 5.783 5.406 0.9942 -0.1075 0.0000
Baa -0.0245 -13.055 -4.658 -4.355 0.9556 0.2946 -0.0000
18 H(1) Bbb -0.0083 -4.426 -1.579 -1.476 0.0000 0.0000 1.0000
Bcc 0.0328 17.481 6.238 5.831 -0.2946 0.9556 -0.0000
Baa -0.0172 -2.307 -0.823 -0.770 -0.6445 0.7646 -0.0000
19 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7646 0.6445 0.0000
Bcc 0.0242 3.245 1.158 1.082 0.0000 0.0000 1.0000
Baa -0.0040 -2.149 -0.767 -0.717 0.0000 0.0000 1.0000
20 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.0014 1.0000 0.0000
Bcc 0.0073 3.910 1.395 1.304 1.0000 -0.0014 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 4 10:53:11 2018, MaxMem= 805306368 cpu: 1.6 elap: 0.3
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
Test job not archived.
1\1\GINC-QNODE4129\SP\UB3LYP\STO-3G\C10H10(1+,2)\ASR731\04-Apr-2018\0\
\#p ub3lyp/sto-3g pop=full iop(3/33=1,3/36=-1)\\Notitle\\1,2\C\C,1,1.4
2115359\C,2,1.4021734,1,120.85704891\C,3,1.42244766,2,121.35373441,1,0
.,0\C,4,1.42115359,3,117.78921668,2,0.,0\H,2,1.09761941,1,119.76455629
,5,180.,0\H,3,1.09866227,2,119.62884041,1,180.,0\H,5,1.09761941,4,119.
76455629,3,180.,0\C,4,1.49760663,3,119.17161712,2,180.,0\C,9,1.3442679
8,4,126.5934113,3,180.,0\H,10,1.09599008,9,122.64703396,4,0.,0\H,9,1.1
0040656,4,114.43382075,3,0.,0\H,10,1.09622825,9,121.22829314,4,180.,0\
C,1,1.49760663,2,123.0391662,3,180.,0\H,14,1.10040656,1,114.43382075,2
,180.,0\C,14,1.34426798,1,126.5934113,2,0.,0\H,16,1.09599008,14,122.64
703396,1,0.,0\H,16,1.09622825,14,121.22829314,1,180.,0\C,5,1.4021734,4
,120.85704891,3,0.,0\H,19,1.09866227,5,119.62884041,4,180.,0\\Version=
ES64L-G16RevA.03\State=2-BG\HF=-382.0813924\S2=0.777802\S2-1=0.\S2A=0.
750385\RMSD=7.968e-09\PG=C02H [SGH(C10H10)]\\@
IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT,
FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY.
-- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II
Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:53:11 2018.
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