[CP2K:8706] Libinit compilation
Reza
reza.... at gmail.com
Fri Feb 17 17:17:55 UTC 2017
Hi again,
I have set parameters to obtain the same total energy to the Gaussian, as
could as possible. the change of total energy in the last SCF converged in
Gaussian is about 5*10(-9) and for CP2K is 8*10(-9).
the grid of Gaussian is 75 for radial and 302 for angular point. Setting
lower or higher cutoff of grids in CP2K changes total energy in CP2K.
total energy of Gaussian is -9143.41735963 and for CP2K is -9142.9538484165.
About memory, you are right. I forgot to increase it in CP2K.
You can see the output of Gaussian as attached file.
On Friday, February 17, 2017 at 2:25:42 PM UTC+3:30, jgh wrote:
>
> Hi
>
> from your output one can see that your settings (no input to confirm)
> are far from optimal. I'm also sure you didn't use the same tight settings
> in your Gaussian calculations.
>
> three obvious points:
>
> - no screening of integrals (10^-16)
> - recalculation of almost all integrals (not enough memory allocated)
> - very tight SCF convergence and non-optimal OT settings (your BLYP
> calculation could converge 10 times faster)
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Institut für Chemie C FAX : ++41 44 635 6838
> Universität Zürich E-mail: hut... at chem.uzh.ch
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>>
> From: Reza
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 02/17/2017 10:48AM
> Subject: Re: [CP2K:8706] Libinit compilation
>
> Dear Juerg;
> Thank you for your answer. I calculated nearly the same job for Gaussian09
> and CP2K for C240 molecule (contains 240 carbon atom).
> For BLYP, wall clock times of Gaussian09 and CP2K are similar (about
> 20min), but for hybrid methods such as PBE0 and B3LYP, the wall clock times
> are very different. For Gaussian09, PBE0 time is about 40 min, and B3LYP is
> about 45 min, but for CP2K, PBE0 two cycles of SCF needs 96 min!!!!. It
> needs at least 10 cycles to SCF to be converged.
>
> Please see the attached files.
>
> I think this is because I didn't use parallel compiling for Libint
> (googling doesn't show any parallel compiling for Libint).
>
> Thanks again.
>
> On Friday, February 17, 2017 at 12:37:35 PM UTC+3:30, jgh wrote:Hi
>
>
>
> without more information I will have to guess:
>
>
>
> this is most likely NOT a libint problem. Doing a basic PBE0
>
> calculation will cost you about 10 times more than a PBE calculation.
>
> Now, if you didn't have enough memory (check the output) this will
>
> be even longer. The settings of the HFX part are also crucial for
> performance
>
> (screening).
>
>
>
> regards
>
>
>
> Juerg
>
> --------------------------------------------------------------
>
> Juerg Hutter Phone : ++41 44 635 4491
>
> Institut für Chemie C FAX : ++41 44 635 6838
>
> Universität Zürich E-mail: hut... at chem.uzh.ch
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
>
> From: Reza
>
> Sent by: cp... at googlegroups.com
>
> Date: 02/17/2017 07:44AM
>
> Subject: [CP2K:8704] Libinit compilation
>
>
>
> Dear Users,
>
> I have compile libint and linked it in cp2k ssmp and psmp versions. I used
> ifort, icc, icpc of intel.
>
> speed of GGA BLYP method for fullerene (C240 molecule in 30*30*30 box) is
> good, but when I use PBE0, a hybrid method, speed is very low.
>
> Is it possible to compile libint with mpicc? I think libint should be very
> fast for HFX, but my performance is very low.
>
> I used 6-31G** basis set for C atoms in C240.
>
>
>
>
>
>
>
>
>
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>
> [attachment "C240_6_31Gxx_SCF_Conv_blyp.inp" removed by Jürg
> Hutter/at/UZH]
> [attachment "C240_6_31Gxx_SCF_Conv_blyp_cpu40_psmp_mpirun_Good_Perf.out"
> removed by Jürg Hutter/at/UZH]
> [attachment "C240_6_31Gxx_2SCF_40cpu_ssmp_Bad_Perf.out" removed by Jürg
> Hutter/at/UZH]
>
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-------------- next part --------------
Entering Gaussian System, Link 0=/root/g09/g09
Input=Fullerene_C240_BLYP.gjf
Output=Fullerene_C240_BLYP.log
Initial command:
/root/g09/l1.exe "/root/runs/nwchem/Gau-13715.inp" -scrdir="/root/runs/nwchem/"
Entering Link 1 = /root/g09/l1.exe PID= 13716.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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 09, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevE.01 30-Nov-2015
14-Feb-2017
******************************************
%chk=./Fullerene_C240.chk
%mem=120GB
%nprocshared=40
Will use up to 40 processors via shared memory.
--------------
#p BLYP/6-31G*
--------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=402/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Feb 14 12:30:12 2017, MaxMem= 16106127360 cpu: 3.8
(Enter /root/g09/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 1 B4 2 A3 3 D2 0
C 1 B5 2 A4 3 D3 0
C 6 B6 1 A5 2 D4 0
C 7 B7 6 A6 1 D5 0
C 8 B8 7 A7 6 D6 0
C 6 B9 1 A8 2 D7 0
C 7 B10 6 A9 1 D8 0
C 11 B11 7 A10 6 D9 0
C 12 B12 11 A11 7 D10 0
C 13 B13 12 A12 11 D11 0
C 11 B14 7 A13 6 D12 0
C 12 B15 11 A14 7 D13 0
C 16 B16 12 A15 11 D14 0
C 17 B17 16 A16 12 D15 0
C 18 B18 17 A17 16 D16 0
C 16 B19 12 A18 11 D17 0
C 17 B20 16 A19 12 D18 0
C 21 B21 17 A20 16 D19 0
C 22 B22 21 A21 17 D20 0
C 23 B23 22 A22 21 D21 0
C 21 B24 17 A23 16 D22 0
C 9 B25 8 A24 7 D23 0
C 26 B26 9 A25 8 D24 0
C 27 B27 26 A26 9 D25 0
C 28 B28 27 A27 26 D26 0
C 26 B29 9 A28 8 D27 0
C 25 B30 21 A29 17 D28 0
C 31 B31 25 A30 21 D29 0
C 32 B32 31 A31 25 D30 0
C 33 B33 32 A32 31 D31 0
C 34 B34 33 A33 32 D32 0
C 16 B35 12 A34 11 D33 0
C 36 B36 16 A35 12 D34 0
C 37 B37 36 A36 16 D35 0
C 38 B38 37 A37 36 D36 0
C 36 B39 16 A38 12 D37 0
C 11 B40 7 A39 6 D38 0
C 41 B41 11 A40 7 D39 0
C 42 B42 41 A41 11 D40 0
C 43 B43 42 A42 41 D41 0
C 44 B44 43 A43 42 D42 0
C 6 B45 1 A44 2 D43 0
C 46 B46 6 A45 1 D44 0
C 47 B47 46 A46 6 D45 0
C 48 B48 47 A47 46 D46 0
C 49 B49 48 A48 47 D47 0
C 26 B50 9 A49 8 D48 0
C 51 B51 26 A50 9 D49 0
C 52 B52 51 A51 26 D50 0
C 53 B53 52 A52 51 D51 0
C 51 B54 26 A53 9 D52 0
C 21 B55 17 A54 16 D53 0
C 56 B56 21 A55 17 D54 0
C 57 B57 56 A56 21 D55 0
C 58 B58 57 A57 56 D56 0
C 59 B59 58 A58 57 D57 0
C 59 B60 58 A59 57 D58 0
C 61 B61 59 A60 58 D59 0
C 62 B62 61 A61 59 D60 0
C 63 B63 62 A62 61 D61 0
C 64 B64 63 A63 62 D62 0
C 61 B65 59 A64 58 D63 0
C 54 B66 53 A65 52 D64 0
C 67 B67 54 A66 53 D65 0
C 68 B68 67 A67 54 D66 0
C 69 B69 68 A68 67 D67 0
C 70 B70 69 A69 68 D68 0
C 67 B71 54 A70 53 D69 0
C 49 B72 48 A71 47 D70 0
C 73 B73 49 A72 48 D71 0
C 74 B74 73 A73 49 D72 0
C 75 B75 74 A74 73 D73 0
C 76 B76 75 A75 74 D74 0
C 73 B77 49 A76 48 D75 0
C 44 B78 43 A77 42 D76 0
C 79 B79 44 A78 43 D77 0
C 80 B80 79 A79 44 D78 0
C 81 B81 80 A80 79 D79 0
C 82 B82 81 A81 80 D80 0
C 79 B83 44 A82 43 D81 0
C 39 B84 38 A83 37 D82 0
C 85 B85 39 A84 38 D83 0
C 86 B86 85 A85 39 D84 0
C 87 B87 86 A86 85 D85 0
C 88 B88 87 A87 86 D86 0
C 85 B89 39 A88 38 D87 0
C 14 B90 13 A89 12 D88 0
C 91 B91 14 A90 13 D89 0
C 92 B92 91 A91 14 D90 0
C 93 B93 92 A92 91 D91 0
C 94 B94 93 A93 92 D92 0
C 91 B95 14 A94 13 D93 0
C 9 B96 8 A95 7 D94 0
C 97 B97 9 A96 8 D95 0
C 98 B98 97 A97 9 D96 0
C 99 B99 98 A98 97 D97 0
C 100 B100 99 A99 98 D98 0
C 97 B101 9 A100 8 D99 0
C 29 B102 28 A101 27 D100 0
C 103 B103 29 A102 28 D101 0
C 104 B104 103 A103 29 D102 0
C 105 B105 104 A104 103 D103 0
C 106 B106 105 A105 104 D104 0
C 103 B107 29 A106 28 D105 0
C 24 B108 23 A107 22 D106 0
C 109 B109 24 A108 23 D107 0
C 110 B110 109 A109 24 D108 0
C 111 B111 110 A110 109 D109 0
C 112 B112 111 A111 110 D110 0
C 109 B113 24 A112 23 D111 0
C 19 B114 18 A113 17 D112 0
C 115 B115 19 A114 18 D113 0
C 116 B116 115 A115 19 D114 0
C 117 B117 116 A116 115 D115 0
C 118 B118 117 A117 116 D116 0
C 115 B119 19 A118 18 D117 0
C 56 B120 21 A119 17 D118 0
C 121 B121 56 A120 21 D119 0
C 122 B122 121 A121 56 D120 0
C 123 B123 122 A122 121 D121 0
C 124 B124 123 A123 122 D122 0
C 121 B125 56 A124 21 D123 0
C 57 B126 56 A125 21 D124 0
C 127 B127 57 A126 56 D125 0
C 128 B128 127 A127 57 D126 0
C 129 B129 128 A128 127 D127 0
C 130 B130 129 A129 128 D128 0
C 127 B131 57 A130 56 D129 0
C 36 B132 16 A131 12 D130 0
C 133 B133 36 A132 16 D131 0
C 134 B134 133 A133 36 D132 0
C 135 B135 134 A134 133 D133 0
C 136 B136 135 A135 134 D134 0
C 133 B137 36 A136 16 D135 0
C 37 B138 36 A137 16 D136 0
C 139 B139 37 A138 36 D137 0
C 140 B140 139 A139 37 D138 0
C 141 B141 140 A140 139 D139 0
C 142 B142 141 A141 140 D140 0
C 139 B143 37 A142 36 D141 0
C 41 B144 11 A143 7 D142 0
C 145 B145 41 A144 11 D143 0
C 146 B146 145 A145 41 D144 0
C 147 B147 146 A146 145 D145 0
C 148 B148 147 A147 146 D146 0
C 145 B149 41 A148 11 D147 0
C 42 B150 41 A149 11 D148 0
C 151 B151 42 A150 41 D149 0
C 152 B152 151 A151 42 D150 0
C 153 B153 152 A152 151 D151 0
C 154 B154 153 A153 152 D152 0
C 151 B155 42 A154 41 D153 0
C 46 B156 6 A155 1 D154 0
C 157 B157 46 A156 6 D155 0
C 158 B158 157 A157 46 D156 0
C 159 B159 158 A158 157 D157 0
C 160 B160 159 A159 158 D158 0
C 157 B161 46 A160 6 D159 0
C 47 B162 46 A161 6 D160 0
C 163 B163 47 A162 46 D161 0
C 164 B164 163 A163 47 D162 0
C 165 B165 164 A164 163 D163 0
C 166 B166 165 A165 164 D164 0
C 163 B167 47 A166 46 D165 0
C 51 B168 26 A167 9 D166 0
C 169 B169 51 A168 26 D167 0
C 170 B170 169 A169 51 D168 0
C 171 B171 170 A170 169 D169 0
C 172 B172 171 A171 170 D170 0
C 169 B173 51 A172 26 D171 0
C 60 B174 59 A173 58 D172 0
C 175 B175 60 A174 59 D173 0
C 176 B176 175 A175 60 D174 0
C 177 B177 176 A176 175 D175 0
C 178 B178 177 A177 176 D176 0
C 175 B179 60 A178 59 D177 0
C 34 B180 33 A179 32 D178 0
C 53 B181 52 A180 51 D179 0
C 52 B182 51 A181 26 D180 0
C 59 B183 58 A182 57 D181 0
C 58 B184 57 A183 56 D182 0
C 35 B185 34 A184 33 D183 0
C 33 B186 32 A185 31 D184 0
C 48 B187 47 A186 46 D185 0
C 47 B188 46 A187 6 D186 0
C 54 B189 53 A188 52 D187 0
C 32 B190 31 A189 25 D188 0
C 43 B191 42 A190 41 D189 0
C 42 B192 41 A191 11 D190 0
C 49 B193 48 A192 47 D191 0
C 31 B194 25 A193 21 D192 0
C 38 B195 37 A194 36 D193 0
C 37 B196 36 A195 16 D194 0
C 44 B197 43 A196 42 D195 0
C 57 B198 56 A197 21 D196 0
C 39 B199 38 A198 37 D197 0
C 1 B200 2 A199 3 D198 0
C 8 B201 7 A200 6 D199 0
C 7 B202 6 A201 1 D200 0
C 14 B203 13 A202 12 D201 0
C 13 B204 12 A203 11 D202 0
C 2 B205 1 A204 201 D203 0
C 5 B206 1 A205 201 D204 0
C 28 B207 27 A206 26 D205 0
C 27 B208 26 A207 9 D206 0
C 9 B209 8 A208 7 D207 0
C 4 B210 3 A209 2 D208 0
C 23 B211 22 A210 21 D209 0
C 22 B212 21 A211 17 D210 0
C 29 B213 28 A212 27 D211 0
C 3 B214 2 A213 1 D212 0
C 18 B215 17 A214 16 D213 0
C 17 B216 16 A215 12 D214 0
C 24 B217 23 A216 22 D215 0
C 12 B218 11 A217 7 D216 0
C 19 B219 18 A218 17 D217 0
C 21 B220 17 A219 16 D218 0
C 56 B221 21 A220 17 D219 0
C 60 B222 59 A221 58 D220 0
C 30 B223 26 A222 9 D221 0
C 25 B224 21 A223 17 D222 0
C 40 B225 36 A224 16 D223 0
C 16 B226 12 A225 11 D224 0
C 36 B227 16 A226 12 D225 0
C 20 B228 16 A227 12 D226 0
C 45 B229 44 A228 43 D227 0
C 11 B230 7 A229 6 D228 0
C 41 B231 11 A230 7 D229 0
C 15 B232 11 A231 7 D230 0
C 50 B233 49 A232 48 D231 0
C 6 B234 1 A233 201 D232 0
C 46 B235 6 A234 1 D233 0
C 10 B236 6 A235 1 D234 0
C 55 B237 51 A236 26 D235 0
C 26 B238 9 A237 8 D236 0
C 51 B239 26 A238 9 D237 0
Variables:
B1 1.38793
B2 1.38819
B3 1.38847
B4 1.38797
B5 7.2813
B6 1.38844
B7 1.38802
B8 1.38906
B9 1.38803
B10 7.28028
B11 1.38815
B12 1.38868
B13 1.38764
B14 1.38771
B15 7.28118
B16 1.3882
B17 1.38869
B18 1.38802
B19 1.38797
B20 7.28088
B21 1.38835
B22 1.38855
B23 1.38825
B24 1.3884
B25 6.15644
B26 1.38775
B27 1.38835
B28 1.38823
B29 1.38819
B30 10.89161
B31 1.38784
B32 1.38841
B33 1.38847
B34 1.38819
B35 5.34289
B36 1.38818
B37 1.38906
B38 1.38802
B39 1.38803
B40 5.34347
B41 1.38842
B42 1.38823
B43 1.38835
B44 1.38775
B45 5.34374
B46 1.38869
B47 1.38868
B48 1.38873
B49 1.38776
B50 5.34427
B51 1.3883
B52 1.38802
B53 1.38869
B54 1.38797
B55 5.34273
B56 1.38873
B57 1.38764
B58 1.38868
B59 1.38815
B60 2.36834
B61 1.4498
B62 1.4196
B63 1.44931
B64 1.42012
B65 1.41973
B66 2.36942
B67 1.44981
B68 1.41879
B69 1.44933
B70 1.42013
B71 1.41953
B72 2.36904
B73 1.44975
B74 1.42013
B75 1.44952
B76 1.41966
B77 1.41986
B78 2.36962
B79 1.45007
B80 1.41966
B81 1.44976
B82 1.41952
B83 1.41864
B84 2.3691
B85 1.44928
B86 1.41952
B87 1.44988
B88 1.41825
B89 1.41907
B90 2.3688
B91 1.45
B92 1.41825
B93 1.44988
B94 1.41952
B95 1.41953
B96 2.36951
B97 1.44993
B98 1.41952
B99 1.44976
B100 1.41966
B101 1.41864
B102 2.36822
B103 1.44892
B104 1.41966
B105 1.44952
B106 1.42004
B107 1.41986
B108 2.36819
B109 1.44882
B110 1.42013
B111 1.44933
B112 1.41879
B113 1.41953
B114 2.36922
B115 1.45007
B116 1.42012
B117 1.44931
B118 1.41905
B119 1.41875
B120 2.36883
B121 1.44892
B122 1.41951
B123 1.44925
B124 1.41916
B125 1.41983
B126 2.36973
B127 1.45012
B128 1.41884
B129 1.44948
B130 1.4201
B131 1.41922
B132 2.36867
B133 1.44895
B134 1.41874
B135 1.45003
B136 1.41953
B137 1.42
B138 2.36889
B139 1.4501
B140 1.41911
B141 1.44976
B142 1.41852
B143 1.41953
B144 2.36895
B145 1.44931
B146 1.419
B147 1.44903
B148 1.41973
B149 1.42009
B150 2.36889
B151 1.44925
B152 1.41951
B153 1.44952
B154 1.41981
B155 1.41916
B156 2.36923
B157 1.44901
B158 1.41884
B159 1.45012
B160 1.41922
B161 1.41958
B162 2.3688
B163 1.44998
B164 1.41959
B165 1.44895
B166 1.42
B167 1.41953
B168 2.36958
B169 1.44976
B170 1.41911
B171 1.4501
B172 1.41953
B173 1.41852
B174 2.36895
B175 1.44934
B176 1.41973
B177 1.44903
B178 1.41976
B179 1.42009
B180 1.38394
B181 1.38447
B182 1.38496
B183 1.38456
B184 1.38458
B185 1.3851
B186 1.38432
B187 1.38394
B188 1.38447
B189 1.38402
B190 1.38517
B191 1.38456
B192 1.38446
B193 1.38441
B194 1.38389
B195 1.38456
B196 1.38439
B197 1.38509
B198 1.38504
B199 1.38342
B200 1.38441
B201 1.38456
B202 1.38342
B203 1.38504
B204 1.38458
B205 1.3851
B206 1.38517
B207 1.38456
B208 1.38509
B209 1.38439
B210 1.38432
B211 1.38468
B212 1.38441
B213 1.38446
B214 1.3844
B215 1.38447
B216 1.38402
B217 1.38447
B218 1.38456
B219 1.38496
B220 1.3842
B221 1.38412
B222 1.38515
B223 1.3841
B224 1.38395
B225 1.38504
B226 1.38434
B227 1.38436
B228 1.38486
B229 1.38474
B230 1.38515
B231 1.3841
B232 1.3845
B233 1.38407
B234 1.38504
B235 1.38395
B236 1.38436
B237 1.38434
B238 1.38474
B239 1.38486
A1 108.02584
A2 107.98576
A3 107.99195
A4 111.52024
A5 32.51523
A6 107.9656
A7 108.00842
A8 84.54917
A9 111.55949
A10 84.55664
A11 107.95997
A12 108.0145
A13 32.51164
A14 111.55453
A15 84.52258
A16 108.00454
A17 107.9928
A18 32.51063
A19 111.52924
A20 84.56351
A21 107.99152
A22 108.00421
A23 32.51836
A24 128.03931
A25 48.7161
A26 107.98869
A27 108.01872
A28 140.51926
A29 89.98341
A30 120.02223
A31 108.03714
A32 107.97767
A33 107.98576
A34 118.44305
A35 120.01304
A36 107.99258
A37 108.00842
A38 120.0307
A39 118.4518
A40 120.00088
A41 107.97128
A42 108.01872
A43 107.98869
A44 118.44878
A45 120.02457
A46 108.01834
A47 107.96957
A48 108.04253
A49 71.25269
A50 119.97921
A51 107.98804
A52 107.9928
A53 119.98763
A54 118.45624
A55 120.0301
A56 108.03488
A57 108.0145
A58 107.95997
A59 90.73355
A60 89.2874
A61 120.00144
A62 120.0074
A63 120.02539
A64 145.89937
A65 90.7507
A66 89.26654
A67 120.02287
A68 120.00358
A69 119.98306
A70 145.92506
A71 90.6955
A72 89.24809
A73 119.97415
A74 119.99328
A75 120.00508
A76 145.90298
A77 90.73964
A78 89.24483
A79 119.99857
A80 119.99384
A81 120.00333
A82 145.91624
A83 90.74737
A84 89.23262
A85 119.98424
A86 119.97373
A87 120.02285
A88 145.90342
A89 90.75299
A90 89.27238
A91 120.0194
A92 120.02285
A93 119.97373
A94 145.8888
A95 90.73445
A96 89.23616
A97 119.97453
A98 120.00333
A99 119.99384
A100 145.9111
A101 90.75604
A102 89.28512
A103 120.0189
A104 120.00508
A105 119.96734
A106 145.91363
A107 90.77135
A108 89.25377
A109 120.006
A110 119.98306
A111 120.00358
A112 145.90241
A113 90.7395
A114 89.23525
A115 119.95645
A116 120.02539
A117 119.9745
A118 145.91903
A119 34.11433
A120 89.28612
A121 119.9991
A122 119.99827
A123 120.01731
A124 145.87523
A125 90.69451
A126 89.25373
A127 119.96929
A128 120.05006
A129 119.95698
A130 145.92478
A131 34.10742
A132 89.28499
A133 120.03085
A134 120.02109
A135 119.95501
A136 145.89352
A137 90.75243
A138 89.25359
A139 119.99089
A140 120.01155
A141 120.00144
A142 145.93384
A143 34.10275
A144 89.30094
A145 120.0119
A146 120.03041
A147 119.97521
A148 145.88287
A149 90.72603
A150 89.26883
A151 119.99827
A152 120.01199
A153 119.96926
A154 145.88012
A155 34.10988
A156 89.28761
A157 120.01566
A158 119.96929
A159 120.01654
A160 145.87294
A161 90.70361
A162 89.26486
A163 119.96539
A164 120.04864
A165 119.97743
A166 145.90634
A167 34.07033
A168 89.23887
A169 120.01155
A170 119.99089
A171 119.99425
A172 145.92921
A173 90.70439
A174 89.27927
A175 120.02347
A176 119.97521
A177 120.04101
A178 145.922
A179 124.23811
A180 124.24995
A181 124.22314
A182 124.20989
A183 124.24093
A184 124.19732
A185 124.23705
A186 124.18318
A187 124.16677
A188 124.20463
A189 124.22029
A190 124.19316
A191 124.18326
A192 124.1621
A193 49.10855
A194 124.21372
A195 124.21906
A196 124.18643
A197 124.14489
A198 124.23307
A199 124.19712
A200 124.21282
A201 124.23969
A202 124.24864
A203 124.19755
A204 124.22511
A205 124.25036
A206 124.22831
A207 124.26033
A208 124.1968
A209 124.18921
A210 124.23832
A211 124.23417
A212 124.26722
A213 124.25837
A214 124.18033
A215 124.23563
A216 124.26968
A217 124.26741
A218 124.21086
A219 130.68738
A220 14.79761
A221 124.17703
A222 124.1957
A223 124.19694
A224 124.17592
A225 130.622
A226 14.79105
A227 124.20967
A228 124.16737
A229 130.68448
A230 14.80746
A231 124.25799
A232 124.26399
A233 130.64406
A234 14.80458
A235 124.21814
A236 124.20471
A237 77.00523
A238 14.78794
D1 0.00713
D2 0.02535
D3 135.81462
D4 67.55728
D5 45.83728
D6 -0.01002
D7 -155.65063
D8 -90.00551
D9 155.68032
D10 22.79995
D11 0.01707
D12 -67.56507
D13 -113.01836
D14 155.67435
D15 22.81802
D16 -0.00808
D17 -67.64925
D18 -113.02531
D19 155.73456
D20 22.81382
D21 -0.01069
D22 -67.61055
D23 -133.08874
D24 -47.17029
D25 142.6373
D26 -0.0144
D27 18.09623
D28 75.82277
D29 -110.88892
D30 100.81127
D31 -0.01415
D32 0.03688
D33 34.39262
D34 -37.40441
D35 142.61155
D36 0.02634
D37 100.81208
D38 34.40556
D39 -37.38199
D40 142.6151
D41 0.00699
D42 0.0144
D43 -34.38556
D44 -100.80288
D45 142.60763
D46 0.02497
D47 -0.03267
D48 132.82417
D49 -138.207
D50 142.6216
D51 -0.00622
D52 -0.0049
D53 34.41653
D54 -37.33612
D55 142.57691
D56 0.01298
D57 -0.01707
D58 -161.04449
D59 -0.02058
D60 161.55978
D61 0.08852
D62 -0.0775
D63 150.83644
D64 -161.02871
D65 0.00595
D66 161.60102
D67 -0.04192
D68 0.06359
D69 150.80814
D70 -161.02147
D71 0.
D72 161.60692
D73 0.0399
D74 -0.06128
D75 150.79212
D76 -161.03212
D77 0.02138
D78 161.6251
D79 -0.03707
D80 -0.00668
D81 150.76312
D82 -161.03498
D83 0.00742
D84 161.62596
D85 -0.0373
D86 0.03576
D87 150.85418
D88 -161.0337
D89 -0.00727
D90 161.59303
D91 0.0116
D92 -0.03576
D93 150.72923
D94 -160.99695
D95 -0.02484
D96 161.64347
D97 -0.0281
D98 0.00668
D99 150.86193
D100 -161.00695
D101 -0.03745
D102 161.61353
D103 -0.02136
D104 0.0967
D105 150.85844
D106 -160.9895
D107 0.04092
D108 161.60144
D109 0.03669
D110 -0.06359
D111 150.84226
D112 -161.0018
D113 -0.01971
D114 161.62027
D115 -0.04089
D116 0.06972
D117 150.77936
D118 135.07229
D119 -150.82468
D120 161.56638
D121 0.05552
D122 -0.05754
D123 0.01003
D124 -18.40871
D125 0.
D126 161.61473
D127 0.00307
D128 0.03657
D129 150.88597
D130 135.07149
D131 -150.79527
D132 161.6273
D133 -0.03977
D134 0.02124
D135 -0.01863
D136 -18.36871
D137 -0.04118
D138 161.58235
D139 0.03684
D140 -0.02712
D141 150.79994
D142 135.07094
D143 -150.83472
D144 161.56124
D145 0.04673
D146 -0.03199
D147 0.
D148 -18.3958
D149 0.00653
D150 161.64527
D151 -0.0888
D152 0.09679
D153 150.82584
D154 71.61906
D155 -150.83039
D156 161.59821
D157 -0.01034
D158 0.03631
D159 0.05169
D160 -18.41307
D161 0.01566
D162 161.59746
D163 0.01414
D164 -0.03778
D165 150.81446
D166 34.25615
D167 -150.82578
D168 161.635
D169 -0.03684
D170 0.04919
D171 -0.01828
D172 -161.01978
D173 0.01893
D174 161.61966
D175 -0.01262
D176 0.00405
D177 150.82745
D178 -159.38372
D179 -159.35449
D180 -16.73135
D181 -159.4242
D182 -159.42284
D183 -159.43777
D184 -159.31156
D185 -159.37975
D186 -16.77711
D187 -159.41439
D188 -58.56175
D189 -159.40191
D190 -16.75045
D191 -159.37279
D192 138.01556
D193 -159.36368
D194 -16.70104
D195 -159.38781
D196 -16.80609
D197 -159.39339
D198 159.34457
D199 -159.40027
D200 -113.56444
D201 -159.36944
D202 -159.42981
D203 -0.07898
D204 0.04218
D205 -159.41432
D206 -16.74601
D207 -159.34465
D208 -159.34658
D209 -159.29486
D210 -136.52862
D211 -159.35102
D212 -159.41066
D213 -159.37418
D214 -136.59654
D215 -159.36086
D216 -136.59246
D217 -159.34987
D218 24.20948
D219 -148.26356
D220 -159.42177
D221 113.52828
D222 113.49905
D223 16.73529
D224 24.19282
D225 -148.39403
D226 113.47353
D227 -159.37488
D228 24.21011
D229 -148.4002
D230 113.58081
D231 -159.38571
D232 -150.75377
D233 148.2491
D234 136.60082
D235 16.74869
D236 146.98464
D237 110.92277
NAtoms= 240 NQM= 240 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 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 31 32 33 34 35 36 37 38 39 40
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 41 42 43 44 45 46 47 48 49 50
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 51 52 53 54 55 56 57 58 59 60
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 61 62 63 64 65 66 67 68 69 70
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 71 72 73 74 75 76 77 78 79 80
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 81 82 83 84 85 86 87 88 89 90
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 91 92 93 94 95 96 97 98 99 100
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 101 102 103 104 105 106 107 108 109 110
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 111 112 113 114 115 116 117 118 119 120
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 121 122 123 124 125 126 127 128 129 130
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 131 132 133 134 135 136 137 138 139 140
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 141 142 143 144 145 146 147 148 149 150
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 151 152 153 154 155 156 157 158 159 160
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 161 162 163 164 165 166 167 168 169 170
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 171 172 173 174 175 176 177 178 179 180
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 181 182 183 184 185 186 187 188 189 190
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 191 192 193 194 195 196 197 198 199 200
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 201 202 203 204 205 206 207 208 209 210
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 211 212 213 214 215 216 217 218 219 220
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 221 222 223 224 225 226 227 228 229 230
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Atom 231 232 233 234 235 236 237 238 239 240
IAtWgt= 12 12 12 12 12 12 12 12 12 12
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000
NucSpn= 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000
Leave Link 101 at Tue Feb 14 12:30:13 2017, MaxMem= 16106127360 cpu: 37.8
(Enter /root/g09/l202.exe)
Stoichiometry C240
Framework group C1[X(C240)]
Deg. of freedom 714
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.374436 -6.118982 1.212478
2 6 0 3.478957 -6.177200 -0.170289
3 6 0 4.563672 -5.399639 -0.552209
4 6 0 5.129995 -4.860657 0.595231
5 6 0 4.394205 -5.304925 1.685611
6 6 0 -3.526935 -5.172244 3.331934
7 6 0 -2.587649 -6.006636 2.740933
8 6 0 -1.441520 -5.983133 3.523510
9 6 0 -1.672623 -5.133863 4.598138
10 6 0 -2.961531 -4.632320 4.478857
11 6 0 -2.284596 -5.013255 -4.464887
12 6 0 -0.995293 -5.513919 -4.346642
13 6 0 -0.933879 -6.267976 -3.182145
14 6 0 -2.184529 -6.233263 -2.581954
15 6 0 -3.019643 -5.456866 -3.374632
16 6 0 3.996647 -0.428820 -5.842623
17 6 0 4.831190 -1.204496 -5.049552
18 6 0 4.326851 -2.498256 -5.032889
19 6 0 3.180722 -2.521760 -5.815466
20 6 0 2.976878 -1.242878 -6.315756
21 6 0 6.635211 2.245294 1.103148
22 6 0 6.840148 0.966847 1.604224
23 6 0 7.071599 0.117356 0.530507
24 6 0 7.009442 0.870756 -0.633865
25 6 0 6.740303 2.186356 -0.280013
26 6 0 1.986078 -0.685970 6.773434
27 6 0 2.254298 -2.000627 6.419065
28 6 0 3.505518 -2.036061 5.818481
29 6 0 4.010428 -0.743023 5.801424
30 6 0 3.070793 0.091591 6.391514
31 6 0 -3.373906 6.118248 -1.212859
32 6 0 -4.394246 5.304911 -1.685599
33 6 0 -5.130036 4.860643 -0.595218
34 6 0 -4.563712 5.399625 0.552222
35 6 0 -3.478998 6.177186 0.170302
36 6 0 2.961490 4.632307 -4.478844
37 6 0 1.672582 5.133849 -4.598125
38 6 0 1.441479 5.983119 -3.523497
39 6 0 2.587608 6.006623 -2.740920
40 6 0 3.526894 5.172230 -3.331921
41 6 0 -3.070834 -0.091605 -6.391501
42 6 0 -4.010469 0.743009 -5.801411
43 6 0 -3.505559 2.036048 -5.818468
44 6 0 -2.254339 2.000614 -6.419052
45 6 0 -1.986119 0.685956 -6.773421
46 6 0 -6.740344 -2.186369 0.280026
47 6 0 -7.009483 -0.870769 0.633877
48 6 0 -7.070897 -0.116712 -0.530619
49 6 0 -6.840189 -0.966861 -1.604212
50 6 0 -6.635601 -2.245086 -1.104046
51 6 0 -2.976919 1.242864 6.315769
52 6 0 -3.180763 2.521746 5.815479
53 6 0 -4.326892 2.498242 5.032902
54 6 0 -4.831231 1.204483 5.049565
55 6 0 -3.996688 0.428807 5.842636
56 6 0 3.020345 5.457509 3.374520
57 6 0 2.184488 6.233249 2.581967
58 6 0 0.933838 6.267963 3.182158
59 6 0 0.995252 5.513905 4.346654
60 6 0 2.284555 5.013241 4.464900
61 6 0 -1.365236 5.325031 4.384997
62 6 0 -1.429912 6.112677 3.169529
63 6 0 -2.602133 6.087931 2.369185
64 6 0 -3.735076 5.276831 2.767993
65 6 0 -3.672601 4.505212 3.958555
66 6 0 -2.474809 4.530044 4.775486
67 6 0 -6.097891 1.639763 3.095016
68 6 0 -5.571469 2.990504 3.077174
69 6 0 -5.634340 3.761245 1.887647
70 6 0 -6.224123 3.198086 0.689501
71 6 0 -6.740247 1.875178 0.706878
72 6 0 -6.676490 1.088474 1.921830
73 6 0 -6.304521 0.879574 -2.988439
74 6 0 -6.545685 1.765952 -1.866855
75 6 0 -6.029529 3.088847 -1.884237
76 6 0 -5.262656 3.552541 -3.023541
77 6 0 -5.026462 2.683920 -4.121333
78 6 0 -5.552147 1.333856 -4.103592
79 6 0 -1.700068 4.094739 -5.458581
80 6 0 -3.006799 4.131148 -4.831024
81 6 0 -3.243049 4.999774 -3.733247
82 6 0 -2.177539 5.849746 -3.239237
83 6 0 -0.898104 5.813353 -3.853049
84 6 0 -0.657626 4.926314 -4.974492
85 6 0 1.351382 6.842016 -0.900679
86 6 0 0.154904 6.817120 -1.718127
87 6 0 -1.124531 6.853513 -1.104315
88 6 0 -1.233471 6.914754 0.340172
89 6 0 -0.062342 6.939065 1.139730
90 6 0 1.244738 6.902434 0.513083
91 6 0 -1.244779 -6.902447 -0.513071
92 6 0 0.062301 -6.939078 -1.139717
93 6 0 1.233430 -6.914768 -0.340160
94 6 0 1.124490 -6.853527 1.104328
95 6 0 -0.154945 -6.817134 1.718140
96 6 0 -1.351994 -6.841309 0.901085
97 6 0 0.657585 -4.926328 4.974504
98 6 0 0.898063 -5.813367 3.853062
99 6 0 2.177498 -5.849760 3.239250
100 6 0 3.243008 -4.999787 3.733260
101 6 0 3.006758 -4.131162 4.831036
102 6 0 1.700027 -4.094752 5.458593
103 6 0 5.552106 -1.333870 4.103605
104 6 0 5.026428 -2.683954 4.121321
105 6 0 5.262678 -3.552580 3.023545
106 6 0 6.029578 -3.088877 1.884261
107 6 0 6.546050 -1.766191 1.867795
108 6 0 6.304480 -0.879588 2.988451
109 6 0 6.676449 -1.088488 -1.921817
110 6 0 6.740206 -1.875192 -0.706866
111 6 0 6.224082 -3.198099 -0.689489
112 6 0 5.634299 -3.761259 -1.887634
113 6 0 5.571429 -2.990518 -3.077162
114 6 0 6.097850 -1.639776 -3.095003
115 6 0 2.474768 -4.530057 -4.775473
116 6 0 3.672560 -4.505226 -3.958543
117 6 0 3.735035 -5.276845 -2.767980
118 6 0 2.602092 -6.087945 -2.369173
119 6 0 1.430615 -6.112034 -3.169641
120 6 0 1.365939 -5.324388 -4.385109
121 6 0 4.630057 3.756218 3.729209
122 6 0 3.862810 3.292737 4.867582
123 6 0 4.071130 1.985006 5.378906
124 6 0 5.052091 1.113944 4.763035
125 6 0 5.803722 1.567569 3.648006
126 6 0 5.590752 2.902769 3.125380
127 6 0 3.643844 5.968829 0.733730
128 6 0 4.515833 5.158954 1.562328
129 6 0 5.475930 4.306210 0.958874
130 6 0 5.585794 4.244062 -0.485098
131 6 0 4.732170 5.038023 -1.296048
132 6 0 3.751231 5.909068 -0.680157
133 6 0 4.571164 2.894677 -4.492032
134 6 0 5.161517 3.457116 -3.294280
135 6 0 6.014997 2.664806 -2.483954
136 6 0 6.296492 1.291168 -2.853358
137 6 0 5.717893 0.739880 -4.026544
138 6 0 4.846220 1.549480 -4.854250
139 6 0 1.090645 3.373703 -6.072875
140 6 0 2.437302 2.850259 -5.949180
141 6 0 2.711787 1.505783 -6.311004
142 6 0 1.646277 0.655810 -6.805014
143 6 0 0.328955 1.167832 -6.926243
144 6 0 0.047460 2.541470 -6.556839
145 6 0 -1.742582 -2.050323 -6.496799
146 6 0 -0.609639 -1.239224 -6.895607
147 6 0 0.708032 -1.751467 -6.773466
148 6 0 0.921745 -3.086011 -6.250964
149 6 0 -0.187828 -3.880998 -5.860476
150 6 0 -1.533909 -3.358272 -5.984560
151 6 0 -5.052132 -1.113957 -4.763023
152 6 0 -4.071171 -1.985020 -5.378893
153 6 0 -3.862850 -3.292750 -4.867569
154 6 0 -4.629750 -3.756453 -3.728286
155 6 0 -5.590793 -2.902783 -3.125367
156 6 0 -5.803763 -1.567582 -3.647994
157 6 0 -5.585318 -4.244831 0.484679
158 6 0 -5.476030 -4.306293 -0.958897
159 6 0 -4.515906 -5.159021 -1.562333
160 6 0 -3.643885 -5.968843 -0.733717
161 6 0 -3.751272 -5.909082 0.680170
162 6 0 -4.732233 -5.038019 1.296041
163 6 0 -6.296533 -1.291181 2.853371
164 6 0 -6.015387 -2.664598 2.483056
165 6 0 -5.161558 -3.457129 3.294292
166 6 0 -4.571205 -2.894691 4.492044
167 6 0 -4.846261 -1.549493 4.854262
168 6 0 -5.717934 -0.739893 4.026556
169 6 0 -1.646318 -0.655824 6.805027
170 6 0 -2.711828 -1.505796 6.311017
171 6 0 -2.437343 -2.850273 5.949192
172 6 0 -1.090686 -3.373717 6.072887
173 6 0 -0.047501 -2.541484 6.556852
174 6 0 -0.328996 -1.167846 6.926256
175 6 0 1.533872 3.358261 5.984577
176 6 0 0.187787 3.880985 5.860489
177 6 0 -0.921786 3.085997 6.250977
178 6 0 -0.708073 1.751454 6.773479
179 6 0 0.610169 1.238489 6.895226
180 6 0 1.742541 2.050310 6.496812
181 6 0 -4.743357 4.885609 1.824544
182 6 0 -4.625574 3.437010 4.060143
183 6 0 -2.192799 3.487693 5.720644
184 6 0 -0.109934 4.980802 4.988027
185 6 0 -0.240418 6.580477 2.518435
186 6 0 -2.441809 6.535310 1.015578
187 6 0 -5.943791 3.740846 -0.608874
188 6 0 -6.912761 1.257397 -0.576410
189 6 0 -6.782278 -0.342278 1.893181
190 6 0 -5.695352 0.693950 4.096586
191 6 0 -4.384594 4.682940 -2.923235
192 6 0 -3.940943 3.052432 -4.985156
193 6 0 -5.010894 0.307994 -4.948983
194 6 0 -6.422772 -0.544290 -2.854723
195 6 0 -2.219764 6.410212 -1.918450
196 6 0 0.182957 6.342542 -3.071892
197 6 0 0.672947 4.540855 -5.350204
198 6 0 -1.286123 2.978017 -6.258683
199 6 0 2.414625 6.505563 1.243604
200 6 0 2.615211 6.392069 -1.412570
201 6 0 2.219723 -6.410226 1.918462
202 6 0 -0.182998 -6.342556 3.071904
203 6 0 -2.615252 -6.392083 1.412583
204 6 0 -2.414666 -6.505577 -1.243591
205 6 0 0.240377 -6.580491 -2.518423
206 6 0 2.441768 -6.535324 -1.015566
207 6 0 4.384554 -4.682954 2.923248
208 6 0 3.940903 -3.052446 4.985169
209 6 0 1.286082 -2.978031 6.258696
210 6 0 -0.672988 -4.540869 5.350217
211 6 0 5.943750 -3.740860 0.608887
212 6 0 6.912721 -1.257411 0.576423
213 6 0 6.422731 0.544276 2.854735
214 6 0 5.010853 -0.308008 4.948996
215 6 0 4.744060 -4.884965 -1.824656
216 6 0 4.625533 -3.437024 -4.060130
217 6 0 5.695311 -0.693964 -4.096573
218 6 0 6.782237 0.342265 -1.893168
219 6 0 0.109893 -4.980815 -4.988014
220 6 0 2.192758 -3.487707 -5.720632
221 6 0 5.989991 3.257261 1.792796
222 6 0 4.185608 4.860205 2.925996
223 6 0 2.625668 3.917455 5.240482
224 6 0 3.017429 1.461570 6.201667
225 6 0 6.212036 3.132163 -1.141232
226 6 0 4.608240 4.621613 -2.664206
227 6 0 3.923756 0.952115 -5.778571
228 6 0 3.408550 3.477508 -5.097749
229 6 0 1.760018 -0.774722 -6.782571
230 6 0 -0.715922 0.188118 -7.010620
231 6 0 -2.625709 -3.917468 -5.240469
232 6 0 -3.017470 -1.461583 -6.201655
233 6 0 -4.185649 -4.860219 -2.925983
234 6 0 -5.990032 -3.257275 -1.792784
235 6 0 -4.608281 -4.621627 2.664219
236 6 0 -6.212077 -3.132177 1.141244
237 6 0 -3.408590 -3.477521 5.097762
238 6 0 -3.923797 -0.952129 5.778584
239 6 0 0.715881 -0.188132 7.010633
240 6 0 -1.760059 0.774708 6.782583
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0052937 0.0052937 0.0052937
Leave Link 202 at Tue Feb 14 12:30:13 2017, MaxMem= 16106127360 cpu: 1.4
(Enter /root/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 3600 symmetry adapted cartesian basis functions of A symmetry.
There are 3600 symmetry adapted basis functions of A symmetry.
3600 basis functions, 6720 primitive gaussians, 3600 cartesian basis functions
720 alpha electrons 720 beta electrons
nuclear repulsion energy 72448.4428787464 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 240 NActive= 240 NUniq= 240 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Feb 14 12:30:13 2017, MaxMem= 16106127360 cpu: 3.0
(Enter /root/g09/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.
NBasis= 3600 RedAO= T EigKep= 3.04D-05 NBF= 3600
NBsUse= 3600 1.00D-06 EigRej= -1.00D+00 NBFU= 3600
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 1454 1454 1454 1454 1454 MxSgAt= 240 MxSgA2= 163.
Leave Link 302 at Tue Feb 14 12:31:25 2017, MaxMem= 16106127360 cpu: 2799.1
(Enter /root/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 14 12:31:28 2017, MaxMem= 16106127360 cpu: 77.3
(Enter /root/g09/l401.exe)
ExpMin= 1.69D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 2001
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= -9145.28256315004
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Tue Feb 14 12:32:13 2017, MaxMem= 16106127360 cpu: 1767.1
(Enter /root/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 39069190 IEndB= 39069190 NGot= 16106127360 MDV= 16080038411
LenX= 16080038411 LenY= 16067074811
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.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 300000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
E= -9141.32264680337
DIIS: error= 2.68D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -9141.32264680337 IErMin= 1 ErrMin= 2.68D-02
ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D+00 BMatP= 1.97D+00
IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.041 Goal= None Shift= 0.000
GapD= 0.041 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=1.48D+01 MaxDP=4.97D+02 OVMax= 8.74D-01
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Cycle 2 Pass 1 IDiag 1:
E= -9141.32319083890 Delta-E= -0.000544035531 Rises=F Damp=F
DIIS: error= 2.68D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -9141.32319083890 IErMin= 1 ErrMin= 2.68D-02
ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D+00 BMatP= 1.96D+00
IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.041 Goal= None Shift= 0.000
GapD= 0.041 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=1.61D-03 MaxDP=1.16D-01 DE=-5.44D-04 OVMax= 3.62D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 3.68D-04 CP: 9.74D-01
E= -9141.95662958729 Delta-E= -0.633438748395 Rises=F Damp=T
DIIS: error= 1.59D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -9141.95662958729 IErMin= 2 ErrMin= 1.59D-02
ErrMax= 1.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-01 BMatP= 1.96D+00
IDIUse=3 WtCom= 8.41D-01 WtEn= 1.59D-01
Coeff-Com: -0.512D+00 0.151D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.430D+00 0.143D+01
Gap= 0.031 Goal= None Shift= 0.000
GapD= 0.031 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=7.83D-04 MaxDP=3.69D-02 DE=-6.33D-01 OVMax= 3.42D-01
Cycle 4 Pass 1 IDiag 1:
RMSU= 1.78D-04 CP: 9.64D-01 1.12D+00
E= -9142.26916024942 Delta-E= -0.312530662122 Rises=F Damp=T
DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -9142.26916024942 IErMin= 3 ErrMin= 1.10D-02
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 5.87D-01
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: -0.603D+00-0.936D-01 0.170D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.537D+00-0.833D-01 0.162D+01
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=2.73D-02 DE=-3.13D-01 OVMax= 1.96D-01
Cycle 5 Pass 1 IDiag 1:
RMSU= 2.29D-04 CP: 9.43D-01 1.74D+00 1.69D+00
E= -9143.35820281880 Delta-E= -1.089042569380 Rises=F Damp=F
DIIS: error= 3.66D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -9143.35820281880 IErMin= 4 ErrMin= 3.66D-03
ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-02 BMatP= 3.17D-01
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02
Coeff-Com: -0.311D+00-0.198D+00 0.106D+01 0.453D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.300D+00-0.191D+00 0.102D+01 0.473D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.59D-04 MaxDP=1.16D-02 DE=-1.09D+00 OVMax= 2.99D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 7.09D-05 CP: 9.37D-01 1.81D+00 2.00D+00 4.60D-01
E= -9143.41381301577 Delta-E= -0.055610196971 Rises=F Damp=F
DIIS: error= 1.04D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -9143.41381301577 IErMin= 5 ErrMin= 1.04D-03
ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 6.40D-02
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
Coeff-Com: -0.355D-01 0.231D-01 0.429D-01 0.170D+00 0.799D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.496D-01 0.950D+00
Coeff: -0.351D-01 0.228D-01 0.424D-01 0.169D+00 0.801D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=2.91D-05 MaxDP=2.32D-03 DE=-5.56D-02 OVMax= 1.14D-02
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.07D-05 CP: 9.38D-01 1.82D+00 1.93D+00 5.50D-01 8.53D-01
E= -9143.41685578835 Delta-E= -0.003042772587 Rises=F Damp=F
DIIS: error= 5.17D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -9143.41685578835 IErMin= 6 ErrMin= 5.17D-04
ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 3.33D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03
Coeff-Com: -0.248D-01 0.180D-01 0.264D-01 0.125D+00 0.609D+00 0.246D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.605D-01 0.940D+00
Coeff: -0.247D-01 0.179D-01 0.262D-01 0.125D+00 0.606D+00 0.250D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.11D-05 MaxDP=1.14D-03 DE=-3.04D-03 OVMax= 1.03D-02
Cycle 8 Pass 1 IDiag 1:
RMSU= 4.81D-06 CP: 9.38D-01 1.82D+00 1.93D+00 5.48D-01 8.60D-01
CP: 6.66D-02
E= -9143.41725766775 Delta-E= -0.000401879399 Rises=F Damp=F
DIIS: error= 2.32D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -9143.41725766775 IErMin= 7 ErrMin= 2.32D-04
ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 3.39D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03
Coeff-Com: -0.121D-01 0.891D-02 0.121D-01 0.616D-01 0.314D+00 0.243D+00
Coeff-Com: 0.373D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.253D+00
Coeff-En: 0.747D+00
Coeff: -0.120D-01 0.889D-02 0.120D-01 0.614D-01 0.313D+00 0.243D+00
Coeff: 0.374D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=4.17D-04 DE=-4.02D-04 OVMax= 4.86D-03
Cycle 9 Pass 1 IDiag 1:
RMSU= 1.65D-06 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.60D-01
CP: 3.22D-01 4.64D-01
E= -9143.41735461811 Delta-E= -0.000096950360 Rises=F Damp=F
DIIS: error= 2.65D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -9143.41735461811 IErMin= 8 ErrMin= 2.65D-05
ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 6.70D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.399D-02 0.245D-02 0.445D-02 0.186D-01 0.102D+00 0.124D+00
Coeff-Com: 0.266D+00 0.487D+00
Coeff: -0.399D-02 0.245D-02 0.445D-02 0.186D-01 0.102D+00 0.124D+00
Coeff: 0.266D+00 0.487D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=9.87D-07 MaxDP=1.06D-04 DE=-9.70D-05 OVMax= 5.07D-04
Cycle 10 Pass 1 IDiag 1:
RMSU= 5.51D-07 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.02D-01 5.00D-01 5.66D-01
E= -9143.41735892667 Delta-E= -0.000004308560 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -9143.41735892667 IErMin= 9 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-07 BMatP= 4.81D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-02 0.119D-02 0.225D-02 0.878D-02 0.499D-01 0.711D-01
Coeff-Com: 0.163D+00 0.341D+00 0.364D+00
Coeff: -0.202D-02 0.119D-02 0.225D-02 0.878D-02 0.499D-01 0.711D-01
Coeff: 0.163D+00 0.341D+00 0.364D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=4.78D-07 MaxDP=4.50D-05 DE=-4.31D-06 OVMax= 3.14D-04
Cycle 11 Pass 1 IDiag 1:
RMSU= 3.14D-07 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.01D-01 5.05D-01 5.98D-01 3.57D-01
E= -9143.41735927865 Delta-E= -0.000000351982 Rises=F Damp=F
DIIS: error= 8.95D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -9143.41735927865 IErMin=10 ErrMin= 8.95D-06
ErrMax= 8.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 5.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.588D-03 0.364D-03 0.564D-03 0.196D-02 0.130D-01 0.268D-01
Coeff-Com: 0.684D-01 0.169D+00 0.355D+00 0.365D+00
Coeff: -0.588D-03 0.364D-03 0.564D-03 0.196D-02 0.130D-01 0.268D-01
Coeff: 0.684D-01 0.169D+00 0.355D+00 0.365D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=2.39D-07 MaxDP=2.70D-05 DE=-3.52D-07 OVMax= 1.83D-04
Cycle 12 Pass 1 IDiag 1:
RMSU= 9.71D-08 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.03D-01 5.11D-01 5.86D-01 5.18D-01 3.79D-01
E= -9143.41735959605 Delta-E= -0.000000317392 Rises=F Damp=F
DIIS: error= 3.98D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -9143.41735959605 IErMin=11 ErrMin= 3.98D-06
ErrMax= 3.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 2.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.371D-03 0.258D-03 0.303D-03 0.108D-02 0.770D-02 0.177D-01
Coeff-Com: 0.463D-01 0.118D+00 0.265D+00 0.292D+00 0.252D+00
Coeff: -0.371D-03 0.258D-03 0.303D-03 0.108D-02 0.770D-02 0.177D-01
Coeff: 0.463D-01 0.118D+00 0.265D+00 0.292D+00 0.252D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=7.77D-08 MaxDP=1.02D-05 DE=-3.17D-07 OVMax= 6.65D-05
Cycle 13 Pass 1 IDiag 1:
RMSU= 4.51D-08 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.03D-01 5.11D-01 5.87D-01 5.11D-01 4.32D-01
CP: 3.80D-01
E= -9143.41735962743 Delta-E= -0.000000031388 Rises=F Damp=F
DIIS: error= 1.06D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -9143.41735962743 IErMin=12 ErrMin= 1.06D-06
ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 2.61D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.736D-04 0.110D-03-0.304D-04 0.447D-04 0.775D-03 0.355D-02
Coeff-Com: 0.102D-01 0.290D-01 0.757D-01 0.937D-01 0.218D+00 0.569D+00
Coeff: -0.736D-04 0.110D-03-0.304D-04 0.447D-04 0.775D-03 0.355D-02
Coeff: 0.102D-01 0.290D-01 0.757D-01 0.937D-01 0.218D+00 0.569D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=2.88D-08 MaxDP=2.62D-06 DE=-3.14D-08 OVMax= 1.72D-05
Cycle 14 Pass 1 IDiag 1:
RMSU= 1.38D-08 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.03D-01 5.11D-01 5.90D-01 5.15D-01 4.33D-01
CP: 4.82D-01 6.55D-01
E= -9143.41735962947 Delta-E= -0.000000002037 Rises=F Damp=F
DIIS: error= 2.95D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -9143.41735962947 IErMin=13 ErrMin= 2.95D-07
ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-10 BMatP= 3.38D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.339D-04 0.727D-04-0.477D-04-0.407D-04 0.770D-04 0.159D-02
Coeff-Com: 0.493D-02 0.149D-01 0.417D-01 0.541D-01 0.155D+00 0.451D+00
Coeff-Com: 0.277D+00
Coeff: -0.339D-04 0.727D-04-0.477D-04-0.407D-04 0.770D-04 0.159D-02
Coeff: 0.493D-02 0.149D-01 0.417D-01 0.541D-01 0.155D+00 0.451D+00
Coeff: 0.277D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.13D-08 MaxDP=9.63D-07 DE=-2.04D-09 OVMax= 9.29D-06
Cycle 15 Pass 1 IDiag 1:
RMSU= 4.72D-09 CP: 9.38D-01 1.82D+00 1.93D+00 5.47D-01 8.61D-01
CP: 3.03D-01 5.11D-01 5.90D-01 5.17D-01 4.31D-01
CP: 4.83D-01 6.86D-01 2.80D-01
E= -9143.41735963043 Delta-E= -0.000000000960 Rises=F Damp=F
DIIS: error= 1.23D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -9143.41735963043 IErMin=14 ErrMin= 1.23D-07
ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 5.75D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.178D-04 0.432D-04-0.324D-04-0.342D-04-0.216D-04 0.800D-03
Coeff-Com: 0.255D-02 0.793D-02 0.226D-01 0.297D-01 0.900D-01 0.269D+00
Coeff-Com: 0.203D+00 0.375D+00
Coeff: -0.178D-04 0.432D-04-0.324D-04-0.342D-04-0.216D-04 0.800D-03
Coeff: 0.255D-02 0.793D-02 0.226D-01 0.297D-01 0.900D-01 0.269D+00
Coeff: 0.203D+00 0.375D+00
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=4.33D-09 MaxDP=3.81D-07 DE=-9.60D-10 OVMax= 4.13D-06
SCF Done: E(RB-LYP) = -9143.41735963 A.U. after 15 cycles
NFock= 15 Conv=0.43D-08 -V/T= 2.0079
KE= 9.071345381904D+03 PE=-1.660875477189D+05 EE= 7.542434209867D+04
Leave Link 502 at Tue Feb 14 12:54:46 2017, MaxMem= 16106127360 cpu: 53631.4
(Enter /root/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
Hyperfine terms turned off by default for NAtoms > 100.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -9.95983 -9.95983 -9.95983 -9.95983 -9.95982
Alpha occ. eigenvalues -- -9.95982 -9.95982 -9.95982 -9.95982 -9.95981
Alpha occ. eigenvalues -- -9.95981 -9.95981 -9.95981 -9.95980 -9.95980
Alpha occ. eigenvalues -- -9.95980 -9.95980 -9.95979 -9.95979 -9.95979
Alpha occ. eigenvalues -- -9.95971 -9.95971 -9.95970 -9.95970 -9.95970
Alpha occ. eigenvalues -- -9.95970 -9.95970 -9.95970 -9.95970 -9.95969
Alpha occ. eigenvalues -- -9.95969 -9.95969 -9.95969 -9.95969 -9.95969
Alpha occ. eigenvalues -- -9.95968 -9.95968 -9.95968 -9.95968 -9.95968
Alpha occ. eigenvalues -- -9.95968 -9.95967 -9.95967 -9.95967 -9.95967
Alpha occ. eigenvalues -- -9.95967 -9.95967 -9.95966 -9.95966 -9.95966
Alpha occ. eigenvalues -- -9.95966 -9.95966 -9.95966 -9.95966 -9.95966
Alpha occ. eigenvalues -- -9.95965 -9.95965 -9.95965 -9.95965 -9.95965
Alpha occ. eigenvalues -- -9.95944 -9.95944 -9.95943 -9.95943 -9.95943
Alpha occ. eigenvalues -- -9.95943 -9.95943 -9.95943 -9.95942 -9.95942
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Alpha occ. eigenvalues -- -9.95941 -9.95941 -9.95941 -9.95941 -9.95941
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Alpha occ. eigenvalues -- -9.95940 -9.95940 -9.95940 -9.95940 -9.95939
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Alpha occ. eigenvalues -- -9.95938 -9.95938 -9.95938 -9.95938 -9.95937
Alpha occ. eigenvalues -- -9.95931 -9.95931 -9.95931 -9.95930 -9.95929
Alpha occ. eigenvalues -- -9.95928 -9.95928 -9.95928 -9.95928 -9.95928
Alpha occ. eigenvalues -- -9.95928 -9.95928 -9.95928 -9.95927 -9.95927
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Alpha occ. eigenvalues -- -9.95164 -9.95164 -9.95164 -9.95163 -9.95163
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Alpha occ. eigenvalues -- -9.95157 -9.95157 -9.95157 -9.95157 -9.95157
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Alpha occ. eigenvalues -- -9.92717 -9.92714 -9.92713 -9.92712 -9.92712
Alpha occ. eigenvalues -- -9.92711 -9.92710 -9.92710 -9.92710 -9.92710
Alpha occ. eigenvalues -- -9.92709 -9.92709 -9.92690 -9.92688 -9.92687
Alpha occ. eigenvalues -- -9.92687 -9.92687 -9.92686 -9.92685 -9.92684
Alpha occ. eigenvalues -- -9.92684 -9.92684 -9.92683 -9.92683 -9.92683
Alpha occ. eigenvalues -- -9.92683 -9.92682 -9.92682 -9.92682 -9.92682
Alpha occ. eigenvalues -- -9.92682 -9.92681 -9.92681 -9.92681 -9.92681
Alpha occ. eigenvalues -- -9.92680 -9.92645 -9.92643 -9.92643 -9.92641
Alpha occ. eigenvalues -- -9.92641 -9.92641 -9.92640 -9.92639 -9.92639
Alpha occ. eigenvalues -- -9.92638 -9.92638 -9.92638 -9.92638 -9.92637
Alpha occ. eigenvalues -- -9.92637 -9.92637 -9.92637 -9.92637 -9.92637
Alpha occ. eigenvalues -- -9.92636 -9.92636 -9.92636 -9.92636 -9.92635
Alpha occ. eigenvalues -- -0.86417 -0.86052 -0.86051 -0.86051 -0.85398
Alpha occ. eigenvalues -- -0.85396 -0.85396 -0.85395 -0.85395 -0.84939
Alpha occ. eigenvalues -- -0.84938 -0.84936 -0.82993 -0.82991 -0.82990
Alpha occ. eigenvalues -- -0.82986 -0.82382 -0.82380 -0.82379 -0.82378
Alpha occ. eigenvalues -- -0.82376 -0.81358 -0.81355 -0.81354 -0.81353
Alpha occ. eigenvalues -- -0.80987 -0.80986 -0.80983 -0.79698 -0.79643
Alpha occ. eigenvalues -- -0.79640 -0.79636 -0.79544 -0.79543 -0.79541
Alpha occ. eigenvalues -- -0.79539 -0.79537 -0.77753 -0.77751 -0.77749
Alpha occ. eigenvalues -- -0.77748 -0.77743 -0.77267 -0.77264 -0.77261
Alpha occ. eigenvalues -- -0.76853 -0.76850 -0.76847 -0.76847 -0.75620
Alpha occ. eigenvalues -- -0.75619 -0.75615 -0.75077 -0.75072 -0.75071
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Alpha occ. eigenvalues -- -0.72622 -0.72620 -0.72619 -0.72618 -0.71387
Alpha occ. eigenvalues -- -0.71386 -0.71384 -0.71381 -0.71221 -0.71217
Alpha occ. eigenvalues -- -0.71214 -0.71145 -0.71142 -0.71142 -0.71138
Alpha occ. eigenvalues -- -0.71136 -0.69842 -0.69842 -0.69841 -0.68342
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Alpha occ. eigenvalues -- -0.68271 -0.67831 -0.67828 -0.67825 -0.67823
Alpha occ. eigenvalues -- -0.67822 -0.67739 -0.67737 -0.67735 -0.67733
Alpha occ. eigenvalues -- -0.66027 -0.66026 -0.66025 -0.65841 -0.65836
Alpha occ. eigenvalues -- -0.65833 -0.65312 -0.65309 -0.65307 -0.65305
Alpha occ. eigenvalues -- -0.65304 -0.64401 -0.64400 -0.64397 -0.64395
Alpha occ. eigenvalues -- -0.62939 -0.61901 -0.61900 -0.61897 -0.61895
Alpha occ. eigenvalues -- -0.61894 -0.61893 -0.61892 -0.61891 -0.61418
Alpha occ. eigenvalues -- -0.61416 -0.61414 -0.61413 -0.61410 -0.59418
Alpha occ. eigenvalues -- -0.59416 -0.59416 -0.59414 -0.59412 -0.58949
Alpha occ. eigenvalues -- -0.58947 -0.58944 -0.58836 -0.58833 -0.58830
Alpha occ. eigenvalues -- -0.58830 -0.58246 -0.58244 -0.58242 -0.57949
Alpha occ. eigenvalues -- -0.57948 -0.57944 -0.57943 -0.57941 -0.57572
Alpha occ. eigenvalues -- -0.57567 -0.57566 -0.55764 -0.55761 -0.55758
Alpha occ. eigenvalues -- -0.55270 -0.55267 -0.55265 -0.55264 -0.54255
Alpha occ. eigenvalues -- -0.54253 -0.54252 -0.54250 -0.54247 -0.53419
Alpha occ. eigenvalues -- -0.53414 -0.53412 -0.53412 -0.53410 -0.53331
Alpha occ. eigenvalues -- -0.53326 -0.53325 -0.53324 -0.52593 -0.51492
Alpha occ. eigenvalues -- -0.51492 -0.51488 -0.51488 -0.51485 -0.51227
Alpha occ. eigenvalues -- -0.51225 -0.51223 -0.50574 -0.50573 -0.50572
Alpha occ. eigenvalues -- -0.50568 -0.50165 -0.50164 -0.50163 -0.48487
Alpha occ. eigenvalues -- -0.48486 -0.48484 -0.48482 -0.48481 -0.48480
Alpha occ. eigenvalues -- -0.48477 -0.47760 -0.47757 -0.47756 -0.47441
Alpha occ. eigenvalues -- -0.47439 -0.47437 -0.47435 -0.47434 -0.47389
Alpha occ. eigenvalues -- -0.47386 -0.47384 -0.47382 -0.46962 -0.46960
Alpha occ. eigenvalues -- -0.46959 -0.46024 -0.46024 -0.46019 -0.46019
Alpha occ. eigenvalues -- -0.46016 -0.44716 -0.44713 -0.44712 -0.44709
Alpha occ. eigenvalues -- -0.44277 -0.43578 -0.43576 -0.43574 -0.43572
Alpha occ. eigenvalues -- -0.43569 -0.43568 -0.43566 -0.43564 -0.43562
Alpha occ. eigenvalues -- -0.43122 -0.43120 -0.43114 -0.42666 -0.42663
Alpha occ. eigenvalues -- -0.42663 -0.42358 -0.42353 -0.42351 -0.42349
Alpha occ. eigenvalues -- -0.42347 -0.41978 -0.41974 -0.41972 -0.41971
Alpha occ. eigenvalues -- -0.41943 -0.41462 -0.41461 -0.41460 -0.40527
Alpha occ. eigenvalues -- -0.40527 -0.40525 -0.40524 -0.40524 -0.40289
Alpha occ. eigenvalues -- -0.40286 -0.40285 -0.40281 -0.40280 -0.40114
Alpha occ. eigenvalues -- -0.40109 -0.40106 -0.39730 -0.39727 -0.39724
Alpha occ. eigenvalues -- -0.39711 -0.39709 -0.39706 -0.39581 -0.39580
Alpha occ. eigenvalues -- -0.39578 -0.39534 -0.39532 -0.39532 -0.39530
Alpha occ. eigenvalues -- -0.39528 -0.39340 -0.39340 -0.39337 -0.39336
Alpha occ. eigenvalues -- -0.39094 -0.39091 -0.39088 -0.38527 -0.38527
Alpha occ. eigenvalues -- -0.38525 -0.38522 -0.37753 -0.37748 -0.37745
Alpha occ. eigenvalues -- -0.37670 -0.37665 -0.37665 -0.37663 -0.37660
Alpha occ. eigenvalues -- -0.37311 -0.37310 -0.37309 -0.37308 -0.37306
Alpha occ. eigenvalues -- -0.37236 -0.37235 -0.37233 -0.36872 -0.36870
Alpha occ. eigenvalues -- -0.36867 -0.36849 -0.36847 -0.36845 -0.36844
Alpha occ. eigenvalues -- -0.36842 -0.36723 -0.36721 -0.36721 -0.36719
Alpha occ. eigenvalues -- -0.36365 -0.36363 -0.36361 -0.36359 -0.36249
Alpha occ. eigenvalues -- -0.36246 -0.36240 -0.36238 -0.36236 -0.35834
Alpha occ. eigenvalues -- -0.35209 -0.35209 -0.35207 -0.35186 -0.35184
Alpha occ. eigenvalues -- -0.35182 -0.35177 -0.34451 -0.34449 -0.34447
Alpha occ. eigenvalues -- -0.34447 -0.34444 -0.34426 -0.34424 -0.34422
Alpha occ. eigenvalues -- -0.34015 -0.34011 -0.34006 -0.34004 -0.34002
Alpha occ. eigenvalues -- -0.33845 -0.33837 -0.33835 -0.33432 -0.33427
Alpha occ. eigenvalues -- -0.33422 -0.33421 -0.33419 -0.33165 -0.33162
Alpha occ. eigenvalues -- -0.33159 -0.33156 -0.33123 -0.33105 -0.33103
Alpha occ. eigenvalues -- -0.33098 -0.31990 -0.31989 -0.31987 -0.31987
Alpha occ. eigenvalues -- -0.31982 -0.31796 -0.31793 -0.31788 -0.31673
Alpha occ. eigenvalues -- -0.31668 -0.31666 -0.31664 -0.31609 -0.31607
Alpha occ. eigenvalues -- -0.31605 -0.31423 -0.31420 -0.31418 -0.31418
Alpha occ. eigenvalues -- -0.30805 -0.30798 -0.30797 -0.30049 -0.30047
Alpha occ. eigenvalues -- -0.30047 -0.30042 -0.30040 -0.29693 -0.29691
Alpha occ. eigenvalues -- -0.29685 -0.29189 -0.29188 -0.29184 -0.28943
Alpha occ. eigenvalues -- -0.28939 -0.28938 -0.28655 -0.28646 -0.28644
Alpha occ. eigenvalues -- -0.28643 -0.28581 -0.28579 -0.28578 -0.28577
Alpha occ. eigenvalues -- -0.28574 -0.28464 -0.28462 -0.28460 -0.28459
Alpha occ. eigenvalues -- -0.28325 -0.28324 -0.28322 -0.28318 -0.27019
Alpha occ. eigenvalues -- -0.27018 -0.27016 -0.27010 -0.27009 -0.27002
Alpha occ. eigenvalues -- -0.27001 -0.26995 -0.26993 -0.26991 -0.25976
Alpha occ. eigenvalues -- -0.25974 -0.25973 -0.25972 -0.25971 -0.25472
Alpha occ. eigenvalues -- -0.25468 -0.25465 -0.25346 -0.25345 -0.25344
Alpha occ. eigenvalues -- -0.25342 -0.25121 -0.25120 -0.25118 -0.25116
Alpha occ. eigenvalues -- -0.25114 -0.23013 -0.23012 -0.23011 -0.22917
Alpha occ. eigenvalues -- -0.22916 -0.22913 -0.22912 -0.22731 -0.22727
Alpha occ. eigenvalues -- -0.22727 -0.22200 -0.22198 -0.22196 -0.22194
Alpha occ. eigenvalues -- -0.22193 -0.21268 -0.21264 -0.21262 -0.21166
Alpha occ. eigenvalues -- -0.21165 -0.21164 -0.20869 -0.20865 -0.20864
Alpha occ. eigenvalues -- -0.20862 -0.18456 -0.18454 -0.18453 -0.18451
Alpha occ. eigenvalues -- -0.18271 -0.18268 -0.18267 -0.18266 -0.18263
Alpha occ. eigenvalues -- -0.16645 -0.16644 -0.16643 -0.16641 -0.16639
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Alpha virt. eigenvalues -- -0.11327 -0.09247 -0.09244 -0.09243 -0.09241
Alpha virt. eigenvalues -- -0.09237 -0.07864 -0.07862 -0.07861 -0.07859
Alpha virt. eigenvalues -- -0.07857 -0.07537 -0.07378 -0.07375 -0.07373
Alpha virt. eigenvalues -- -0.07371 -0.05956 -0.05954 -0.05951 -0.05791
Alpha virt. eigenvalues -- -0.05787 -0.05787 -0.05785 -0.05784 -0.05653
Alpha virt. eigenvalues -- -0.05652 -0.05649 -0.04742 -0.04741 -0.04736
Alpha virt. eigenvalues -- -0.04215 -0.04214 -0.04213 -0.04211 -0.03176
Alpha virt. eigenvalues -- -0.03173 -0.03171 -0.03171 -0.03168 -0.01752
Alpha virt. eigenvalues -- -0.01750 -0.01747 -0.01746 -0.01744 -0.01742
Alpha virt. eigenvalues -- -0.01739 -0.01737 -0.01734 -0.00675 -0.00673
Alpha virt. eigenvalues -- -0.00671 -0.00670 -0.00667 0.00677 0.00679
Alpha virt. eigenvalues -- 0.00682 0.00686 0.01965 0.01968 0.01970
Alpha virt. eigenvalues -- 0.03180 0.03183 0.03186 0.04530 0.04532
Alpha virt. eigenvalues -- 0.04534 0.04538 0.04538 0.05398 0.05403
Alpha virt. eigenvalues -- 0.05404 0.05654 0.05657 0.05659 0.05661
Alpha virt. eigenvalues -- 0.06879 0.07407 0.07411 0.07416 0.07930
Alpha virt. eigenvalues -- 0.07930 0.07932 0.07932 0.09221 0.09222
Alpha virt. eigenvalues -- 0.09223 0.09225 0.09226 0.10571 0.10575
Alpha virt. eigenvalues -- 0.10579 0.12179 0.12180 0.12184 0.12508
Alpha virt. eigenvalues -- 0.12508 0.12509 0.12510 0.12515 0.12911
Alpha virt. eigenvalues -- 0.13595 0.13597 0.13598 0.13601 0.13608
Alpha virt. eigenvalues -- 0.13665 0.13668 0.13670 0.13884 0.13889
Alpha virt. eigenvalues -- 0.13890 0.13892 0.13894 0.13895 0.13899
Alpha virt. eigenvalues -- 0.13901 0.13903 0.14221 0.14225 0.14227
Alpha virt. eigenvalues -- 0.14231 0.15155 0.15157 0.15160 0.15161
Alpha virt. eigenvalues -- 0.15163 0.15173 0.15176 0.15181 0.15183
Alpha virt. eigenvalues -- 0.15595 0.15598 0.15601 0.15603 0.15851
Alpha virt. eigenvalues -- 0.15855 0.15857 0.15860 0.15862 0.16228
Alpha virt. eigenvalues -- 0.16229 0.16230 0.16286 0.16290 0.16298
Alpha virt. eigenvalues -- 0.16431 0.16440 0.16445 0.16949 0.16953
Alpha virt. eigenvalues -- 0.16958 0.16964 0.16968 0.17479 0.17482
Alpha virt. eigenvalues -- 0.17483 0.17645 0.17652 0.17658 0.18196
Alpha virt. eigenvalues -- 0.18198 0.18200 0.18208 0.18209 0.18894
Alpha virt. eigenvalues -- 0.18895 0.18899 0.18900 0.19234 0.19240
Alpha virt. eigenvalues -- 0.19241 0.19244 0.19303 0.19309 0.19311
Alpha virt. eigenvalues -- 0.19313 0.19319 0.19562 0.19572 0.19575
Alpha virt. eigenvalues -- 0.20489 0.20492 0.20497 0.20498 0.20504
Alpha virt. eigenvalues -- 0.20924 0.20928 0.20942 0.21944 0.21953
Alpha virt. eigenvalues -- 0.21959 0.22239 0.22240 0.22245 0.22249
Alpha virt. eigenvalues -- 0.22255 0.22350 0.22355 0.22357 0.22363
Alpha virt. eigenvalues -- 0.22480 0.22484 0.22488 0.23575 0.23582
Alpha virt. eigenvalues -- 0.23587 0.23616 0.23617 0.23622 0.23962
Alpha virt. eigenvalues -- 0.24248 0.24253 0.24256 0.24257 0.24390
Alpha virt. eigenvalues -- 0.24394 0.24399 0.24405 0.24411 0.26336
Alpha virt. eigenvalues -- 0.26338 0.26344 0.26346 0.26349 0.26357
Alpha virt. eigenvalues -- 0.26360 0.26493 0.26494 0.26499 0.26504
Alpha virt. eigenvalues -- 0.27859 0.27860 0.27862 0.27868 0.27873
Alpha virt. eigenvalues -- 0.28403 0.28406 0.28408 0.28413 0.28421
Alpha virt. eigenvalues -- 0.29453 0.29459 0.29462 0.29465 0.29467
Alpha virt. eigenvalues -- 0.29628 0.30707 0.30709 0.30720 0.31151
Alpha virt. eigenvalues -- 0.31156 0.31160 0.31470 0.31473 0.31478
Alpha virt. eigenvalues -- 0.31481 0.31858 0.31863 0.31869 0.31872
Alpha virt. eigenvalues -- 0.32429 0.32437 0.32443 0.32571 0.32576
Alpha virt. eigenvalues -- 0.32579 0.33884 0.33891 0.33891 0.33894
Alpha virt. eigenvalues -- 0.33904 0.34596 0.34599 0.34608 0.34609
Alpha virt. eigenvalues -- 0.34614 0.35965 0.35970 0.35975 0.35983
Alpha virt. eigenvalues -- 0.36052 0.36059 0.36062 0.36611 0.36617
Alpha virt. eigenvalues -- 0.36618 0.36623 0.36629 0.38019 0.38023
Alpha virt. eigenvalues -- 0.38026 0.38375 0.38379 0.38381 0.38383
Alpha virt. eigenvalues -- 0.38392 0.38544 0.38548 0.38552 0.38554
Alpha virt. eigenvalues -- 0.39014 0.39016 0.39021 0.39025 0.39029
Alpha virt. eigenvalues -- 0.39056 0.39062 0.39063 0.40426 0.40432
Alpha virt. eigenvalues -- 0.40438 0.40440 0.40441 0.40874 0.40878
Alpha virt. eigenvalues -- 0.40885 0.41355 0.41359 0.41366 0.41855
Alpha virt. eigenvalues -- 0.42237 0.42240 0.42243 0.42264 0.42268
Alpha virt. eigenvalues -- 0.42269 0.42281 0.42285 0.42291 0.42963
Alpha virt. eigenvalues -- 0.42965 0.42966 0.42967 0.42968 0.43135
Alpha virt. eigenvalues -- 0.43137 0.43139 0.43145 0.43622 0.43625
Alpha virt. eigenvalues -- 0.43628 0.43631 0.43635 0.44012 0.44013
Alpha virt. eigenvalues -- 0.44015 0.44018 0.44076 0.44080 0.44080
Alpha virt. eigenvalues -- 0.44082 0.44181 0.44183 0.44183 0.44184
Alpha virt. eigenvalues -- 0.44184 0.44189 0.44194 0.44196 0.44234
Alpha virt. eigenvalues -- 0.44238 0.44240 0.44830 0.44833 0.44836
Alpha virt. eigenvalues -- 0.44848 0.45111 0.45114 0.45114 0.45120
Alpha virt. eigenvalues -- 0.45370 0.45372 0.45373 0.45378 0.45382
Alpha virt. eigenvalues -- 0.45396 0.45399 0.45402 0.45405 0.45596
Alpha virt. eigenvalues -- 0.45598 0.45603 0.45819 0.45821 0.45822
Alpha virt. eigenvalues -- 0.45822 0.45896 0.46259 0.46307 0.46309
Alpha virt. eigenvalues -- 0.46309 0.46312 0.46315 0.47022 0.47026
Alpha virt. eigenvalues -- 0.47031 0.47486 0.47488 0.47489 0.47490
Alpha virt. eigenvalues -- 0.47491 0.47492 0.47493 0.47496 0.47805
Alpha virt. eigenvalues -- 0.47806 0.47807 0.48143 0.48149 0.48152
Alpha virt. eigenvalues -- 0.48157 0.48167 0.48345 0.48347 0.48348
Alpha virt. eigenvalues -- 0.48348 0.48350 0.48480 0.48483 0.48487
Alpha virt. eigenvalues -- 0.48547 0.48548 0.48552 0.48559 0.48925
Alpha virt. eigenvalues -- 0.48931 0.48934 0.48937 0.48941 0.49097
Alpha virt. eigenvalues -- 0.49098 0.49101 0.49102 0.49105 0.49179
Alpha virt. eigenvalues -- 0.49180 0.49182 0.49317 0.49322 0.49322
Alpha virt. eigenvalues -- 0.49324 0.49325 0.49333 0.49334 0.49336
Alpha virt. eigenvalues -- 0.49338 0.49384 0.49385 0.49389 0.49392
Alpha virt. eigenvalues -- 0.49394 0.49613 0.49615 0.49616 0.49617
Alpha virt. eigenvalues -- 0.49868 0.49870 0.49872 0.50041 0.50281
Alpha virt. eigenvalues -- 0.50286 0.50294 0.50294 0.50579 0.50583
Alpha virt. eigenvalues -- 0.50584 0.50648 0.50649 0.50651 0.50652
Alpha virt. eigenvalues -- 0.50653 0.50733 0.50734 0.50736 0.50808
Alpha virt. eigenvalues -- 0.50809 0.50813 0.51084 0.51086 0.51088
Alpha virt. eigenvalues -- 0.51090 0.51108 0.51109 0.51111 0.51112
Alpha virt. eigenvalues -- 0.51203 0.51204 0.51206 0.51207 0.51209
Alpha virt. eigenvalues -- 0.51532 0.51535 0.51535 0.51540 0.51550
Alpha virt. eigenvalues -- 0.51555 0.51846 0.51848 0.51849 0.51850
Alpha virt. eigenvalues -- 0.51850 0.51851 0.51851 0.51852 0.51854
Alpha virt. eigenvalues -- 0.51855 0.52056 0.52057 0.52058 0.52352
Alpha virt. eigenvalues -- 0.52354 0.52358 0.52497 0.52499 0.52501
Alpha virt. eigenvalues -- 0.52847 0.52849 0.52850 0.52851 0.52855
Alpha virt. eigenvalues -- 0.52895 0.52898 0.52901 0.53183 0.53184
Alpha virt. eigenvalues -- 0.53186 0.53189 0.53413 0.53415 0.53420
Alpha virt. eigenvalues -- 0.53500 0.53501 0.53502 0.53505 0.53894
Alpha virt. eigenvalues -- 0.53897 0.53900 0.53903 0.53905 0.54005
Alpha virt. eigenvalues -- 0.54008 0.54011 0.54432 0.54435 0.54438
Alpha virt. eigenvalues -- 0.54439 0.54441 0.54587 0.54590 0.54591
Alpha virt. eigenvalues -- 0.54592 0.54959 0.54963 0.54964 0.55056
Alpha virt. eigenvalues -- 0.55060 0.55065 0.55066 0.55072 0.55079
Alpha virt. eigenvalues -- 0.55084 0.55088 0.55095 0.55120 0.55123
Alpha virt. eigenvalues -- 0.55124 0.55127 0.55128 0.55134 0.55818
Alpha virt. eigenvalues -- 0.55821 0.55824 0.55872 0.55875 0.55878
Alpha virt. eigenvalues -- 0.56025 0.56031 0.56032 0.56049 0.56050
Alpha virt. eigenvalues -- 0.56052 0.56054 0.56057 0.56180 0.56513
Alpha virt. eigenvalues -- 0.56519 0.56523 0.56525 0.56627 0.56629
Alpha virt. eigenvalues -- 0.56631 0.56633 0.56683 0.56687 0.56688
Alpha virt. eigenvalues -- 0.56691 0.56692 0.57360 0.57363 0.57365
Alpha virt. eigenvalues -- 0.57446 0.57827 0.57829 0.57829 0.57896
Alpha virt. eigenvalues -- 0.57897 0.57905 0.57907 0.57909 0.58118
Alpha virt. eigenvalues -- 0.58122 0.58126 0.59775 0.59780 0.59782
Alpha virt. eigenvalues -- 0.59783 0.59785 0.59786 0.59788 0.59788
Alpha virt. eigenvalues -- 0.59790 0.59791 0.59794 0.59795 0.59798
Alpha virt. eigenvalues -- 0.59799 0.60595 0.60600 0.60604 0.60606
Alpha virt. eigenvalues -- 0.60681 0.60685 0.60687 0.61693 0.61694
Alpha virt. eigenvalues -- 0.61696 0.61697 0.61698 0.62324 0.62326
Alpha virt. eigenvalues -- 0.62329 0.62329 0.62330 0.62397 0.62400
Alpha virt. eigenvalues -- 0.62401 0.62404 0.62831 0.62833 0.62837
Alpha virt. eigenvalues -- 0.62839 0.62841 0.62842 0.62843 0.62851
Alpha virt. eigenvalues -- 0.63157 0.63159 0.63160 0.63163 0.63437
Alpha virt. eigenvalues -- 0.63440 0.63442 0.63464 0.63468 0.63468
Alpha virt. eigenvalues -- 0.63473 0.63606 0.63607 0.63609 0.63977
Alpha virt. eigenvalues -- 0.63979 0.63980 0.63982 0.63984 0.64403
Alpha virt. eigenvalues -- 0.64405 0.64407 0.64409 0.64410 0.65002
Alpha virt. eigenvalues -- 0.65002 0.65004 0.65019 0.65023 0.65024
Alpha virt. eigenvalues -- 0.65028 0.65303 0.65303 0.65305 0.65308
Alpha virt. eigenvalues -- 0.65309 0.66149 0.66387 0.66390 0.66394
Alpha virt. eigenvalues -- 0.66780 0.66781 0.66782 0.66798 0.66799
Alpha virt. eigenvalues -- 0.66800 0.66800 0.67865 0.67868 0.67870
Alpha virt. eigenvalues -- 0.67870 0.67873 0.67960 0.67963 0.67963
Alpha virt. eigenvalues -- 0.68349 0.68351 0.68353 0.68354 0.68566
Alpha virt. eigenvalues -- 0.68569 0.68571 0.68859 0.68860 0.68863
Alpha virt. eigenvalues -- 0.68866 0.68867 0.69025 0.69027 0.69028
Alpha virt. eigenvalues -- 0.69061 0.69063 0.69063 0.69065 0.69068
Alpha virt. eigenvalues -- 0.69310 0.69314 0.69315 0.69318 0.69320
Alpha virt. eigenvalues -- 0.69353 0.69354 0.69356 0.69358 0.69471
Alpha virt. eigenvalues -- 0.69471 0.69474 0.70177 0.70180 0.70181
Alpha virt. eigenvalues -- 0.70324 0.70327 0.70328 0.70385 0.70388
Alpha virt. eigenvalues -- 0.70390 0.70391 0.70393 0.70635 0.70638
Alpha virt. eigenvalues -- 0.70641 0.70644 0.70819 0.70820 0.70821
Alpha virt. eigenvalues -- 0.70822 0.70824 0.72084 0.72090 0.72092
Alpha virt. eigenvalues -- 0.72194 0.72196 0.72199 0.72200 0.72313
Alpha virt. eigenvalues -- 0.72313 0.72315 0.72317 0.72323 0.72325
Alpha virt. eigenvalues -- 0.72326 0.72328 0.72329 0.72608 0.72609
Alpha virt. eigenvalues -- 0.72611 0.73404 0.73407 0.73410 0.73713
Alpha virt. eigenvalues -- 0.73715 0.73715 0.73717 0.73718 0.74074
Alpha virt. eigenvalues -- 0.74075 0.74078 0.74080 0.74389 0.74402
Alpha virt. eigenvalues -- 0.74405 0.74406 0.74408 0.74905 0.74905
Alpha virt. eigenvalues -- 0.74906 0.75029 0.75764 0.75765 0.75766
Alpha virt. eigenvalues -- 0.76538 0.76540 0.76541 0.76542 0.76543
Alpha virt. eigenvalues -- 0.77595 0.77598 0.77599 0.78481 0.78484
Alpha virt. eigenvalues -- 0.78485 0.78869 0.78872 0.78875 0.78876
Alpha virt. eigenvalues -- 0.78879 0.81986 0.81986 0.81990 0.81991
Alpha virt. eigenvalues -- 0.81992 0.83231 0.83233 0.83234 0.83235
Alpha virt. eigenvalues -- 0.87618 0.87624 0.87626 0.87629 0.87779
Alpha virt. eigenvalues -- 0.87782 0.87791 0.88251 0.88257 0.88258
Alpha virt. eigenvalues -- 0.88263 0.88272 0.88276 0.88277 0.88278
Alpha virt. eigenvalues -- 0.88280 0.88393 0.88396 0.88401 0.89160
Alpha virt. eigenvalues -- 0.89162 0.89170 0.89172 0.89470 0.89475
Alpha virt. eigenvalues -- 0.89478 0.89610 0.89613 0.89615 0.89705
Alpha virt. eigenvalues -- 0.89708 0.89711 0.89712 0.89714 0.89715
Alpha virt. eigenvalues -- 0.89717 0.89720 0.89956 0.89964 0.89967
Alpha virt. eigenvalues -- 0.89971 0.89975 0.90295 0.90301 0.90302
Alpha virt. eigenvalues -- 0.90305 0.91025 0.91029 0.91031 0.91032
Alpha virt. eigenvalues -- 0.91035 0.91192 0.91196 0.91201 0.91462
Alpha virt. eigenvalues -- 0.91464 0.91465 0.91467 0.91470 0.91799
Alpha virt. eigenvalues -- 0.91800 0.91803 0.92261 0.92263 0.92266
Alpha virt. eigenvalues -- 0.92267 0.92268 0.92831 0.92834 0.92836
Alpha virt. eigenvalues -- 0.92838 0.92932 0.92936 0.92938 0.93258
Alpha virt. eigenvalues -- 0.93264 0.93269 0.93461 0.93553 0.93559
Alpha virt. eigenvalues -- 0.93560 0.93561 0.93744 0.93748 0.93753
Alpha virt. eigenvalues -- 0.93759 0.93763 0.93953 0.93957 0.93959
Alpha virt. eigenvalues -- 0.93960 0.94101 0.94104 0.94106 0.94924
Alpha virt. eigenvalues -- 0.94926 0.94930 0.94933 0.95732 0.95735
Alpha virt. eigenvalues -- 0.95737 0.95810 0.95811 0.95814 0.95870
Alpha virt. eigenvalues -- 0.95877 0.95879 0.95882 0.95883 0.96055
Alpha virt. eigenvalues -- 0.96056 0.96059 0.96529 0.96533 0.96535
Alpha virt. eigenvalues -- 0.96540 0.96601 0.96603 0.96604 0.96606
Alpha virt. eigenvalues -- 0.96607 0.96668 0.96671 0.96677 0.96678
Alpha virt. eigenvalues -- 0.97022 0.97027 0.97032 0.97042 0.97045
Alpha virt. eigenvalues -- 0.97047 0.97048 0.97052 0.97245 0.97248
Alpha virt. eigenvalues -- 0.97253 0.97562 0.97569 0.97570 0.98053
Alpha virt. eigenvalues -- 0.98058 0.98060 0.98062 0.98177 0.98184
Alpha virt. eigenvalues -- 0.98191 0.98507 0.98510 0.98518 0.98519
Alpha virt. eigenvalues -- 0.98879 0.98883 0.98887 0.98889 0.98894
Alpha virt. eigenvalues -- 0.99769 0.99777 0.99781 0.99944 0.99947
Alpha virt. eigenvalues -- 0.99947 0.99949 0.99951 1.00511 1.00513
Alpha virt. eigenvalues -- 1.00516 1.00519 1.00522 1.00979 1.00983
Alpha virt. eigenvalues -- 1.00985 1.00987 1.01485 1.01487 1.01491
Alpha virt. eigenvalues -- 1.01494 1.01494 1.01497 1.01499 1.01501
Alpha virt. eigenvalues -- 1.01610 1.01612 1.01616 1.01617 1.01619
Alpha virt. eigenvalues -- 1.01872 1.01873 1.01874 1.01876 1.02096
Alpha virt. eigenvalues -- 1.03278 1.03280 1.03281 1.03284 1.03286
Alpha virt. eigenvalues -- 1.03489 1.03495 1.03496 1.03499 1.03674
Alpha virt. eigenvalues -- 1.03678 1.03682 1.03851 1.03853 1.03857
Alpha virt. eigenvalues -- 1.04506 1.04509 1.04511 1.04514 1.04517
Alpha virt. eigenvalues -- 1.05147 1.05151 1.05155 1.05175 1.05177
Alpha virt. eigenvalues -- 1.05181 1.05183 1.05186 1.05825 1.05829
Alpha virt. eigenvalues -- 1.05832 1.06556 1.06561 1.06562 1.06569
Alpha virt. eigenvalues -- 1.06573 1.06584 1.06585 1.06589 1.06597
Alpha virt. eigenvalues -- 1.07340 1.07341 1.07343 1.07610 1.07611
Alpha virt. eigenvalues -- 1.07620 1.07624 1.08495 1.11718 1.11720
Alpha virt. eigenvalues -- 1.11722 1.11724 1.11731 1.11737 1.11740
Alpha virt. eigenvalues -- 1.11741 1.11745 1.11747 1.12018 1.12022
Alpha virt. eigenvalues -- 1.12030 1.13522 1.13529 1.13539 1.14599
Alpha virt. eigenvalues -- 1.14599 1.14603 1.14604 1.14935 1.14940
Alpha virt. eigenvalues -- 1.14944 1.15524 1.15533 1.15536 1.15543
Alpha virt. eigenvalues -- 1.15554 1.16086 1.16089 1.16091 1.16111
Alpha virt. eigenvalues -- 1.16112 1.16117 1.16120 1.17580 1.17735
Alpha virt. eigenvalues -- 1.17737 1.17741 1.17959 1.17963 1.17967
Alpha virt. eigenvalues -- 1.18050 1.18050 1.18055 1.18058 1.18060
Alpha virt. eigenvalues -- 1.19896 1.19896 1.19898 1.19900 1.19902
Alpha virt. eigenvalues -- 1.19905 1.19907 1.19909 1.20233 1.20236
Alpha virt. eigenvalues -- 1.20238 1.20241 1.20346 1.20357 1.20364
Alpha virt. eigenvalues -- 1.20805 1.20808 1.20810 1.20815 1.20815
Alpha virt. eigenvalues -- 1.20949 1.20951 1.20955 1.20959 1.21768
Alpha virt. eigenvalues -- 1.21769 1.21776 1.21779 1.21781 1.22600
Alpha virt. eigenvalues -- 1.22710 1.22723 1.22725 1.22730 1.22731
Alpha virt. eigenvalues -- 1.22807 1.22810 1.22817 1.22886 1.22888
Alpha virt. eigenvalues -- 1.22893 1.22992 1.22994 1.22997 1.22999
Alpha virt. eigenvalues -- 1.23453 1.23455 1.23459 1.24176 1.24177
Alpha virt. eigenvalues -- 1.24180 1.24909 1.24913 1.24917 1.24918
Alpha virt. eigenvalues -- 1.24920 1.25675 1.25681 1.25685 1.25686
Alpha virt. eigenvalues -- 1.25687 1.25688 1.25689 1.25692 1.25694
Alpha virt. eigenvalues -- 1.26010 1.26010 1.26011 1.26014 1.26020
Alpha virt. eigenvalues -- 1.26026 1.26026 1.26030 1.26037 1.26592
Alpha virt. eigenvalues -- 1.26594 1.26599 1.26914 1.26920 1.26921
Alpha virt. eigenvalues -- 1.27011 1.27014 1.27019 1.27022 1.27457
Alpha virt. eigenvalues -- 1.27458 1.27460 1.27569 1.27571 1.27581
Alpha virt. eigenvalues -- 1.27716 1.27717 1.27721 1.27726 1.27728
Alpha virt. eigenvalues -- 1.28061 1.28074 1.28082 1.28085 1.28090
Alpha virt. eigenvalues -- 1.28919 1.28923 1.28924 1.28931 1.28942
Alpha virt. eigenvalues -- 1.29090 1.29099 1.29101 1.29107 1.29108
Alpha virt. eigenvalues -- 1.29111 1.29116 1.29505 1.29509 1.29517
Alpha virt. eigenvalues -- 1.30754 1.30756 1.30760 1.30764 1.30859
Alpha virt. eigenvalues -- 1.30865 1.30869 1.33013 1.33021 1.33024
Alpha virt. eigenvalues -- 1.33031 1.33217 1.33221 1.33224 1.33225
Alpha virt. eigenvalues -- 1.33229 1.33773 1.33781 1.33785 1.34044
Alpha virt. eigenvalues -- 1.34047 1.34052 1.34056 1.34059 1.34564
Alpha virt. eigenvalues -- 1.34573 1.34579 1.34580 1.35319 1.35323
Alpha virt. eigenvalues -- 1.35328 1.35334 1.35426 1.35429 1.35438
Alpha virt. eigenvalues -- 1.36075 1.36081 1.36088 1.36090 1.36096
Alpha virt. eigenvalues -- 1.36637 1.36645 1.36647 1.36653 1.36861
Alpha virt. eigenvalues -- 1.36866 1.36871 1.37415 1.37417 1.37422
Alpha virt. eigenvalues -- 1.37878 1.37881 1.37883 1.37886 1.37888
Alpha virt. eigenvalues -- 1.37889 1.37892 1.37895 1.37896 1.37904
Alpha virt. eigenvalues -- 1.38012 1.38022 1.38029 1.38035 1.38211
Alpha virt. eigenvalues -- 1.38287 1.38298 1.38301 1.38702 1.38862
Alpha virt. eigenvalues -- 1.38862 1.38866 1.38868 1.38870 1.39108
Alpha virt. eigenvalues -- 1.39111 1.39122 1.39897 1.39903 1.39910
Alpha virt. eigenvalues -- 1.40728 1.40738 1.40740 1.40746 1.41015
Alpha virt. eigenvalues -- 1.41017 1.41021 1.41027 1.41028 1.41371
Alpha virt. eigenvalues -- 1.41382 1.41387 1.41733 1.41735 1.41739
Alpha virt. eigenvalues -- 1.41742 1.41750 1.42787 1.42790 1.42791
Alpha virt. eigenvalues -- 1.42885 1.42888 1.42892 1.42894 1.43054
Alpha virt. eigenvalues -- 1.43069 1.43083 1.43178 1.43184 1.43188
Alpha virt. eigenvalues -- 1.43454 1.43460 1.43461 1.43467 1.43472
Alpha virt. eigenvalues -- 1.43477 1.43478 1.43483 1.43486 1.44297
Alpha virt. eigenvalues -- 1.44312 1.44315 1.44320 1.44326 1.44426
Alpha virt. eigenvalues -- 1.44431 1.44442 1.44448 1.44940 1.44945
Alpha virt. eigenvalues -- 1.44948 1.45452 1.45457 1.45461 1.45464
Alpha virt. eigenvalues -- 1.45470 1.45918 1.45923 1.45925 1.45934
Alpha virt. eigenvalues -- 1.46670 1.46674 1.46679 1.46681 1.46687
Alpha virt. eigenvalues -- 1.46764 1.46770 1.46775 1.46777 1.46782
Alpha virt. eigenvalues -- 1.47301 1.47704 1.47713 1.47715 1.47717
Alpha virt. eigenvalues -- 1.48431 1.48438 1.48444 1.48738 1.48741
Alpha virt. eigenvalues -- 1.48742 1.48743 1.48745 1.49044 1.49051
Alpha virt. eigenvalues -- 1.49052 1.49826 1.49832 1.49833 1.50039
Alpha virt. eigenvalues -- 1.50045 1.50054 1.50060 1.50064 1.50133
Alpha virt. eigenvalues -- 1.50135 1.50136 1.50142 1.51329 1.51332
Alpha virt. eigenvalues -- 1.51336 1.51440 1.51441 1.51444 1.51717
Alpha virt. eigenvalues -- 1.51720 1.51727 1.52557 1.52560 1.52565
Alpha virt. eigenvalues -- 1.52566 1.52570 1.53204 1.53207 1.53208
Alpha virt. eigenvalues -- 1.53656 1.53657 1.53661 1.53669 1.53722
Alpha virt. eigenvalues -- 1.53727 1.53733 1.53737 1.53741 1.54140
Alpha virt. eigenvalues -- 1.54142 1.54147 1.54148 1.54348 1.54351
Alpha virt. eigenvalues -- 1.54364 1.54675 1.54676 1.54679 1.54680
Alpha virt. eigenvalues -- 1.54687 1.55378 1.55384 1.55394 1.56143
Alpha virt. eigenvalues -- 1.56146 1.56150 1.56156 1.56159 1.56477
Alpha virt. eigenvalues -- 1.56479 1.56484 1.56777 1.56781 1.56783
Alpha virt. eigenvalues -- 1.56785 1.56788 1.57841 1.57847 1.57849
Alpha virt. eigenvalues -- 1.58184 1.58188 1.58190 1.58192 1.58293
Alpha virt. eigenvalues -- 1.58297 1.58301 1.58304 1.58578 1.58583
Alpha virt. eigenvalues -- 1.58587 1.58825 1.58865 1.58871 1.58876
Alpha virt. eigenvalues -- 1.58879 1.58883 1.59629 1.59632 1.59637
Alpha virt. eigenvalues -- 1.59642 1.59647 1.59777 1.59779 1.59793
Alpha virt. eigenvalues -- 1.59963 1.59969 1.59972 1.59975 1.59993
Alpha virt. eigenvalues -- 1.59997 1.60001 1.60003 1.60006 1.60246
Alpha virt. eigenvalues -- 1.60250 1.60254 1.60525 1.60528 1.60533
Alpha virt. eigenvalues -- 1.60535 1.61621 1.61633 1.61638 1.61643
Alpha virt. eigenvalues -- 1.61647 1.61730 1.61731 1.61744 1.61746
Alpha virt. eigenvalues -- 1.61845 1.61848 1.61851 1.61909 1.61913
Alpha virt. eigenvalues -- 1.61926 1.62431 1.62436 1.62437 1.62442
Alpha virt. eigenvalues -- 1.62453 1.62454 1.62460 1.62966 1.63037
Alpha virt. eigenvalues -- 1.63046 1.63072 1.63685 1.63692 1.63700
Alpha virt. eigenvalues -- 1.63702 1.64106 1.64114 1.64121 1.64196
Alpha virt. eigenvalues -- 1.64200 1.64209 1.64210 1.64289 1.64296
Alpha virt. eigenvalues -- 1.64296 1.64299 1.64303 1.64594 1.64596
Alpha virt. eigenvalues -- 1.64598 1.64601 1.64603 1.65557 1.65558
Alpha virt. eigenvalues -- 1.65560 1.65562 1.65564 1.65711 1.65715
Alpha virt. eigenvalues -- 1.65717 1.65720 1.66308 1.66327 1.66328
Alpha virt. eigenvalues -- 1.66336 1.66345 1.66351 1.66550 1.66556
Alpha virt. eigenvalues -- 1.66564 1.66571 1.66751 1.66763 1.66773
Alpha virt. eigenvalues -- 1.67541 1.67858 1.67868 1.67872 1.67877
Alpha virt. eigenvalues -- 1.67935 1.67941 1.67945 1.67956 1.67970
Alpha virt. eigenvalues -- 1.68331 1.68345 1.68352 1.68358 1.68910
Alpha virt. eigenvalues -- 1.68915 1.68926 1.69190 1.69198 1.69204
Alpha virt. eigenvalues -- 1.69550 1.69552 1.69555 1.69557 1.69564
Alpha virt. eigenvalues -- 1.69654 1.69664 1.69669 1.70895 1.70900
Alpha virt. eigenvalues -- 1.70906 1.71323 1.71328 1.71331 1.71332
Alpha virt. eigenvalues -- 1.71337 1.73105 1.73473 1.73481 1.73489
Alpha virt. eigenvalues -- 1.73494 1.73501 1.73506 1.73512 1.73513
Alpha virt. eigenvalues -- 1.74519 1.74529 1.74533 1.74542 1.74543
Alpha virt. eigenvalues -- 1.75188 1.75192 1.75198 1.75519 1.75523
Alpha virt. eigenvalues -- 1.75529 1.75531 1.75538 1.75651 1.75660
Alpha virt. eigenvalues -- 1.75662 1.75669 1.75676 1.76571 1.76576
Alpha virt. eigenvalues -- 1.76581 1.77588 1.77597 1.77601 1.77613
Alpha virt. eigenvalues -- 1.77731 1.77736 1.77741 1.77743 1.77748
Alpha virt. eigenvalues -- 1.77750 1.77756 1.77761 1.79675 1.79680
Alpha virt. eigenvalues -- 1.79692 1.79700 1.80667 1.80673 1.80684
Alpha virt. eigenvalues -- 1.80768 1.80780 1.80783 1.80784 1.80789
Alpha virt. eigenvalues -- 1.81163 1.81166 1.81168 1.81170 1.81174
Alpha virt. eigenvalues -- 1.81482 1.81491 1.81493 1.82027 1.82029
Alpha virt. eigenvalues -- 1.82035 1.82040 1.82306 1.82310 1.82315
Alpha virt. eigenvalues -- 1.82317 1.82381 1.82391 1.82395 1.83021
Alpha virt. eigenvalues -- 1.83527 1.83529 1.83537 1.83540 1.83566
Alpha virt. eigenvalues -- 1.83635 1.83643 1.83684 1.83797 1.83800
Alpha virt. eigenvalues -- 1.83803 1.83805 1.83815 1.85084 1.85090
Alpha virt. eigenvalues -- 1.85096 1.85102 1.85714 1.85722 1.85728
Alpha virt. eigenvalues -- 1.85884 1.85887 1.85888 1.85895 1.85900
Alpha virt. eigenvalues -- 1.86239 1.86241 1.86247 1.86689 1.86698
Alpha virt. eigenvalues -- 1.86701 1.86706 1.86711 1.87021 1.87032
Alpha virt. eigenvalues -- 1.87033 1.87791 1.87793 1.87803 1.87811
Alpha virt. eigenvalues -- 1.88868 1.88871 1.88883 1.89340 1.89346
Alpha virt. eigenvalues -- 1.89351 1.89354 1.89810 1.89821 1.89832
Alpha virt. eigenvalues -- 1.89836 1.90430 1.90441 1.90456 1.91383
Alpha virt. eigenvalues -- 1.91391 1.91400 1.91688 1.91693 1.91697
Alpha virt. eigenvalues -- 1.91701 1.91709 1.92051 1.92058 1.92060
Alpha virt. eigenvalues -- 1.92100 1.92107 1.92111 1.92121 1.92900
Alpha virt. eigenvalues -- 1.92901 1.92903 1.92910 1.92915 1.93279
Alpha virt. eigenvalues -- 1.93283 1.93284 1.93291 1.93295 1.93355
Alpha virt. eigenvalues -- 1.93368 1.93374 1.93383 1.93812 1.93818
Alpha virt. eigenvalues -- 1.93826 1.93836 1.94490 1.94508 1.94513
Alpha virt. eigenvalues -- 1.94651 1.94667 1.94676 1.94691 1.94697
Alpha virt. eigenvalues -- 1.94797 1.94806 1.94811 1.94821 1.95185
Alpha virt. eigenvalues -- 1.96069 1.96072 1.96081 1.96610 1.96613
Alpha virt. eigenvalues -- 1.96622 1.96623 1.96668 1.96675 1.96679
Alpha virt. eigenvalues -- 1.96683 1.96685 1.96819 1.96825 1.96829
Alpha virt. eigenvalues -- 1.96839 1.96843 1.97068 1.97071 1.97078
Alpha virt. eigenvalues -- 1.97576 1.97578 1.97581 1.97593 1.97597
Alpha virt. eigenvalues -- 1.97801 1.97810 1.97813 1.99094 1.99097
Alpha virt. eigenvalues -- 1.99111 1.99274 1.99282 1.99286 1.99796
Alpha virt. eigenvalues -- 1.99808 1.99830 1.99839 1.99999 2.00002
Alpha virt. eigenvalues -- 2.00009 2.00575 2.00578 2.00582 2.00586
Alpha virt. eigenvalues -- 2.00590 2.01020 2.01227 2.01237 2.01248
Alpha virt. eigenvalues -- 2.01447 2.01450 2.01458 2.01462 2.01488
Alpha virt. eigenvalues -- 2.01491 2.01497 2.01504 2.01510 2.01790
Alpha virt. eigenvalues -- 2.01799 2.01803 2.01805 2.01815 2.01816
Alpha virt. eigenvalues -- 2.01830 2.01841 2.02691 2.02702 2.02708
Alpha virt. eigenvalues -- 2.03164 2.03171 2.03172 2.03175 2.03178
Alpha virt. eigenvalues -- 2.03643 2.03660 2.03688 2.03817 2.03824
Alpha virt. eigenvalues -- 2.03835 2.04660 2.04664 2.04669 2.04672
Alpha virt. eigenvalues -- 2.04676 2.04924 2.04930 2.04938 2.04940
Alpha virt. eigenvalues -- 2.04949 2.04950 2.04954 2.04962 2.04964
Alpha virt. eigenvalues -- 2.05268 2.05578 2.05586 2.05588 2.05593
Alpha virt. eigenvalues -- 2.05980 2.05998 2.06005 2.06324 2.06335
Alpha virt. eigenvalues -- 2.06336 2.06338 2.06347 2.06710 2.06714
Alpha virt. eigenvalues -- 2.06726 2.06901 2.06911 2.06918 2.06919
Alpha virt. eigenvalues -- 2.06927 2.06927 2.06930 2.06933 2.06939
Alpha virt. eigenvalues -- 2.07091 2.07098 2.07116 2.07764 2.07780
Alpha virt. eigenvalues -- 2.07785 2.07790 2.07797 2.08570 2.08692
Alpha virt. eigenvalues -- 2.08699 2.08703 2.08708 2.08713 2.09010
Alpha virt. eigenvalues -- 2.09023 2.09029 2.09115 2.09120 2.09123
Alpha virt. eigenvalues -- 2.09133 2.09291 2.09317 2.09325 2.10021
Alpha virt. eigenvalues -- 2.10028 2.10046 2.10052 2.10057 2.10126
Alpha virt. eigenvalues -- 2.10142 2.10147 2.10256 2.10263 2.10272
Alpha virt. eigenvalues -- 2.10289 2.11143 2.11159 2.11169 2.11654
Alpha virt. eigenvalues -- 2.11659 2.11668 2.11673 2.11680 2.11872
Alpha virt. eigenvalues -- 2.11879 2.11887 2.11895 2.12130 2.12137
Alpha virt. eigenvalues -- 2.12143 2.12146 2.12150 2.12175 2.12191
Alpha virt. eigenvalues -- 2.12199 2.12394 2.12402 2.12409 2.13916
Alpha virt. eigenvalues -- 2.13920 2.13926 2.13929 2.15018 2.15020
Alpha virt. eigenvalues -- 2.15027 2.15030 2.15036 2.15043 2.15045
Alpha virt. eigenvalues -- 2.15056 2.15073 2.15085 2.15090 2.15445
Alpha virt. eigenvalues -- 2.15450 2.15452 2.15456 2.15475 2.15864
Alpha virt. eigenvalues -- 2.15867 2.15878 2.15887 2.16723 2.16732
Alpha virt. eigenvalues -- 2.16744 2.16752 2.17459 2.17465 2.17471
Alpha virt. eigenvalues -- 2.17613 2.17616 2.17625 2.17922 2.17923
Alpha virt. eigenvalues -- 2.17926 2.17930 2.17933 2.18725 2.18728
Alpha virt. eigenvalues -- 2.18731 2.19766 2.19780 2.19784 2.19790
Alpha virt. eigenvalues -- 2.19798 2.19825 2.19830 2.19833 2.19842
Alpha virt. eigenvalues -- 2.19945 2.19951 2.19956 2.19966 2.19992
Alpha virt. eigenvalues -- 2.20675 2.20686 2.20699 2.21644 2.21648
Alpha virt. eigenvalues -- 2.21653 2.21911 2.21921 2.21927 2.22118
Alpha virt. eigenvalues -- 2.22125 2.22135 2.22140 2.22142 2.22145
Alpha virt. eigenvalues -- 2.22148 2.22152 2.22164 2.22169 2.22251
Alpha virt. eigenvalues -- 2.22262 2.22277 2.22284 2.22772 2.22776
Alpha virt. eigenvalues -- 2.22780 2.22785 2.22791 2.22975 2.22978
Alpha virt. eigenvalues -- 2.22988 2.23169 2.23174 2.23176 2.23180
Alpha virt. eigenvalues -- 2.25001 2.25004 2.25013 2.25014 2.25016
Alpha virt. eigenvalues -- 2.25323 2.25329 2.25334 2.25341 2.26379
Alpha virt. eigenvalues -- 2.26383 2.26391 2.28469 2.28487 2.28493
Alpha virt. eigenvalues -- 2.28503 2.29048 2.29054 2.29057 2.30048
Alpha virt. eigenvalues -- 2.30052 2.30060 2.30102 2.30106 2.30110
Alpha virt. eigenvalues -- 2.30116 2.30117 2.30443 2.30451 2.30457
Alpha virt. eigenvalues -- 2.31096 2.31097 2.31103 2.31107 2.31508
Alpha virt. eigenvalues -- 2.31522 2.31524 2.31528 2.32321 2.32323
Alpha virt. eigenvalues -- 2.32328 2.32333 2.32338 2.33735 2.33742
Alpha virt. eigenvalues -- 2.33743 2.33750 2.33755 2.34351 2.34357
Alpha virt. eigenvalues -- 2.34360 2.34362 2.34365 2.34775 2.34781
Alpha virt. eigenvalues -- 2.34787 2.37063 2.37064 2.37068 2.37080
Alpha virt. eigenvalues -- 2.37085 2.37211 2.37219 2.37225 2.37233
Alpha virt. eigenvalues -- 2.37859 2.37863 2.37870 2.39226 2.39231
Alpha virt. eigenvalues -- 2.39238 2.39248 2.40595 2.40599 2.40605
Alpha virt. eigenvalues -- 2.40726 2.40734 2.40744 2.40745 2.40751
Alpha virt. eigenvalues -- 2.41695 2.41701 2.41705 2.41711 2.42128
Alpha virt. eigenvalues -- 2.42137 2.42143 2.42472 2.42475 2.42476
Alpha virt. eigenvalues -- 2.42490 2.43152 2.43153 2.43159 2.45467
Alpha virt. eigenvalues -- 2.45475 2.45480 2.45488 2.45491 2.45666
Alpha virt. eigenvalues -- 2.45669 2.45676 2.46397 2.46403 2.46406
Alpha virt. eigenvalues -- 2.46407 2.48283 2.48286 2.48293 2.49009
Alpha virt. eigenvalues -- 2.49011 2.49014 2.49022 2.49035 2.49313
Alpha virt. eigenvalues -- 2.49320 2.49324 2.49331 2.50743 2.50748
Alpha virt. eigenvalues -- 2.50756 2.50760 2.50770 2.52760 2.52773
Alpha virt. eigenvalues -- 2.52781 2.52790 2.52794 2.53383 2.53394
Alpha virt. eigenvalues -- 2.53396 2.53402 2.53409 2.53793 2.53796
Alpha virt. eigenvalues -- 2.53800 2.53805 2.53813 2.54675 2.54676
Alpha virt. eigenvalues -- 2.54698 2.55777 2.55780 2.55785 2.55951
Alpha virt. eigenvalues -- 2.56013 2.56022 2.56026 2.56029 2.56056
Alpha virt. eigenvalues -- 2.56068 2.56076 2.56081 2.56205 2.56213
Alpha virt. eigenvalues -- 2.56223 2.56225 2.56234 2.57054 2.57058
Alpha virt. eigenvalues -- 2.57060 2.57380 2.57640 2.57645 2.57649
Alpha virt. eigenvalues -- 2.57653 2.57654 2.57659 2.57662 2.57665
Alpha virt. eigenvalues -- 2.57987 2.57999 2.58003 2.58883 2.58886
Alpha virt. eigenvalues -- 2.58888 2.59204 2.59214 2.59222 2.59226
Alpha virt. eigenvalues -- 2.59235 2.60237 2.60247 2.60252 2.60262
Alpha virt. eigenvalues -- 2.60722 2.60728 2.60737 2.60778 2.60783
Alpha virt. eigenvalues -- 2.60787 2.60831 2.60837 2.60841 2.60847
Alpha virt. eigenvalues -- 2.60855 2.61720 2.61729 2.61735 2.62010
Alpha virt. eigenvalues -- 2.62027 2.62037 2.62051 2.62196 2.62198
Alpha virt. eigenvalues -- 2.62214 2.62248 2.62256 2.62263 2.62406
Alpha virt. eigenvalues -- 2.62412 2.62420 2.62421 2.62428 2.62699
Alpha virt. eigenvalues -- 2.62703 2.62709 2.62717 2.62722 2.62922
Alpha virt. eigenvalues -- 2.62926 2.62932 2.63028 2.63034 2.63039
Alpha virt. eigenvalues -- 2.63370 2.63387 2.63392 2.63396 2.63912
Alpha virt. eigenvalues -- 2.64953 2.64963 2.64970 2.64973 2.65188
Alpha virt. eigenvalues -- 2.65204 2.65209 2.65218 2.65229 2.65484
Alpha virt. eigenvalues -- 2.65493 2.65502 2.65507 2.65520 2.65721
Alpha virt. eigenvalues -- 2.65724 2.65732 2.65737 2.65742 2.65747
Alpha virt. eigenvalues -- 2.65754 2.65903 2.65908 2.65914 2.65923
Alpha virt. eigenvalues -- 2.66138 2.66142 2.66152 2.67246 2.67256
Alpha virt. eigenvalues -- 2.67259 2.67270 2.67286 2.68042 2.68051
Alpha virt. eigenvalues -- 2.68053 2.68057 2.68070 2.68900 2.68913
Alpha virt. eigenvalues -- 2.68915 2.69079 2.69087 2.69092 2.69104
Alpha virt. eigenvalues -- 2.69115 2.69446 2.69451 2.69474 2.69482
Alpha virt. eigenvalues -- 2.69990 2.70000 2.70002 2.70013 2.70020
Alpha virt. eigenvalues -- 2.70299 2.70302 2.70320 2.71317 2.71318
Alpha virt. eigenvalues -- 2.71321 2.71330 2.71337 2.72773 2.72780
Alpha virt. eigenvalues -- 2.72791 2.72797 2.72874 2.73503 2.73517
Alpha virt. eigenvalues -- 2.73522 2.75103 2.75112 2.75115 2.75117
Alpha virt. eigenvalues -- 2.75492 2.75502 2.75511 2.75513 2.75521
Alpha virt. eigenvalues -- 2.75647 2.75657 2.75659 2.76762 2.76770
Alpha virt. eigenvalues -- 2.76773 2.76859 2.76872 2.76884 2.77106
Alpha virt. eigenvalues -- 2.77110 2.77123 2.77520 2.77529 2.77532
Alpha virt. eigenvalues -- 2.77535 2.77737 2.77745 2.77748 2.77754
Alpha virt. eigenvalues -- 2.77767 2.78863 2.78873 2.78884 2.78888
Alpha virt. eigenvalues -- 2.78893 2.79538 2.79549 2.79555 2.79582
Alpha virt. eigenvalues -- 2.79587 2.79588 2.79599 2.79609 2.79612
Alpha virt. eigenvalues -- 2.79621 2.80582 2.80591 2.80593 2.80603
Alpha virt. eigenvalues -- 2.81960 2.81968 2.81972 2.81976 2.81982
Alpha virt. eigenvalues -- 2.82006 2.82010 2.82013 2.82016 2.82023
Alpha virt. eigenvalues -- 2.82524 2.82527 2.82529 2.82537 2.82712
Alpha virt. eigenvalues -- 2.82714 2.82720 2.82726 2.82732 2.83117
Alpha virt. eigenvalues -- 2.83129 2.83136 2.83150 2.83854 2.83861
Alpha virt. eigenvalues -- 2.83873 2.84648 2.84650 2.84656 2.84667
Alpha virt. eigenvalues -- 2.84672 2.85579 2.85758 2.85772 2.85782
Alpha virt. eigenvalues -- 2.85784 2.85791 2.86575 2.86582 2.86591
Alpha virt. eigenvalues -- 2.86598 2.87189 2.87194 2.87206 2.87313
Alpha virt. eigenvalues -- 2.87316 2.87324 2.88565 2.88578 2.88583
Alpha virt. eigenvalues -- 2.88589 2.88799 2.88802 2.88809 2.89469
Alpha virt. eigenvalues -- 2.89481 2.89495 2.89511 2.91393 2.91397
Alpha virt. eigenvalues -- 2.91398 2.91412 2.91428 2.92574 2.92585
Alpha virt. eigenvalues -- 2.92586 2.92594 2.92790 2.92798 2.92824
Alpha virt. eigenvalues -- 2.93808 2.93814 2.93817 2.93821 2.93824
Alpha virt. eigenvalues -- 2.93892 2.93894 2.93899 2.93908 2.93916
Alpha virt. eigenvalues -- 2.93957 2.93964 2.93970 2.94327 2.94337
Alpha virt. eigenvalues -- 2.94343 2.94348 2.94350 2.95772 2.95808
Alpha virt. eigenvalues -- 2.95818 2.95911 2.95915 2.95924 2.97158
Alpha virt. eigenvalues -- 2.97166 2.97170 2.97185 2.98458 2.98465
Alpha virt. eigenvalues -- 2.98476 2.98489 2.98493 2.99428 2.99462
Alpha virt. eigenvalues -- 2.99474 2.99485 3.01576 3.01597 3.01604
Alpha virt. eigenvalues -- 3.01608 3.01614 3.04417 3.04426 3.04439
Alpha virt. eigenvalues -- 3.04446 3.06462 3.06477 3.06480 3.06659
Alpha virt. eigenvalues -- 3.09417 3.09422 3.09429 3.11086 3.11088
Alpha virt. eigenvalues -- 3.11101 3.11366 3.11371 3.11379 3.11382
Alpha virt. eigenvalues -- 3.11386 3.15102 3.15117 3.15140 3.15516
Alpha virt. eigenvalues -- 3.15525 3.15529 3.15538 3.16878 3.16888
Alpha virt. eigenvalues -- 3.16892 3.16903 3.16905 3.18303 3.18308
Alpha virt. eigenvalues -- 3.18314 3.19425 3.19438 3.19447 3.19664
Alpha virt. eigenvalues -- 3.19676 3.19686 3.19690 3.20486 3.24231
Alpha virt. eigenvalues -- 3.24245 3.24249 3.24256 3.24268 3.25473
Alpha virt. eigenvalues -- 3.25494 3.25499 3.25503 3.25515 3.25518
Alpha virt. eigenvalues -- 3.25523 3.25526 3.26644 3.26649 3.26662
Alpha virt. eigenvalues -- 3.26667 3.29254 3.29256 3.29256 3.32605
Alpha virt. eigenvalues -- 3.32615 3.32624 3.32640 3.36170 3.36181
Alpha virt. eigenvalues -- 3.36188 3.36561 3.36567 3.36578 3.36581
Alpha virt. eigenvalues -- 3.36588 3.37814 3.37819 3.37826 3.37832
Alpha virt. eigenvalues -- 3.37837 3.43878 3.43888 3.43894 3.43901
Alpha virt. eigenvalues -- 3.43908 3.44864 3.44873 3.44883 3.44892
Alpha virt. eigenvalues -- 3.49614 3.49631 3.49640 3.49653 3.52866
Alpha virt. eigenvalues -- 3.52876 3.52884 3.53111 3.53119 3.53134
Alpha virt. eigenvalues -- 3.53147 3.57901 3.57917 3.57923 3.60028
Alpha virt. eigenvalues -- 3.60032 3.60044 3.60056 3.60061 3.60712
Alpha virt. eigenvalues -- 3.60718 3.60735 3.60739 3.62310 3.62320
Alpha virt. eigenvalues -- 3.62339 3.68075 3.68077 3.68096 3.72687
Alpha virt. eigenvalues -- 3.94028 3.94336 3.94338 3.94342 3.94853
Alpha virt. eigenvalues -- 3.94856 3.94859 3.94863 3.94866 3.95320
Alpha virt. eigenvalues -- 3.95329 3.95330 3.95339 3.96325 3.96329
Alpha virt. eigenvalues -- 3.96333 3.96340 3.96344 3.96357 3.96360
Alpha virt. eigenvalues -- 3.97959 3.97965 3.97967 3.97974 3.97975
Alpha virt. eigenvalues -- 3.98279 3.98284 3.98290 3.98293 3.98298
Alpha virt. eigenvalues -- 3.99144 3.99150 3.99156 3.99504 3.99510
Alpha virt. eigenvalues -- 3.99513 4.00022 4.00026 4.00030 4.00248
Alpha virt. eigenvalues -- 4.00248 4.00252 4.00258 4.00853 4.00855
Alpha virt. eigenvalues -- 4.00859 4.00865 4.00868 4.02114 4.02211
Alpha virt. eigenvalues -- 4.02216 4.02223 4.02226 4.02230 4.02450
Alpha virt. eigenvalues -- 4.02452 4.02454 4.02627 4.02632 4.02634
Alpha virt. eigenvalues -- 4.02805 4.02807 4.02813 4.02815 4.03399
Alpha virt. eigenvalues -- 4.03403 4.03406 4.03409 4.03412 4.05415
Alpha virt. eigenvalues -- 4.05418 4.05429 4.05753 4.05758 4.05760
Alpha virt. eigenvalues -- 4.05762 4.05915 4.05921 4.05924 4.05990
Alpha virt. eigenvalues -- 4.05993 4.05994 4.05999 4.06001 4.07357
Alpha virt. eigenvalues -- 4.07361 4.07365 4.07370 4.08919 4.08925
Alpha virt. eigenvalues -- 4.08926 4.09376 4.09378 4.09381 4.09382
Alpha virt. eigenvalues -- 4.09384 4.09542 4.09543 4.09545 4.09549
Alpha virt. eigenvalues -- 4.10361 4.10363 4.10364 4.10366 4.10497
Alpha virt. eigenvalues -- 4.10500 4.10501 4.10504 4.10508 4.10850
Alpha virt. eigenvalues -- 4.10851 4.10856 4.12052 4.12054 4.12056
Alpha virt. eigenvalues -- 4.12923 4.12923 4.12925 4.12925 4.12930
Alpha virt. eigenvalues -- 4.16886 4.16887 4.16888 4.18862 4.18863
Alpha virt. eigenvalues -- 4.18869 4.23277 4.23280 4.23281 4.23282
Alpha virt. eigenvalues -- 4.23284 4.26339 4.26341 4.26342 4.26343
Alpha virt. eigenvalues -- 4.26344 4.26617 4.26618 4.26620 4.26622
Alpha virt. eigenvalues -- 4.26864 4.28663 4.28665 4.28669 4.28965
Alpha virt. eigenvalues -- 4.28967 4.28969 4.28972 4.28973 4.29431
Alpha virt. eigenvalues -- 4.29434 4.29436 4.32724 4.32725 4.32728
Alpha virt. eigenvalues -- 4.33025 4.33027 4.33028 4.33029 4.33879
Alpha virt. eigenvalues -- 4.33881 4.33883 4.33885 4.33887 4.36352
Alpha virt. eigenvalues -- 4.36353 4.36355 4.36361 4.37878 4.37879
Alpha virt. eigenvalues -- 4.37880 4.37884 4.37886 4.41379 4.41379
Alpha virt. eigenvalues -- 4.41382 4.41383 4.41387 4.42712 4.42714
Alpha virt. eigenvalues -- 4.42714 4.42715 4.47400 4.47407 4.47407
Alpha virt. eigenvalues -- 4.51263 4.51270 4.51271 4.54311 4.54315
Alpha virt. eigenvalues -- 4.54319 4.54320 4.54324 4.54425 4.54427
Alpha virt. eigenvalues -- 4.54432 4.55941 4.55944 4.55947 4.55948
Alpha virt. eigenvalues -- 4.62509 4.63728 4.63736 4.63740 4.65968
Alpha virt. eigenvalues -- 4.65969 4.65969 4.65974 4.70659 4.70664
Alpha virt. eigenvalues -- 4.70667 4.70669 4.70672 4.76246 4.76251
Alpha virt. eigenvalues -- 4.76257 4.85923 4.85925 4.85927 4.85935
Alpha virt. eigenvalues -- 4.85936 4.86024 4.86026 4.86031 4.94265
Alpha virt. eigenvalues -- 4.94271 4.94275 4.94280 4.94284 5.00821
Alpha virt. eigenvalues -- 5.00831 5.00836 5.00838 5.14966 5.14968
Alpha virt. eigenvalues -- 5.14977 5.14979 5.17073 5.17078 5.17080
Condensed to atoms (all electrons):
Mulliken charges:
1
1 C -0.075318
2 C -0.076034
3 C -0.075329
4 C -0.077473
5 C -0.075688
6 C -0.076544
7 C -0.075652
8 C -0.076500
9 C -0.076146
10 C -0.075884
11 C -0.075125
12 C -0.075934
13 C -0.075111
14 C -0.076200
15 C -0.075867
16 C -0.075698
17 C -0.075619
18 C -0.076417
19 C -0.076131
20 C -0.075982
21 C -0.075009
22 C -0.075819
23 C -0.076472
24 C -0.076346
25 C -0.075934
26 C -0.076008
27 C -0.076182
28 C -0.075929
29 C -0.075946
30 C -0.075787
31 C -0.074899
32 C -0.075709
33 C -0.077209
34 C -0.075216
35 C -0.076680
36 C -0.075729
37 C -0.076143
38 C -0.076808
39 C -0.075353
40 C -0.076591
41 C -0.076188
42 C -0.075952
43 C -0.075936
44 C -0.076166
45 C -0.075587
46 C -0.076485
47 C -0.076159
48 C -0.076372
49 C -0.075364
50 C -0.075317
51 C -0.075833
52 C -0.076137
53 C -0.076463
54 C -0.075688
55 C -0.075665
56 C -0.076050
57 C -0.076224
58 C -0.074870
59 C -0.075956
60 C -0.075661
61 C 0.002891
62 C 0.002749
63 C 0.003370
64 C 0.002610
65 C 0.001733
66 C 0.003077
67 C 0.002343
68 C 0.002926
69 C 0.002002
70 C 0.003071
71 C 0.003697
72 C 0.002620
73 C 0.002681
74 C 0.001916
75 C 0.002818
76 C 0.003048
77 C 0.002839
78 C 0.003252
79 C 0.003322
80 C 0.002236
81 C 0.002937
82 C 0.002015
83 C 0.002968
84 C 0.003065
85 C 0.002995
86 C 0.002769
87 C 0.002590
88 C 0.003125
89 C 0.002973
90 C 0.002348
91 C 0.002219
92 C 0.002955
93 C 0.002874
94 C 0.002937
95 C 0.002649
96 C 0.003265
97 C 0.003118
98 C 0.002949
99 C 0.002485
100 C 0.002560
101 C 0.002269
102 C 0.003333
103 C 0.003249
104 C 0.002834
105 C 0.002941
106 C 0.002913
107 C 0.001981
108 C 0.002616
109 C 0.002347
110 C 0.003969
111 C 0.002914
112 C 0.002459
113 C 0.002789
114 C 0.002348
115 C 0.003133
116 C 0.001857
117 C 0.002200
118 C 0.003497
119 C 0.002743
120 C 0.003216
121 C 0.003371
122 C 0.002383
123 C 0.002465
124 C 0.003875
125 C 0.002407
126 C 0.002833
127 C 0.003162
128 C 0.003333
129 C 0.002360
130 C 0.003519
131 C 0.002292
132 C 0.002204
133 C 0.002361
134 C 0.003476
135 C 0.002619
136 C 0.003269
137 C 0.002376
138 C 0.002307
139 C 0.002240
140 C 0.002371
141 C 0.002429
142 C 0.003390
143 C 0.003624
144 C 0.002523
145 C 0.002322
146 C 0.002690
147 C 0.002946
148 C 0.003535
149 C 0.002066
150 C 0.003937
151 C 0.003846
152 C 0.002422
153 C 0.002516
154 C 0.003237
155 C 0.002687
156 C 0.002614
157 C 0.003096
158 C 0.003309
159 C 0.002706
160 C 0.003796
161 C 0.001761
162 C 0.002680
163 C 0.003405
164 C 0.002583
165 C 0.003071
166 C 0.002526
167 C 0.002082
168 C 0.002642
169 C 0.003467
170 C 0.002379
171 C 0.002409
172 C 0.002179
173 C 0.002545
174 C 0.003670
175 C 0.003960
176 C 0.002134
177 C 0.003358
178 C 0.002582
179 C 0.002859
180 C 0.002469
181 C 0.070662
182 C 0.071523
183 C 0.070448
184 C 0.070442
185 C 0.069502
186 C 0.070205
187 C 0.070783
188 C 0.070979
189 C 0.070040
190 C 0.070419
191 C 0.070095
192 C 0.070162
193 C 0.069852
194 C 0.070032
195 C 0.070288
196 C 0.071082
197 C 0.070033
198 C 0.070560
199 C 0.070087
200 C 0.070898
201 C 0.069890
202 C 0.070694
203 C 0.071269
204 C 0.069647
205 C 0.069412
206 C 0.070289
207 C 0.070424
208 C 0.070243
209 C 0.070616
210 C 0.070006
211 C 0.071198
212 C 0.070119
213 C 0.070617
214 C 0.069799
215 C 0.070482
216 C 0.071540
217 C 0.070348
218 C 0.070696
219 C 0.070239
220 C 0.070208
221 C 0.069601
222 C 0.070385
223 C 0.069330
224 C 0.070363
225 C 0.070217
226 C 0.070070
227 C 0.070916
228 C 0.071641
229 C 0.069627
230 C 0.069666
231 C 0.068731
232 C 0.070929
233 C 0.070630
234 C 0.069437
235 C 0.070153
236 C 0.070547
237 C 0.071788
238 C 0.070872
239 C 0.070075
240 C 0.069407
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.075318
2 C -0.076034
3 C -0.075329
4 C -0.077473
5 C -0.075688
6 C -0.076544
7 C -0.075652
8 C -0.076500
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185 C 0.069502
186 C 0.070205
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188 C 0.070979
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190 C 0.070419
191 C 0.070095
192 C 0.070162
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196 C 0.071082
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199 C 0.070087
200 C 0.070898
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207 C 0.070424
208 C 0.070243
209 C 0.070616
210 C 0.070006
211 C 0.071198
212 C 0.070119
213 C 0.070617
214 C 0.069799
215 C 0.070482
216 C 0.071540
217 C 0.070348
218 C 0.070696
219 C 0.070239
220 C 0.070208
221 C 0.069601
222 C 0.070385
223 C 0.069330
224 C 0.070363
225 C 0.070217
226 C 0.070070
227 C 0.070916
228 C 0.071641
229 C 0.069627
230 C 0.069666
231 C 0.068731
232 C 0.070929
233 C 0.070630
234 C 0.069437
235 C 0.070153
236 C 0.070547
237 C 0.071788
238 C 0.070872
239 C 0.070075
240 C 0.069407
Electronic spatial extent (au): <R**2>= 258542.9252
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0003 Y= -0.0006 Z= -0.0001 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1278.2462 YY= -1278.2894 ZZ= -1278.3170
XY= 0.0312 XZ= 0.0096 YZ= -0.0114
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0380 YY= -0.0051 ZZ= -0.0328
XY= 0.0312 XZ= 0.0096 YZ= -0.0114
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0708 YYY= 0.0333 ZZZ= 0.0421 XYY= -0.0654
XXY= -0.0115 XXZ= -0.0610 XZZ= 0.0949 YZZ= -0.0513
YYZ= -0.0240 XYZ= 0.0121
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -128139.3430 YYYY= -128139.2872 ZZZZ= -128139.2349 XXXY= 0.8454
XXXZ= 0.3635 YYYX= 1.0943 YYYZ= -0.6982 ZZZX= 0.3220
ZZZY= -0.3256 XXYY= -42714.0762 XXZZ= -42714.1642 YYZZ= -42713.8778
XXYZ= 0.3822 YYXZ= 0.1332 ZZXY= 0.4075
N-N= 7.244844287875D+04 E-N=-1.660875476743D+05 KE= 9.071345381904D+03
Leave Link 601 at Tue Feb 14 12:54:51 2017, MaxMem= 16106127360 cpu: 149.9
(Enter /root/g09/l9999.exe)
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25,0\C,51,1.38485884,26,14.78794026,9,110.92277448,0\\Version=ES64L-G0
9RevE.01\State=1-A\HF=-9143.4173596\RMSD=4.333e-09\Dipole=-0.0002289,0
.0000996,0.0000199\Quadrupole=0.0388525,-0.0128552,-0.0259973,0.009319
5,0.0023721,-0.0098302\PG=C01 [X(C240)]\\@
ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB.
YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE.
-- GREG WETTSTEIN
Job cpu time: 0 days 16 hours 15 minutes 14.5 seconds.
File lengths (MBytes): RWF= 6935 Int= 0 D2E= 0 Chk= 647 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 14 12:54:52 2017.
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