Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385108/Gau-106434.inp" -scrdir="/scratch/webmo-1704971/385108/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 106435. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------------------------- C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate ---------------------------------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 5 B6 6 A5 4 D4 0 C 2 B7 3 A6 4 D5 0 H 8 B8 2 A7 3 D6 0 H 7 B9 8 A8 2 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 6 B15 5 A14 4 D13 0 H 16 B16 6 A15 5 D14 0 H 16 B17 17 A16 6 D15 0 C 16 B18 17 A17 18 D16 0 O 19 B19 16 A18 17 D17 0 O 19 B20 16 A19 17 D18 0 Cl 16 B21 17 A20 18 D19 0 Variables: B1 1.50977 B2 1.40451 B3 1.38442 B4 1.43164 B5 1.28863 B6 1.43023 B7 1.39774 B8 1.09064 B9 1.08618 B10 1.08612 B11 1.09004 B12 1.09554 B13 1.10026 B14 1.09775 B15 2.16043 B16 1.07411 B17 1.07252 B18 1.5396 B19 1.25649 B20 1.2511 B21 2.4347 A1 121.62621 A2 122.87808 A3 121.29087 A4 123.65929 A5 121.10669 A6 116.47356 A7 119.02979 A8 120.46714 A9 117.3913 A10 118.32229 A11 110.96404 A12 112.86073 A13 112.15021 A14 122.86116 A15 85.81435 A16 119.51964 A17 120.42891 A18 115.10977 A19 115.50336 A20 84.62305 D1 178.6187 D2 -0.28678 D3 179.84484 D4 179.29651 D5 -0.22702 D6 -179.65593 D7 -179.89301 D8 1.63713 D9 -179.70175 D10 168.16957 D11 -71.91211 D12 48.33161 D13 28.97433 D14 31.8543 D15 -76.1181 D16 176.34991 D17 -2.4865 D18 178.89049 D19 -81.64766 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509766 3 6 0 1.195918 0.000000 2.246254 4 6 0 1.226342 0.028027 3.630053 5 6 0 0.019768 0.065212 4.399731 6 8 0 -0.005223 0.089337 5.687895 7 6 0 -1.190218 0.059292 3.637193 8 6 0 -1.186507 0.025204 2.248174 9 1 0 -2.139805 0.020459 1.718359 10 1 0 -2.127880 0.076590 4.185174 11 1 0 2.165458 -0.007482 4.174521 12 1 0 2.143626 -0.032820 1.708704 13 1 0 -1.001289 -0.209735 -0.391964 14 1 0 0.314772 0.963735 -0.427443 15 1 0 0.675946 -0.759508 -0.413893 16 6 0 1.575844 0.960318 6.874943 17 1 0 1.705304 1.644950 6.057488 18 1 0 0.748981 1.088661 7.545854 19 6 0 2.517638 -0.246695 7.037782 20 8 0 3.380806 -0.375267 6.133799 21 8 0 2.297116 -0.971554 8.033370 22 17 0 2.665307 2.690518 8.196770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509766 0.000000 3 C 2.544775 1.404506 0.000000 4 C 3.831708 2.449555 1.384417 0.000000 5 C 4.400258 2.890768 2.454596 1.431644 0.000000 6 O 5.688599 4.179087 3.646315 2.399004 1.288632 7 C 3.827442 2.438459 2.762584 2.416772 1.430232 8 C 2.542188 1.397741 2.382559 2.780545 2.466960 9 H 2.744439 2.150046 3.377298 3.871121 3.443183 10 H 4.695681 3.419290 3.848754 3.400194 2.158369 11 H 4.702753 3.433684 2.158304 1.086115 2.158701 12 H 2.741510 2.153087 1.090040 2.129952 3.429578 13 H 1.095538 2.159431 3.439753 4.603856 4.906984 14 H 1.100261 2.186469 2.975544 4.262603 4.918941 15 H 1.097754 2.175826 2.814890 4.156518 4.927647 16 C 7.118310 5.673677 4.742500 3.394205 3.057656 17 H 6.504389 5.127933 4.182204 2.955720 2.843371 18 H 7.660683 6.179039 5.428692 4.084888 3.387815 19 C 7.478618 6.079335 4.976599 3.654522 3.646361 20 O 7.013856 5.740415 4.475217 3.327628 3.807570 21 O 8.411641 6.984130 5.970533 4.640574 4.411863 22 Cl 9.029385 7.684971 6.693775 5.478538 5.320584 6 7 8 9 10 6 O 0.000000 7 C 2.368648 0.000000 8 C 3.637474 1.389442 0.000000 9 H 4.507593 2.141296 1.090644 0.000000 10 H 2.600770 1.086183 2.154250 2.467482 0.000000 11 H 2.647929 3.399079 3.866206 4.956693 4.294174 12 H 4.523984 3.852540 3.374044 4.283773 4.938687 13 H 6.168166 4.042546 2.657034 2.408874 4.722433 14 H 6.185816 4.427672 3.208365 3.393993 5.294319 15 H 6.198091 4.534788 3.342320 3.617085 5.450864 16 C 2.160431 4.352696 5.469187 6.424931 4.661910 17 H 2.341459 4.093431 5.049456 6.020952 4.545174 18 H 2.240421 4.483048 5.739553 6.591346 4.538149 19 C 2.880961 5.040419 6.060937 7.075267 5.461018 20 O 3.446720 5.226485 6.009892 7.080244 5.860626 21 O 3.453623 5.705306 6.826247 7.781370 5.957165 22 Cl 4.493587 6.525194 7.571404 8.496359 6.774966 11 12 13 14 15 11 H 0.000000 12 H 2.466044 0.000000 13 H 5.560753 3.786105 0.000000 14 H 5.054342 2.983447 1.763606 0.000000 15 H 4.882390 2.680965 1.765177 1.760738 0.000000 16 C 2.928576 5.291382 7.798626 7.410476 7.542860 17 H 2.547123 4.681768 7.236085 6.667230 6.979954 18 H 3.817568 6.105332 8.231539 7.986089 8.171820 19 C 2.894739 5.346466 8.221030 7.877013 7.693001 20 O 2.334761 4.607532 7.862299 7.365012 7.094799 21 O 3.979634 6.395794 9.079983 8.902831 8.604034 22 Cl 4.869039 7.055758 9.778637 9.104057 9.487031 16 17 18 19 20 16 C 0.000000 17 H 1.074110 0.000000 18 H 1.072519 1.854520 0.000000 19 C 1.539601 2.280171 2.273644 0.000000 20 O 2.364523 2.625720 3.326182 1.256493 0.000000 21 O 2.365231 3.331733 2.622762 1.251099 2.266785 22 Cl 2.434697 2.567362 2.581074 3.161057 3.763885 21 22 21 O 0.000000 22 Cl 3.684161 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] Deg. of freedom 60 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 4.958000 0.469969 -0.941861 2 6 0 3.598145 0.132332 -0.379555 3 6 0 2.461001 0.894024 -0.694775 4 6 0 1.197556 0.591545 -0.216419 5 6 0 0.975680 -0.537231 0.635780 6 8 0 -0.178977 -0.858940 1.108900 7 6 0 2.142915 -1.300493 0.952886 8 6 0 3.398619 -0.966820 0.460526 9 1 0 4.254339 -1.583983 0.736854 10 1 0 2.017734 -2.159618 1.605594 11 1 0 0.341433 1.218259 -0.448646 12 1 0 2.575575 1.767780 -1.336343 13 1 0 5.745112 -0.093937 -0.429348 14 1 0 5.046494 0.239296 -2.014024 15 1 0 5.198404 1.535427 -0.832006 16 6 0 -2.029795 -0.414888 0.086768 17 1 0 -1.466845 -0.536786 -0.819842 18 1 0 -2.329392 -1.281364 0.643326 19 6 0 -2.334401 0.992248 0.632255 20 8 0 -1.839218 1.939106 -0.028826 21 8 0 -3.014550 1.027565 1.681730 22 17 0 -3.960424 -0.890061 -1.318449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410091 0.2656287 0.2616179 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4063718937 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. SCF Done: E(RB3LYP) = -1034.45906239 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0032 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.20647 -18.82726 -18.78286 -18.78267 -9.98257 Alpha occ. eigenvalues -- -9.98126 -9.97660 -9.96958 -9.94962 -9.94573 Alpha occ. eigenvalues -- -9.94280 -9.92750 -9.91593 -9.11951 -6.88016 Alpha occ. eigenvalues -- -6.87656 -6.87653 -0.74469 -0.73677 -0.65892 Alpha occ. eigenvalues -- -0.61857 -0.53968 -0.51156 -0.47514 -0.45124 Alpha occ. eigenvalues -- -0.42380 -0.37438 -0.34349 -0.26347 -0.24822 Alpha occ. eigenvalues -- -0.24007 -0.22906 -0.21924 -0.19223 -0.18913 Alpha occ. eigenvalues -- -0.18585 -0.16770 -0.15388 -0.14377 -0.13628 Alpha occ. eigenvalues -- -0.11825 -0.11133 -0.10943 -0.07875 -0.02544 Alpha occ. eigenvalues -- -0.02410 0.00093 0.00293 0.01222 0.02881 Alpha occ. eigenvalues -- 0.03350 0.04417 0.04659 Alpha virt. eigenvalues -- 0.15609 0.18158 0.19514 0.19657 0.20142 Alpha virt. eigenvalues -- 0.21183 0.21579 0.23288 0.23852 0.24608 Alpha virt. eigenvalues -- 0.25061 0.26063 0.26477 0.27155 0.27414 Alpha virt. eigenvalues -- 0.28074 0.28939 0.29580 0.30301 0.30635 Alpha virt. eigenvalues -- 0.31383 0.32152 0.32591 0.33068 0.33305 Alpha virt. eigenvalues -- 0.33493 0.34293 0.34478 0.35227 0.35942 Alpha virt. eigenvalues -- 0.36669 0.36739 0.37113 0.37721 0.38450 Alpha virt. eigenvalues -- 0.38951 0.39366 0.40005 0.40543 0.40998 Alpha virt. eigenvalues -- 0.41715 0.41920 0.42625 0.42783 0.43495 Alpha virt. eigenvalues -- 0.44223 0.45051 0.45608 0.46543 0.47098 Alpha virt. eigenvalues -- 0.47627 0.48724 0.49803 0.50349 0.51195 Alpha virt. eigenvalues -- 0.51301 0.52206 0.52395 0.52876 0.54478 Alpha virt. eigenvalues -- 0.55279 0.56712 0.57160 0.57907 0.58171 Alpha virt. eigenvalues -- 0.59221 0.59524 0.60434 0.61101 0.62167 Alpha virt. eigenvalues -- 0.63349 0.63884 0.65244 0.66374 0.67821 Alpha virt. eigenvalues -- 0.68952 0.70725 0.71342 0.72532 0.73091 Alpha virt. eigenvalues -- 0.73395 0.73948 0.74097 0.74664 0.75229 Alpha virt. eigenvalues -- 0.75386 0.75858 0.76091 0.77084 0.77330 Alpha virt. eigenvalues -- 0.77967 0.79456 0.79602 0.80667 0.81093 Alpha virt. eigenvalues -- 0.81713 0.82494 0.82950 0.84220 0.85058 Alpha virt. eigenvalues -- 0.85440 0.86471 0.86907 0.87714 0.88702 Alpha virt. eigenvalues -- 0.89868 0.91232 0.91970 0.93489 0.94598 Alpha virt. eigenvalues -- 0.95477 0.96025 0.96153 0.98118 0.98611 Alpha virt. eigenvalues -- 0.99520 1.00254 1.00753 1.01550 1.02045 Alpha virt. eigenvalues -- 1.03277 1.04333 1.05148 1.06125 1.06589 Alpha virt. eigenvalues -- 1.07647 1.08954 1.09422 1.11010 1.11797 Alpha virt. eigenvalues -- 1.12406 1.14134 1.14275 1.16910 1.18132 Alpha virt. eigenvalues -- 1.19525 1.21427 1.21825 1.24240 1.25385 Alpha virt. eigenvalues -- 1.27067 1.27928 1.30380 1.33707 1.34559 Alpha virt. eigenvalues -- 1.35701 1.37220 1.37433 1.38339 1.42331 Alpha virt. eigenvalues -- 1.43078 1.43626 1.44883 1.45381 1.46872 Alpha virt. eigenvalues -- 1.47359 1.48669 1.49389 1.49599 1.51732 Alpha virt. eigenvalues -- 1.51976 1.52576 1.54625 1.56270 1.57407 Alpha virt. eigenvalues -- 1.57959 1.58921 1.59870 1.61102 1.61671 Alpha virt. eigenvalues -- 1.62609 1.64619 1.65285 1.66933 1.70163 Alpha virt. eigenvalues -- 1.75818 1.77022 1.79943 1.82820 1.84523 Alpha virt. eigenvalues -- 1.86057 1.87942 1.89911 1.91606 1.92083 Alpha virt. eigenvalues -- 1.95064 1.95225 1.96290 1.98895 2.01016 Alpha virt. eigenvalues -- 2.01952 2.04151 2.05160 2.07132 2.07558 Alpha virt. eigenvalues -- 2.08967 2.12390 2.14478 2.14742 2.17402 Alpha virt. eigenvalues -- 2.17787 2.20228 2.24026 2.27963 2.34485 Alpha virt. eigenvalues -- 2.37634 2.38084 2.41829 2.43866 2.46009 Alpha virt. eigenvalues -- 2.49291 2.52094 2.53288 2.53891 2.54656 Alpha virt. eigenvalues -- 2.56045 2.58237 2.59341 2.61325 2.64814 Alpha virt. eigenvalues -- 2.67700 2.68975 2.70295 2.71033 2.72287 Alpha virt. eigenvalues -- 2.74149 2.76083 2.76778 2.80396 2.83411 Alpha virt. eigenvalues -- 2.85857 2.86364 2.89622 2.91309 2.91787 Alpha virt. eigenvalues -- 2.93112 2.96910 2.97925 2.99147 2.99240 Alpha virt. eigenvalues -- 3.00474 3.01793 3.03876 3.06464 3.09647 Alpha virt. eigenvalues -- 3.11159 3.11932 3.15426 3.16033 3.19606 Alpha virt. eigenvalues -- 3.20607 3.25627 3.26932 3.28922 3.31047 Alpha virt. eigenvalues -- 3.32531 3.33034 3.34545 3.37655 3.39168 Alpha virt. eigenvalues -- 3.40292 3.45761 3.47298 3.50380 3.54500 Alpha virt. eigenvalues -- 3.55730 3.57037 3.59065 3.59927 3.60722 Alpha virt. eigenvalues -- 3.62172 3.63824 3.64956 3.66309 3.67878 Alpha virt. eigenvalues -- 3.68611 3.69809 3.71036 3.72429 3.73524 Alpha virt. eigenvalues -- 3.75391 3.77157 3.79740 3.81012 3.81905 Alpha virt. eigenvalues -- 3.83630 3.83810 3.85611 3.86248 3.88665 Alpha virt. eigenvalues -- 3.89879 3.93184 3.95925 3.97301 4.01287 Alpha virt. eigenvalues -- 4.01753 4.02337 4.03390 4.07619 4.10138 Alpha virt. eigenvalues -- 4.15984 4.18025 4.19775 4.20573 4.29901 Alpha virt. eigenvalues -- 4.31677 4.32216 4.33385 4.38621 4.40228 Alpha virt. eigenvalues -- 4.42122 4.52681 4.60310 4.69353 4.76917 Alpha virt. eigenvalues -- 4.89761 5.00634 5.08469 5.38710 5.41267 Alpha virt. eigenvalues -- 5.42913 5.45276 5.51261 5.55146 5.71766 Alpha virt. eigenvalues -- 6.12987 6.27741 6.39754 7.09525 7.17127 Alpha virt. eigenvalues -- 7.17379 7.17811 7.20106 7.25658 7.34303 Alpha virt. eigenvalues -- 7.35295 7.41504 7.46261 7.54944 7.56160 Alpha virt. eigenvalues -- 7.60040 7.61491 7.66889 10.04064 23.91489 Alpha virt. eigenvalues -- 24.11500 24.14162 24.25569 24.29243 24.34792 Alpha virt. eigenvalues -- 24.38074 24.39181 24.43154 26.16733 26.17564 Alpha virt. eigenvalues -- 26.59271 50.29212 50.34396 50.35324 216.02295 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.20647 -18.82726 -18.78286 -18.78267 -9.98257 1 1 C 1S -0.00000 0.00000 0.00000 0.00000 0.56300 2 2S -0.00000 -0.00000 -0.00000 -0.00000 0.46296 3 2PX -0.00000 0.00001 0.00000 0.00001 0.00027 4 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00004 5 2PZ 0.00000 0.00001 0.00000 -0.00000 -0.00007 6 3S 0.00000 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-0.000558 0.494927 -0.008198 12 H -0.072842 0.079197 -0.000815 0.000172 -0.008198 0.666291 13 H 0.004082 0.017054 0.005639 -0.000101 0.000021 -0.000129 14 H 0.017502 0.012481 0.000509 0.000021 -0.000010 0.001486 15 H -0.008398 -0.016061 -0.000071 0.000021 -0.000026 0.002218 16 C 0.560129 0.005090 0.000208 -0.002260 0.001782 -0.000807 17 H -0.015540 0.005548 -0.000005 0.000054 -0.001409 0.000053 18 H -0.012616 -0.001454 -0.000001 0.000029 -0.000048 0.000003 19 C -0.315503 0.059475 -0.000117 0.000547 0.009527 0.000458 20 O -0.066886 -0.003529 -0.000002 0.000038 0.002293 0.000383 21 O 0.001531 0.000154 -0.000000 -0.000000 -0.000431 0.000001 22 Cl -0.039096 -0.001577 0.000004 -0.000024 0.000763 -0.000039 13 14 15 16 17 18 1 C 0.471429 0.330849 0.492269 0.002776 -0.001268 0.000178 2 C -0.096248 -0.016652 -0.128654 0.021412 -0.001615 0.001581 3 C -0.041117 -0.031577 0.046705 -0.380811 -0.028398 0.003762 4 C 0.012472 0.021444 -0.039136 -0.685044 0.077873 0.016318 5 C -0.005705 -0.001668 0.004883 0.386643 -0.024565 0.016877 6 O 0.000008 -0.000080 0.000024 0.093054 -0.042769 -0.033151 7 C 0.004082 0.017502 -0.008398 0.560129 -0.015540 -0.012616 8 C 0.017054 0.012481 -0.016061 0.005090 0.005548 -0.001454 9 H 0.005639 0.000509 -0.000071 0.000208 -0.000005 -0.000001 10 H -0.000101 0.000021 0.000021 -0.002260 0.000054 0.000029 11 H 0.000021 -0.000010 -0.000026 0.001782 -0.001409 -0.000048 12 H -0.000129 0.001486 0.002218 -0.000807 0.000053 0.000003 13 H 0.625807 -0.041839 -0.031300 0.000039 -0.000000 -0.000000 14 H -0.041839 0.678121 -0.061098 -0.000384 0.000003 0.000000 15 H -0.031300 -0.061098 0.646162 0.000266 -0.000001 -0.000000 16 C 0.000039 -0.000384 0.000266 5.835483 0.400071 0.397321 17 H -0.000000 0.000003 -0.000001 0.400071 0.576213 -0.035040 18 H -0.000000 0.000000 -0.000000 0.397321 -0.035040 0.582208 19 C -0.000011 0.000076 -0.000098 -0.190009 -0.006347 -0.035293 20 O -0.000000 0.000002 -0.000001 -0.093544 -0.016940 0.015143 21 O 0.000000 -0.000000 0.000000 -0.077647 0.010140 -0.013921 22 Cl 0.000000 -0.000000 0.000000 -0.042889 -0.064199 -0.058551 19 20 21 22 1 C -0.019246 0.003824 0.000045 0.000209 2 C -0.010256 -0.002927 -0.000357 -0.003846 3 C -0.207061 0.172837 0.005445 0.077003 4 C 0.532798 0.010590 0.016411 0.058538 5 C -0.263146 -0.077683 -0.038682 -0.104216 6 O -0.041710 0.003448 0.002007 0.036768 7 C -0.315503 -0.066886 0.001531 -0.039096 8 C 0.059475 -0.003529 0.000154 -0.001577 9 H -0.000117 -0.000002 -0.000000 0.000004 10 H 0.000547 0.000038 -0.000000 -0.000024 11 H 0.009527 0.002293 -0.000431 0.000763 12 H 0.000458 0.000383 0.000001 -0.000039 13 H -0.000011 -0.000000 0.000000 0.000000 14 H 0.000076 0.000002 -0.000000 -0.000000 15 H -0.000098 -0.000001 0.000000 0.000000 16 C -0.190009 -0.093544 -0.077647 -0.042889 17 H -0.006347 -0.016940 0.010140 -0.064199 18 H -0.035293 0.015143 -0.013921 -0.058551 19 C 5.166285 0.402157 0.476210 -0.096293 20 O 0.402157 8.337196 -0.081380 0.003522 21 O 0.476210 -0.081380 8.308407 -0.010018 22 Cl -0.096293 0.003522 -0.010018 17.918218 Mulliken charges: 1 1 C -0.593419 2 C 0.858037 3 C -0.582971 4 C 0.362163 5 C -0.008272 6 O -0.510394 7 C -0.299680 8 C -0.493490 9 H 0.017993 10 H 0.036084 11 H 0.164663 12 H 0.035544 13 H 0.079899 14 H 0.090815 15 H 0.092296 16 C -0.230880 17 H 0.168140 18 H 0.156654 19 C 0.537556 20 O -0.608540 21 O -0.597916 22 Cl -0.674279 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.330409 2 C 0.858037 3 C -0.547427 4 C 0.526826 5 C -0.008272 6 O -0.510394 7 C -0.263596 8 C -0.475498 16 C 0.093913 19 C 0.537556 20 O -0.608540 21 O -0.597916 22 Cl -0.674279 Electronic spatial extent (au): = 4307.2746 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6362 Y= -2.2237 Z= -1.3290 Tot= 14.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.0473 YY= -111.4787 ZZ= -112.0184 XY= 4.5408 XZ= -3.9429 YZ= -7.2028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5325 YY= 27.0361 ZZ= 26.4964 XY= 4.5408 XZ= -3.9429 YZ= -7.2028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 163.8085 YYY= -14.6851 ZZZ= -2.2169 XYY= 30.2176 XXY= 9.5137 XXZ= 45.5665 XZZ= 38.7536 YZZ= 1.7614 YYZ= 0.9119 XYZ= 31.2615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6641.8814 YYYY= -745.2578 ZZZZ= -669.5555 XXXY= -150.0820 XXXZ= -118.6840 YYYX= 36.3010 YYYZ= -20.6836 ZZZX= -9.2027 ZZZY= -21.1674 XXYY= -1089.3588 XXZZ= -1172.2639 YYZZ= -232.5227 XXYZ= -118.6777 YYXZ= -6.7863 ZZXY= -1.3060 N-N= 7.974063718937D+02 E-N=-4.062092743559D+03 KE= 1.031117093267D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.206470 137.005843 2 O -18.827261 29.127871 3 O -18.782861 29.128722 4 O -18.782668 29.128710 5 O -9.982567 15.954883 6 O -9.981265 15.960035 7 O -9.976598 15.957027 8 O -9.969582 15.961104 9 O -9.949624 15.952515 10 O -9.945734 15.953504 11 O -9.942796 15.953049 12 O -9.927496 15.952552 13 O -9.915929 15.951966 14 O -9.119515 21.498489 15 O -6.880162 20.542690 16 O -6.876564 20.548791 17 O -6.876534 20.548833 18 O -0.744692 2.525217 19 O -0.736765 2.565349 20 O -0.658923 2.853660 21 O -0.618573 1.510062 22 O -0.539680 1.464147 23 O -0.511561 1.584795 24 O -0.475136 2.569097 25 O -0.451244 1.751936 26 O -0.423796 2.111836 27 O -0.374379 1.414061 28 O -0.343487 1.477950 29 O -0.263473 1.275495 30 O -0.248216 1.249569 31 O -0.240065 1.778751 32 O -0.229056 0.939856 33 O -0.219238 1.444638 34 O -0.192233 1.254355 35 O -0.189132 1.308490 36 O -0.185852 1.271877 37 O -0.167701 1.759141 38 O -0.153876 2.003216 39 O -0.143770 1.204046 40 O -0.136276 1.656084 41 O -0.118253 2.088716 42 O -0.111332 1.660468 43 O -0.109430 1.762914 44 O -0.078753 1.471404 45 O -0.025441 1.440570 46 O -0.024100 1.684172 47 O 0.000935 2.169697 48 O 0.002933 2.173407 49 O 0.012222 2.314387 50 O 0.028806 2.313567 51 O 0.033503 2.258840 52 O 0.044169 2.431207 53 O 0.046592 1.688986 54 V 0.156094 0.236685 55 V 0.181582 0.219225 56 V 0.195137 0.457284 57 V 0.196569 0.292496 58 V 0.201423 1.595315 59 V 0.211835 0.993413 60 V 0.215792 0.271239 61 V 0.232885 0.271804 62 V 0.238519 0.286739 63 V 0.246081 1.035163 64 V 0.250611 0.445541 65 V 0.260626 0.356835 66 V 0.264770 0.342756 67 V 0.271545 0.332527 68 V 0.274141 0.398471 69 V 0.280737 0.338467 70 V 0.289388 0.308277 71 V 0.295797 0.339241 72 V 0.303011 0.391584 73 V 0.306352 0.288875 74 V 0.313829 0.331419 75 V 0.321523 0.365853 76 V 0.325905 0.490642 77 V 0.330676 0.393957 78 V 0.333055 0.392871 79 V 0.334932 0.388637 80 V 0.342932 0.392181 81 V 0.344781 0.594592 82 V 0.352271 0.536642 83 V 0.359415 0.373266 84 V 0.366691 0.660011 85 V 0.367390 0.557700 86 V 0.371126 1.690310 87 V 0.377210 0.682043 88 V 0.384502 0.610040 89 V 0.389512 0.514454 90 V 0.393659 0.605002 91 V 0.400050 0.690970 92 V 0.405432 0.493345 93 V 0.409977 0.949232 94 V 0.417148 0.593252 95 V 0.419197 0.893924 96 V 0.426255 0.680239 97 V 0.427830 0.633665 98 V 0.434953 0.913311 99 V 0.442228 0.627043 100 V 0.450505 0.594118 101 V 0.456082 0.765822 102 V 0.465435 0.890603 103 V 0.470981 0.809701 104 V 0.476271 0.759935 105 V 0.487237 0.966645 106 V 0.498032 0.817632 107 V 0.503487 1.119539 108 V 0.511951 1.273095 109 V 0.513010 1.110949 110 V 0.522056 0.890132 111 V 0.523953 1.008794 112 V 0.528761 0.767441 113 V 0.544784 0.811853 114 V 0.552788 1.026343 115 V 0.567119 0.862169 116 V 0.571602 1.219759 117 V 0.579073 1.070860 118 V 0.581705 1.066207 119 V 0.592214 0.840779 120 V 0.595240 1.435985 121 V 0.604343 1.105045 122 V 0.611013 1.152723 123 V 0.621665 1.242707 124 V 0.633491 0.950871 125 V 0.638839 1.087876 126 V 0.652438 1.163573 127 V 0.663741 1.700960 128 V 0.678207 1.454874 129 V 0.689520 1.395769 130 V 0.707247 1.876569 131 V 0.713416 1.340178 132 V 0.725317 1.481621 133 V 0.730907 1.478607 134 V 0.733950 1.591691 135 V 0.739484 1.491712 136 V 0.740967 1.306061 137 V 0.746644 1.637873 138 V 0.752290 1.538815 139 V 0.753856 1.793618 140 V 0.758583 1.533057 141 V 0.760911 1.636484 142 V 0.770843 1.812391 143 V 0.773305 1.770239 144 V 0.779666 1.515697 145 V 0.794561 1.666884 146 V 0.796020 1.581668 147 V 0.806673 1.617045 148 V 0.810932 1.628731 149 V 0.817135 1.784735 150 V 0.824935 1.654824 151 V 0.829499 1.620040 152 V 0.842201 1.591658 153 V 0.850578 1.626920 154 V 0.854401 1.733309 155 V 0.864705 1.675189 156 V 0.869071 1.490643 157 V 0.877141 1.687908 158 V 0.887016 2.113645 159 V 0.898681 1.613867 160 V 0.912321 1.862744 161 V 0.919696 1.999339 162 V 0.934892 1.575722 163 V 0.945983 2.750391 164 V 0.954770 1.571018 165 V 0.960252 1.939612 166 V 0.961528 1.852438 167 V 0.981179 1.841002 168 V 0.986113 1.616751 169 V 0.995199 1.779509 170 V 1.002540 1.793862 171 V 1.007526 1.606172 172 V 1.015496 1.812442 173 V 1.020453 2.082797 174 V 1.032774 1.685679 175 V 1.043331 1.861095 176 V 1.051478 1.918779 177 V 1.061253 1.747465 178 V 1.065893 1.992669 179 V 1.076468 2.017941 180 V 1.089539 1.665668 181 V 1.094219 1.904150 182 V 1.110101 1.778166 183 V 1.117965 1.851059 184 V 1.124058 1.704163 185 V 1.141344 1.734684 186 V 1.142755 1.994783 187 V 1.169098 1.905897 188 V 1.181322 1.929769 189 V 1.195250 1.838327 190 V 1.214272 1.716305 191 V 1.218250 1.670122 192 V 1.242405 2.062771 193 V 1.253845 1.881822 194 V 1.270665 2.184993 195 V 1.279279 1.704175 196 V 1.303801 1.797283 197 V 1.337068 1.788039 198 V 1.345593 1.981257 199 V 1.357010 1.993465 200 V 1.372204 1.942368 201 V 1.374332 1.994125 202 V 1.383391 2.095728 203 V 1.423307 2.684656 204 V 1.430776 2.250928 205 V 1.436264 1.925059 206 V 1.448832 2.235861 207 V 1.453813 2.363622 208 V 1.468724 2.284913 209 V 1.473590 2.231636 210 V 1.486685 2.474205 211 V 1.493889 2.139140 212 V 1.495986 2.570539 213 V 1.517323 2.443766 214 V 1.519760 2.583534 215 V 1.525764 2.490993 216 V 1.546250 2.574944 217 V 1.562699 2.713251 218 V 1.574072 2.354023 219 V 1.579590 2.439170 220 V 1.589212 2.531969 221 V 1.598702 2.569826 222 V 1.611021 2.486492 223 V 1.616713 2.357957 224 V 1.626089 2.646999 225 V 1.646194 2.445515 226 V 1.652854 2.370364 227 V 1.669333 2.284609 228 V 1.701632 2.665755 229 V 1.758177 2.528552 230 V 1.770220 2.591836 231 V 1.799426 2.437690 232 V 1.828202 2.688333 233 V 1.845227 2.932454 234 V 1.860573 2.891437 235 V 1.879416 2.970472 236 V 1.899105 3.019277 237 V 1.916065 3.036381 238 V 1.920828 2.581597 239 V 1.950636 3.897544 240 V 1.952246 3.363012 241 V 1.962897 3.427900 242 V 1.988952 2.604671 243 V 2.010163 2.622776 244 V 2.019518 2.718628 245 V 2.041514 2.962073 246 V 2.051597 2.948253 247 V 2.071315 2.976919 248 V 2.075580 3.257626 249 V 2.089669 2.876922 250 V 2.123902 2.941670 251 V 2.144785 3.069245 252 V 2.147416 2.895286 253 V 2.174024 3.070132 254 V 2.177875 3.293716 255 V 2.202281 3.074949 256 V 2.240257 2.792868 257 V 2.279633 3.270260 258 V 2.344854 3.191044 259 V 2.376338 3.652625 260 V 2.380836 3.191184 261 V 2.418287 3.823629 262 V 2.438662 3.990416 263 V 2.460089 3.603309 264 V 2.492906 3.560403 265 V 2.520941 4.145789 266 V 2.532877 4.567408 267 V 2.538910 3.985543 268 V 2.546558 4.860469 269 V 2.560447 3.580412 270 V 2.582371 4.364607 271 V 2.593411 7.901525 272 V 2.613254 5.316647 273 V 2.648143 4.959037 274 V 2.677004 4.945144 275 V 2.689748 5.358758 276 V 2.702945 4.838373 277 V 2.710332 5.292031 278 V 2.722866 4.074485 279 V 2.741487 4.386629 280 V 2.760829 5.847085 281 V 2.767776 4.485632 282 V 2.803956 4.656783 283 V 2.834106 4.068379 284 V 2.858571 4.246771 285 V 2.863644 4.524408 286 V 2.896221 6.177016 287 V 2.913093 4.196490 288 V 2.917873 4.112669 289 V 2.931117 4.037777 290 V 2.969097 4.117619 291 V 2.979254 4.392783 292 V 2.991473 4.321793 293 V 2.992395 4.310268 294 V 3.004736 5.110467 295 V 3.017933 4.495927 296 V 3.038763 4.828018 297 V 3.064639 4.595845 298 V 3.096474 5.976111 299 V 3.111588 6.144809 300 V 3.119323 5.871805 301 V 3.154256 4.976093 302 V 3.160327 6.057723 303 V 3.196062 5.929985 304 V 3.206066 5.389347 305 V 3.256270 5.739142 306 V 3.269322 5.263123 307 V 3.289216 5.613955 308 V 3.310471 5.690304 309 V 3.325309 6.008108 310 V 3.330344 5.514312 311 V 3.345448 6.004293 312 V 3.376554 5.307697 313 V 3.391679 5.095830 314 V 3.402922 5.123598 315 V 3.457608 5.494325 316 V 3.472978 5.601624 317 V 3.503800 5.805245 318 V 3.545001 5.264686 319 V 3.557302 5.263905 320 V 3.570365 5.400717 321 V 3.590645 5.448335 322 V 3.599267 5.588236 323 V 3.607218 5.203882 324 V 3.621724 5.365718 325 V 3.638236 5.554772 326 V 3.649564 5.432619 327 V 3.663088 5.780132 328 V 3.678784 5.833589 329 V 3.686110 5.342521 330 V 3.698094 6.036413 331 V 3.710362 5.628677 332 V 3.724291 5.429014 333 V 3.735242 5.389743 334 V 3.753912 5.786728 335 V 3.771570 5.450390 336 V 3.797398 6.578999 337 V 3.810122 5.837761 338 V 3.819052 5.361526 339 V 3.836305 5.810520 340 V 3.838097 5.829190 341 V 3.856111 5.419953 342 V 3.862482 5.743748 343 V 3.886649 5.514769 344 V 3.898787 6.067986 345 V 3.931837 6.508162 346 V 3.959250 5.798786 347 V 3.973013 6.292399 348 V 4.012873 5.758625 349 V 4.017532 5.953709 350 V 4.023368 6.014313 351 V 4.033897 6.190261 352 V 4.076189 5.952409 353 V 4.101382 5.952575 354 V 4.159838 6.765449 355 V 4.180254 6.186987 356 V 4.197754 6.211855 357 V 4.205727 6.139686 358 V 4.299006 6.256013 359 V 4.316774 5.969515 360 V 4.322163 6.036636 361 V 4.333853 6.216360 362 V 4.386206 6.200203 363 V 4.402279 6.220489 364 V 4.421222 6.270443 365 V 4.526807 6.557794 366 V 4.603095 7.376656 367 V 4.693528 7.249900 368 V 4.769171 6.825263 369 V 4.897615 7.198919 370 V 5.006341 7.659946 371 V 5.084692 7.891862 372 V 5.387101 11.651535 373 V 5.412667 11.829264 374 V 5.429127 11.167050 375 V 5.452763 9.745411 376 V 5.512608 11.814732 377 V 5.551463 11.834979 378 V 5.717664 11.466064 379 V 6.129867 12.337782 380 V 6.277415 12.282425 381 V 6.397537 12.163833 382 V 7.095250 10.171950 383 V 7.171267 10.303929 384 V 7.173792 10.249391 385 V 7.178113 10.258013 386 V 7.201063 10.302068 387 V 7.256578 10.357820 388 V 7.343027 10.442411 389 V 7.352950 10.440188 390 V 7.415042 10.487092 391 V 7.462613 10.563072 392 V 7.549437 10.655119 393 V 7.561602 10.684053 394 V 7.600396 10.735440 395 V 7.614906 10.719981 396 V 7.668886 10.716099 397 V 10.040643 37.212129 398 V 23.914893 60.277868 399 V 24.115005 60.294544 400 V 24.141624 60.304883 401 V 24.255694 60.357622 402 V 24.292428 60.374180 403 V 24.347924 60.443877 404 V 24.380739 60.450742 405 V 24.391807 60.447835 406 V 24.431545 60.466263 407 V 26.167335 44.008712 408 V 26.175644 44.027456 409 V 26.592714 44.980045 410 V 50.292117 123.703155 411 V 50.343955 123.681044 412 V 50.353239 123.676452 413 V 216.022952 553.025569 Total kinetic energy from orbitals= 1.031117093267D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate Storage needed: 513594 in NPA, 684034 in NBO (********** available) GSVD: LWork= 72895 too small for GESVD, short by 120482 words or 120482 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -9.83879 2 C 1 S Val( 2S) 1.07217 -0.05106 3 C 1 S Ryd( 3S) 0.00036 1.17776 4 C 1 S Ryd( 4S) 0.00007 1.80918 5 C 1 S Ryd( 5S) 0.00000 22.28825 6 C 1 px Val( 2p) 1.11916 0.10009 7 C 1 px Ryd( 3p) 0.00112 0.71468 8 C 1 px Ryd( 4p) 0.00029 0.90474 9 C 1 px Ryd( 5p) 0.00007 3.01282 10 C 1 py Val( 2p) 1.18512 0.09629 11 C 1 py Ryd( 3p) 0.00231 0.72379 12 C 1 py Ryd( 4p) 0.00010 0.81048 13 C 1 py Ryd( 5p) 0.00002 3.06128 14 C 1 pz Val( 2p) 1.17746 0.09670 15 C 1 pz Ryd( 3p) 0.00101 0.70613 16 C 1 pz Ryd( 4p) 0.00015 0.80916 17 C 1 pz Ryd( 5p) 0.00003 2.98099 18 C 1 dxy Ryd( 3d) 0.00094 1.96085 19 C 1 dxy Ryd( 4d) 0.00009 3.08846 20 C 1 dxz Ryd( 3d) 0.00112 1.95777 21 C 1 dxz Ryd( 4d) 0.00007 3.09064 22 C 1 dyz Ryd( 3d) 0.00045 1.92317 23 C 1 dyz Ryd( 4d) 0.00005 3.10550 24 C 1 dx2y2 Ryd( 3d) 0.00109 2.07256 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.25119 26 C 1 dz2 Ryd( 3d) 0.00128 2.04909 27 C 1 dz2 Ryd( 4d) 0.00009 3.20735 28 C 2 S Cor( 1S) 1.99901 -9.80041 29 C 2 S Val( 2S) 0.87362 0.09395 30 C 2 S Ryd( 4S) 0.00054 1.26069 31 C 2 S Ryd( 3S) 0.00011 1.01988 32 C 2 S Ryd( 5S) 0.00001 22.15612 33 C 2 px Val( 2p) 1.05302 0.16626 34 C 2 px Ryd( 4p) 0.00484 1.44523 35 C 2 px Ryd( 3p) 0.00040 0.96326 36 C 2 px Ryd( 5p) 0.00016 3.63247 37 C 2 py Val( 2p) 1.10835 0.15282 38 C 2 py Ryd( 4p) 0.00397 1.02788 39 C 2 py Ryd( 3p) 0.00036 0.73697 40 C 2 py Ryd( 5p) 0.00010 3.55062 41 C 2 pz Val( 2p) 1.11392 0.13899 42 C 2 pz Ryd( 4p) 0.00403 0.92920 43 C 2 pz Ryd( 3p) 0.00046 0.69380 44 C 2 pz Ryd( 5p) 0.00007 3.29671 45 C 2 dxy Ryd( 3d) 0.00050 2.70638 46 C 2 dxy Ryd( 4d) 0.00054 3.09236 47 C 2 dxz Ryd( 3d) 0.00035 2.56861 48 C 2 dxz Ryd( 4d) 0.00043 2.86317 49 C 2 dyz Ryd( 3d) 0.00068 2.83928 50 C 2 dyz Ryd( 4d) 0.00053 2.99013 51 C 2 dx2y2 Ryd( 3d) 0.00051 2.63337 52 C 2 dx2y2 Ryd( 4d) 0.00040 3.12968 53 C 2 dz2 Ryd( 3d) 0.00040 2.56576 54 C 2 dz2 Ryd( 4d) 0.00022 2.70215 55 C 3 S Cor( 1S) 1.99906 -9.79276 56 C 3 S Val( 2S) 0.93204 0.07934 57 C 3 S Ryd( 4S) 0.00120 1.52467 58 C 3 S Ryd( 3S) 0.00011 0.81766 59 C 3 S Ryd( 5S) 0.00002 21.87758 60 C 3 px Val( 2p) 1.07617 0.18214 61 C 3 px Ryd( 4p) 0.00384 1.08045 62 C 3 px Ryd( 3p) 0.00028 0.94116 63 C 3 px Ryd( 5p) 0.00013 3.59525 64 C 3 py Val( 2p) 1.10798 0.16162 65 C 3 py Ryd( 4p) 0.00402 1.22977 66 C 3 py Ryd( 3p) 0.00075 0.75478 67 C 3 py Ryd( 5p) 0.00007 3.31669 68 C 3 pz Val( 2p) 1.07689 0.14121 69 C 3 pz Ryd( 4p) 0.00306 1.02174 70 C 3 pz Ryd( 3p) 0.00094 0.68210 71 C 3 pz Ryd( 5p) 0.00004 3.15392 72 C 3 dxy Ryd( 3d) 0.00074 2.23363 73 C 3 dxy Ryd( 4d) 0.00023 3.54619 74 C 3 dxz Ryd( 3d) 0.00060 2.07690 75 C 3 dxz Ryd( 4d) 0.00017 3.38970 76 C 3 dyz Ryd( 3d) 0.00107 2.02514 77 C 3 dyz Ryd( 4d) 0.00021 3.48923 78 C 3 dx2y2 Ryd( 3d) 0.00064 2.46130 79 C 3 dx2y2 Ryd( 4d) 0.00047 3.66221 80 C 3 dz2 Ryd( 3d) 0.00054 2.00983 81 C 3 dz2 Ryd( 4d) 0.00015 3.23755 82 C 4 S Cor( 1S) 1.99905 -9.77148 83 C 4 S Val( 2S) 0.97321 0.07771 84 C 4 S Ryd( 4S) 0.00215 1.45745 85 C 4 S Ryd( 3S) 0.00009 0.96844 86 C 4 S Ryd( 5S) 0.00001 22.21237 87 C 4 px Val( 2p) 1.14467 0.19651 88 C 4 px Ryd( 4p) 0.00449 1.48391 89 C 4 px Ryd( 3p) 0.00048 1.04182 90 C 4 px Ryd( 5p) 0.00012 3.56431 91 C 4 py Val( 2p) 1.09947 0.18019 92 C 4 py Ryd( 4p) 0.00422 1.18768 93 C 4 py Ryd( 3p) 0.00051 1.02230 94 C 4 py Ryd( 5p) 0.00011 3.26230 95 C 4 pz Val( 2p) 1.05339 0.16160 96 C 4 pz Ryd( 4p) 0.00328 0.95010 97 C 4 pz Ryd( 3p) 0.00057 0.87033 98 C 4 pz Ryd( 5p) 0.00007 3.13346 99 C 4 dxy Ryd( 3d) 0.00084 2.05540 100 C 4 dxy Ryd( 4d) 0.00034 3.77335 101 C 4 dxz Ryd( 3d) 0.00077 1.95549 102 C 4 dxz Ryd( 4d) 0.00022 3.55784 103 C 4 dyz Ryd( 3d) 0.00141 2.19725 104 C 4 dyz Ryd( 4d) 0.00010 3.66656 105 C 4 dx2y2 Ryd( 3d) 0.00121 2.13214 106 C 4 dx2y2 Ryd( 4d) 0.00016 3.72642 107 C 4 dz2 Ryd( 3d) 0.00060 1.74880 108 C 4 dz2 Ryd( 4d) 0.00009 3.49570 109 C 5 S Cor( 1S) 1.99899 -9.84400 110 C 5 S Val( 2S) 0.81835 0.14049 111 C 5 S Ryd( 3S) 0.00274 1.49515 112 C 5 S Ryd( 4S) 0.00008 4.76223 113 C 5 S Ryd( 5S) 0.00002 17.63701 114 C 5 px Val( 2p) 0.87006 0.22739 115 C 5 px Ryd( 4p) 0.01245 1.54092 116 C 5 px Ryd( 3p) 0.00051 0.90389 117 C 5 px Ryd( 5p) 0.00011 3.23116 118 C 5 py Val( 2p) 0.98844 0.18979 119 C 5 py Ryd( 4p) 0.00359 1.43152 120 C 5 py Ryd( 3p) 0.00041 0.69668 121 C 5 py Ryd( 5p) 0.00021 2.87996 122 C 5 pz Val( 2p) 0.92112 0.17684 123 C 5 pz Ryd( 4p) 0.00373 1.20266 124 C 5 pz Ryd( 3p) 0.00051 0.63460 125 C 5 pz Ryd( 5p) 0.00017 2.94351 126 C 5 dxy Ryd( 3d) 0.00146 3.02187 127 C 5 dxy Ryd( 4d) 0.00031 3.14866 128 C 5 dxz Ryd( 4d) 0.00107 2.87543 129 C 5 dxz Ryd( 3d) 0.00030 2.81193 130 C 5 dyz Ryd( 4d) 0.00051 3.02248 131 C 5 dyz Ryd( 3d) 0.00052 2.89267 132 C 5 dx2y2 Ryd( 3d) 0.00106 2.99734 133 C 5 dx2y2 Ryd( 4d) 0.00030 3.10963 134 C 5 dz2 Ryd( 4d) 0.00086 2.78586 135 C 5 dz2 Ryd( 3d) 0.00022 2.59247 136 O 6 S Cor( 1S) 1.99975 -18.60210 137 O 6 S Val( 2S) 1.69595 -0.59175 138 O 6 S Ryd( 3S) 0.00190 1.80260 139 O 6 S Ryd( 4S) 0.00008 1.83052 140 O 6 S Ryd( 5S) 0.00000 49.68340 141 O 6 px Val( 2p) 1.50395 0.00377 142 O 6 px Ryd( 3p) 0.00217 1.15307 143 O 6 px Ryd( 4p) 0.00080 1.86326 144 O 6 px Ryd( 5p) 0.00008 5.47733 145 O 6 py Val( 2p) 1.78290 0.01140 146 O 6 py Ryd( 3p) 0.00461 0.86506 147 O 6 py Ryd( 4p) 0.00024 1.61722 148 O 6 py Ryd( 5p) 0.00001 5.42667 149 O 6 pz Val( 2p) 1.67600 0.01066 150 O 6 pz Ryd( 3p) 0.00252 0.82113 151 O 6 pz Ryd( 4p) 0.00030 1.50721 152 O 6 pz Ryd( 5p) 0.00002 5.36179 153 O 6 dxy Ryd( 3d) 0.00337 2.14842 154 O 6 dxy Ryd( 4d) 0.00005 7.26429 155 O 6 dxz Ryd( 3d) 0.00365 2.20798 156 O 6 dxz Ryd( 4d) 0.00003 7.31264 157 O 6 dyz Ryd( 3d) 0.00129 2.00319 158 O 6 dyz Ryd( 4d) 0.00002 7.18597 159 O 6 dx2y2 Ryd( 3d) 0.00263 2.23790 160 O 6 dx2y2 Ryd( 4d) 0.00004 7.29272 161 O 6 dz2 Ryd( 3d) 0.00176 2.03702 162 O 6 dz2 Ryd( 4d) 0.00002 7.20516 163 C 7 S Cor( 1S) 1.99908 -9.78461 164 C 7 S Val( 2S) 0.95998 0.06821 165 C 7 S Ryd( 4S) 0.00209 1.37175 166 C 7 S Ryd( 3S) 0.00009 0.89271 167 C 7 S Ryd( 5S) 0.00001 22.25843 168 C 7 px Val( 2p) 1.06012 0.18795 169 C 7 px Ryd( 3p) 0.00583 1.07195 170 C 7 px Ryd( 4p) 0.00024 1.12635 171 C 7 px Ryd( 5p) 0.00013 3.43035 172 C 7 py Val( 2p) 1.13439 0.16393 173 C 7 py Ryd( 4p) 0.00443 1.20365 174 C 7 py Ryd( 3p) 0.00075 0.87937 175 C 7 py Ryd( 5p) 0.00011 3.19312 176 C 7 pz Val( 2p) 1.12760 0.14643 177 C 7 pz Ryd( 4p) 0.00428 0.99804 178 C 7 pz Ryd( 3p) 0.00081 0.79096 179 C 7 pz Ryd( 5p) 0.00008 3.05850 180 C 7 dxy Ryd( 3d) 0.00077 2.10085 181 C 7 dxy Ryd( 4d) 0.00022 3.66541 182 C 7 dxz Ryd( 3d) 0.00049 1.90683 183 C 7 dxz Ryd( 4d) 0.00016 3.53668 184 C 7 dyz Ryd( 3d) 0.00115 1.85262 185 C 7 dyz Ryd( 4d) 0.00016 3.64464 186 C 7 dx2y2 Ryd( 3d) 0.00084 2.34026 187 C 7 dx2y2 Ryd( 4d) 0.00037 3.73842 188 C 7 dz2 Ryd( 3d) 0.00074 1.85124 189 C 7 dz2 Ryd( 4d) 0.00017 3.38173 190 C 8 S Cor( 1S) 1.99904 -9.79886 191 C 8 S Val( 2S) 0.93026 0.07384 192 C 8 S Ryd( 4S) 0.00107 1.50326 193 C 8 S Ryd( 3S) 0.00011 0.72969 194 C 8 S Ryd( 5S) 0.00002 21.88297 195 C 8 px Val( 2p) 1.12588 0.16844 196 C 8 px Ryd( 4p) 0.00433 1.35522 197 C 8 px Ryd( 3p) 0.00063 0.86460 198 C 8 px Ryd( 5p) 0.00010 3.57053 199 C 8 py Val( 2p) 1.08396 0.15591 200 C 8 py Ryd( 4p) 0.00362 1.03234 201 C 8 py Ryd( 3p) 0.00075 0.76806 202 C 8 py Ryd( 5p) 0.00008 3.29018 203 C 8 pz Val( 2p) 1.06388 0.13617 204 C 8 pz Ryd( 4p) 0.00273 0.83920 205 C 8 pz Ryd( 3p) 0.00080 0.69977 206 C 8 pz Ryd( 5p) 0.00006 3.15346 207 C 8 dxy Ryd( 3d) 0.00072 2.18216 208 C 8 dxy Ryd( 4d) 0.00047 3.57844 209 C 8 dxz Ryd( 3d) 0.00058 2.09739 210 C 8 dxz Ryd( 4d) 0.00028 3.35766 211 C 8 dyz Ryd( 3d) 0.00108 2.27708 212 C 8 dyz Ryd( 4d) 0.00015 3.50679 213 C 8 dx2y2 Ryd( 3d) 0.00079 2.19174 214 C 8 dx2y2 Ryd( 4d) 0.00014 3.50635 215 C 8 dz2 Ryd( 3d) 0.00062 1.91414 216 C 8 dz2 Ryd( 4d) 0.00014 3.26724 217 H 9 S Val( 1S) 0.83413 0.23913 218 H 9 S Ryd( 2S) 0.00250 0.59685 219 H 9 S Ryd( 3S) 0.00014 2.49686 220 H 9 px Ryd( 2p) 0.00021 2.99108 221 H 9 py Ryd( 2p) 0.00018 2.70365 222 H 9 pz Ryd( 2p) 0.00017 2.40899 223 H 10 S Val( 1S) 0.81666 0.26683 224 H 10 S Ryd( 2S) 0.00433 0.61338 225 H 10 S Ryd( 3S) 0.00019 2.54583 226 H 10 px Ryd( 2p) 0.00007 2.83643 227 H 10 py Ryd( 2p) 0.00027 2.81118 228 H 10 pz Ryd( 2p) 0.00027 2.53542 229 H 11 S Val( 1S) 0.74915 0.34124 230 H 11 S Ryd( 2S) 0.00286 0.88452 231 H 11 S Ryd( 3S) 0.00030 2.52945 232 H 11 px Ryd( 2p) 0.00024 3.08980 233 H 11 py Ryd( 2p) 0.00017 2.79757 234 H 11 pz Ryd( 2p) 0.00016 2.47448 235 H 12 S Val( 1S) 0.82665 0.25366 236 H 12 S Ryd( 2S) 0.00218 0.59934 237 H 12 S Ryd( 3S) 0.00015 2.51116 238 H 12 px Ryd( 2p) 0.00006 2.82325 239 H 12 py Ryd( 2p) 0.00026 2.82873 240 H 12 pz Ryd( 2p) 0.00023 2.50535 241 H 13 S Val( 1S) 0.81839 0.20304 242 H 13 S Ryd( 2S) 0.00097 0.93317 243 H 13 S Ryd( 3S) 0.00012 2.19506 244 H 13 px Ryd( 2p) 0.00019 2.71397 245 H 13 py Ryd( 2p) 0.00013 2.35865 246 H 13 pz Ryd( 2p) 0.00013 2.35715 247 H 14 S Val( 1S) 0.82281 0.20211 248 H 14 S Ryd( 2S) 0.00178 0.72047 249 H 14 S Ryd( 3S) 0.00011 2.46153 250 H 14 px Ryd( 2p) 0.00012 2.24083 251 H 14 py Ryd( 2p) 0.00011 2.17511 252 H 14 pz Ryd( 2p) 0.00026 2.96013 253 H 15 S Val( 1S) 0.81817 0.20457 254 H 15 S Ryd( 2S) 0.00137 0.74152 255 H 15 S Ryd( 3S) 0.00012 2.43575 256 H 15 px Ryd( 2p) 0.00013 2.29376 257 H 15 py Ryd( 2p) 0.00025 2.95128 258 H 15 pz Ryd( 2p) 0.00009 2.18389 259 C 16 S Cor( 1S) 1.99932 -9.84845 260 C 16 S Val( 2S) 1.21161 -0.06381 261 C 16 S Ryd( 4S) 0.00233 1.40369 262 C 16 S Ryd( 3S) 0.00051 0.93468 263 C 16 S Ryd( 5S) 0.00001 23.61453 264 C 16 px Val( 2p) 0.73003 0.16566 265 C 16 px Ryd( 4p) 0.00463 0.96810 266 C 16 px Ryd( 3p) 0.00082 0.74474 267 C 16 px Ryd( 5p) 0.00007 3.20367 268 C 16 py Val( 2p) 1.12480 0.17754 269 C 16 py Ryd( 4p) 0.00307 0.78229 270 C 16 py Ryd( 3p) 0.00075 0.71920 271 C 16 py Ryd( 5p) 0.00010 3.57950 272 C 16 pz Val( 2p) 1.00473 0.19227 273 C 16 pz Ryd( 4p) 0.00438 0.92217 274 C 16 pz Ryd( 3p) 0.00073 0.68304 275 C 16 pz Ryd( 5p) 0.00015 3.30945 276 C 16 dxy Ryd( 3d) 0.00133 1.36767 277 C 16 dxy Ryd( 4d) 0.00005 3.51450 278 C 16 dxz Ryd( 3d) 0.00170 1.48031 279 C 16 dxz Ryd( 4d) 0.00015 3.76446 280 C 16 dyz Ryd( 3d) 0.00187 1.61559 281 C 16 dyz Ryd( 4d) 0.00020 3.70867 282 C 16 dx2y2 Ryd( 3d) 0.00225 1.60428 283 C 16 dx2y2 Ryd( 4d) 0.00012 3.77222 284 C 16 dz2 Ryd( 3d) 0.00143 1.35496 285 C 16 dz2 Ryd( 4d) 0.00009 3.51984 286 H 17 S Val( 1S) 0.81121 0.31244 287 H 17 S Ryd( 2S) 0.00167 1.01169 288 H 17 S Ryd( 3S) 0.00026 2.37577 289 H 17 px Ryd( 2p) 0.00021 2.53091 290 H 17 py Ryd( 2p) 0.00008 2.48090 291 H 17 pz Ryd( 2p) 0.00038 2.94194 292 H 18 S Val( 1S) 0.80601 0.32117 293 H 18 S Ryd( 2S) 0.00156 1.10217 294 H 18 S Ryd( 3S) 0.00029 2.25488 295 H 18 px Ryd( 2p) 0.00018 2.37793 296 H 18 py Ryd( 2p) 0.00027 2.95813 297 H 18 pz Ryd( 2p) 0.00018 2.58170 298 C 19 S Cor( 1S) 1.99937 -9.86565 299 C 19 S Val( 2S) 0.75103 0.19607 300 C 19 S Ryd( 3S) 0.00317 1.33909 301 C 19 S Ryd( 4S) 0.00039 2.01035 302 C 19 S Ryd( 5S) 0.00003 21.70197 303 C 19 px Val( 2p) 0.79291 0.22720 304 C 19 px Ryd( 4p) 0.00699 1.23759 305 C 19 px Ryd( 3p) 0.00053 0.63370 306 C 19 px Ryd( 5p) 0.00032 2.83016 307 C 19 py Val( 2p) 0.89485 0.24362 308 C 19 py Ryd( 4p) 0.01222 1.48633 309 C 19 py Ryd( 3p) 0.00190 0.67363 310 C 19 py Ryd( 5p) 0.00022 2.67581 311 C 19 pz Val( 2p) 0.79632 0.26654 312 C 19 pz Ryd( 4p) 0.01369 1.37774 313 C 19 pz Ryd( 3p) 0.00084 0.62845 314 C 19 pz Ryd( 5p) 0.00033 2.80360 315 C 19 dxy Ryd( 4d) 0.00107 3.28361 316 C 19 dxy Ryd( 3d) 0.00008 2.83378 317 C 19 dxz Ryd( 4d) 0.00116 3.49071 318 C 19 dxz Ryd( 3d) 0.00018 2.84011 319 C 19 dyz Ryd( 4d) 0.00180 3.53630 320 C 19 dyz Ryd( 3d) 0.00004 3.12435 321 C 19 dx2y2 Ryd( 4d) 0.00112 3.33262 322 C 19 dx2y2 Ryd( 3d) 0.00013 2.92470 323 C 19 dz2 Ryd( 4d) 0.00180 3.46636 324 C 19 dz2 Ryd( 3d) 0.00006 2.90557 325 O 20 S Cor( 1S) 1.99977 -18.53989 326 O 20 S Val( 2S) 1.72486 -0.57182 327 O 20 S Ryd( 3S) 0.00147 1.57290 328 O 20 S Ryd( 4S) 0.00029 1.68710 329 O 20 S Ryd( 5S) 0.00000 49.92702 330 O 20 px Val( 2p) 1.62644 0.05131 331 O 20 px Ryd( 3p) 0.00177 0.87972 332 O 20 px Ryd( 4p) 0.00025 1.49075 333 O 20 px Ryd( 5p) 0.00002 5.46293 334 O 20 py Val( 2p) 1.69960 0.03527 335 O 20 py Ryd( 3p) 0.00320 0.74192 336 O 20 py Ryd( 4p) 0.00009 1.69684 337 O 20 py Ryd( 5p) 0.00006 5.64131 338 O 20 pz Val( 2p) 1.70897 0.04544 339 O 20 pz Ryd( 3p) 0.00313 0.73150 340 O 20 pz Ryd( 4p) 0.00015 1.59027 341 O 20 pz Ryd( 5p) 0.00002 5.50628 342 O 20 dxy Ryd( 3d) 0.00414 2.00248 343 O 20 dxy Ryd( 4d) 0.00003 7.20463 344 O 20 dxz Ryd( 3d) 0.00184 1.98902 345 O 20 dxz Ryd( 4d) 0.00002 7.18818 346 O 20 dyz Ryd( 3d) 0.00486 2.11233 347 O 20 dyz Ryd( 4d) 0.00003 7.23419 348 O 20 dx2y2 Ryd( 3d) 0.00356 2.02524 349 O 20 dx2y2 Ryd( 4d) 0.00004 7.22995 350 O 20 dz2 Ryd( 3d) 0.00292 1.94082 351 O 20 dz2 Ryd( 4d) 0.00004 7.18859 352 O 21 S Cor( 1S) 1.99977 -18.53653 353 O 21 S Val( 2S) 1.72238 -0.56978 354 O 21 S Ryd( 3S) 0.00108 1.59854 355 O 21 S Ryd( 4S) 0.00031 1.76435 356 O 21 S Ryd( 5S) 0.00000 49.88963 357 O 21 px Val( 2p) 1.57257 0.04921 358 O 21 px Ryd( 3p) 0.00150 0.72822 359 O 21 px Ryd( 4p) 0.00010 1.48485 360 O 21 px Ryd( 5p) 0.00003 5.48424 361 O 21 py Val( 2p) 1.88314 0.05342 362 O 21 py Ryd( 3p) 0.00458 0.79261 363 O 21 py Ryd( 4p) 0.00008 1.53621 364 O 21 py Ryd( 5p) 0.00000 5.41997 365 O 21 pz Val( 2p) 1.56425 0.03441 366 O 21 pz Ryd( 3p) 0.00135 0.72706 367 O 21 pz Ryd( 4p) 0.00011 1.61738 368 O 21 pz Ryd( 5p) 0.00007 5.68746 369 O 21 dxy Ryd( 3d) 0.00172 1.88616 370 O 21 dxy Ryd( 4d) 0.00003 7.13798 371 O 21 dxz Ryd( 3d) 0.00518 2.24016 372 O 21 dxz Ryd( 4d) 0.00004 7.29464 373 O 21 dyz Ryd( 3d) 0.00372 1.99109 374 O 21 dyz Ryd( 4d) 0.00006 7.22025 375 O 21 dx2y2 Ryd( 3d) 0.00158 1.90512 376 O 21 dx2y2 Ryd( 4d) 0.00001 7.14033 377 O 21 dz2 Ryd( 3d) 0.00548 2.06524 378 O 21 dz2 Ryd( 4d) 0.00004 7.23862 379 Cl 22 S Cor( 1S) 2.00000 -100.36570 380 Cl 22 S Cor( 2S) 1.99997 -9.80228 381 Cl 22 S Val( 3S) 1.97365 -0.60220 382 Cl 22 S Ryd( 4S) 0.00045 0.92867 383 Cl 22 S Ryd( 5S) 0.00008 1.64764 384 Cl 22 S Ryd( 6S) 0.00000 17.43123 385 Cl 22 S Ryd( 7S) 0.00000 207.84818 386 Cl 22 px Cor( 2p) 1.99999 -6.87670 387 Cl 22 px Val( 3p) 1.81433 0.00779 388 Cl 22 px Ryd( 4p) 0.00029 0.52889 389 Cl 22 px Ryd( 5p) 0.00009 0.75473 390 Cl 22 px Ryd( 6p) 0.00001 5.73692 391 Cl 22 px Ryd( 7p) 0.00000 23.18383 392 Cl 22 py Cor( 2p) 2.00000 -6.87501 393 Cl 22 py Val( 3p) 1.97765 0.00164 394 Cl 22 py Ryd( 4p) 0.00013 0.52150 395 Cl 22 py Ryd( 5p) 0.00007 0.75774 396 Cl 22 py Ryd( 6p) 0.00000 5.46293 397 Cl 22 py Ryd( 7p) 0.00000 23.18934 398 Cl 22 pz Cor( 2p) 2.00000 -6.87591 399 Cl 22 pz Val( 3p) 1.89133 0.00482 400 Cl 22 pz Ryd( 4p) 0.00024 0.51953 401 Cl 22 pz Ryd( 5p) 0.00006 0.75685 402 Cl 22 pz Ryd( 6p) 0.00001 5.59924 403 Cl 22 pz Ryd( 7p) 0.00000 23.18500 404 Cl 22 dxy Ryd( 3d) 0.00019 0.88860 405 Cl 22 dxy Ryd( 4d) 0.00001 2.73834 406 Cl 22 dxz Ryd( 3d) 0.00072 1.03482 407 Cl 22 dxz Ryd( 4d) 0.00000 2.81102 408 Cl 22 dyz Ryd( 3d) 0.00020 0.84846 409 Cl 22 dyz Ryd( 4d) 0.00001 2.72035 410 Cl 22 dx2y2 Ryd( 3d) 0.00050 0.93567 411 Cl 22 dx2y2 Ryd( 4d) 0.00001 2.76128 412 Cl 22 dz2 Ryd( 3d) 0.00018 0.89287 413 Cl 22 dz2 Ryd( 4d) 0.00000 2.73834 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 16 Population inversion found on atom C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.56406 1.99933 4.55392 0.01082 6.56406 C 2 -0.16754 1.99901 4.14891 0.01962 6.16754 C 3 -0.21139 1.99906 4.19308 0.01925 6.21139 C 4 -0.29164 1.99905 4.27074 0.02185 6.29164 C 5 0.37192 1.99899 3.59796 0.03113 5.62808 O 6 -0.68412 1.99975 6.65879 0.02558 8.68412 C 7 -0.30511 1.99908 4.28210 0.02394 6.30511 C 8 -0.22227 1.99904 4.20398 0.01926 6.22227 H 9 0.16267 0.00000 0.83413 0.00320 0.83733 H 10 0.17821 0.00000 0.81666 0.00513 0.82179 H 11 0.24711 0.00000 0.74915 0.00374 0.75289 H 12 0.17047 0.00000 0.82665 0.00288 0.82953 H 13 0.18008 0.00000 0.81839 0.00154 0.81992 H 14 0.17481 0.00000 0.82281 0.00238 0.82519 H 15 0.17987 0.00000 0.81817 0.00196 0.82013 C 16 -0.09722 1.99932 4.07116 0.02674 6.09722 H 17 0.18618 0.00000 0.81121 0.00261 0.81382 H 18 0.19151 0.00000 0.80601 0.00248 0.80849 C 19 0.71745 1.99937 3.23512 0.04806 5.28255 O 20 -0.78756 1.99977 6.75986 0.02793 8.78756 O 21 -0.76917 1.99977 6.74233 0.02707 8.76917 Cl 22 -0.66017 9.99996 7.65697 0.00325 17.66017 ======================================================================= * Total * -2.00000 33.99148 71.67810 0.33042 106.00000 Natural Population -------------------------------------------------------- Core 33.99148 ( 99.9749% of 34) Valence 71.67810 ( 99.5529% of 72) Natural Minimal Basis 105.66958 ( 99.6883% of 106) Natural Rydberg Basis 0.33042 ( 0.3117% of 106) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.48) C 2 [core]2S( 0.87)2p( 3.28)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.26)4p( 0.01) C 4 [core]2S( 0.97)2p( 3.30)4p( 0.01) C 5 [core]2S( 0.82)2p( 2.78)4p( 0.02) O 6 [core]2S( 1.70)2p( 4.96)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.96)2p( 3.32)3p( 0.01)4p( 0.01) C 8 [core]2S( 0.93)2p( 3.27)4p( 0.01) H 9 1S( 0.83) H 10 1S( 0.82) H 11 1S( 0.75) H 12 1S( 0.83) H 13 1S( 0.82) H 14 1S( 0.82) H 15 1S( 0.82) C 16 [core]2S( 1.21)2p( 2.86)3d( 0.01)4p( 0.01) H 17 1S( 0.81) H 18 1S( 0.81) C 19 [core]2S( 0.75)2p( 2.48)4p( 0.03)4d( 0.01) O 20 [core]2S( 1.72)2p( 5.04)3p( 0.01)3d( 0.02) O 21 [core]2S( 1.72)2p( 5.02)3p( 0.01)3d( 0.02) Cl 22 [core]3S( 1.97)3p( 5.68) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 101.47616 4.52384 17 24 0 12 8 6 0.52 2(2) 1.90 101.47616 4.52384 17 24 0 12 8 6 0.52 3(1) 1.80 101.79266 4.20734 17 23 0 13 5 6 0.52 4(2) 1.80 101.79266 4.20734 17 23 0 13 5 6 0.52 5(1) 1.70 103.17718 2.82282 17 25 0 11 2 5 0.48 6(2) 1.70 103.25462 2.74538 17 25 0 11 2 5 0.44 7(3) 1.70 103.23858 2.76142 17 25 0 11 2 5 0.47 8(4) 1.70 103.25462 2.74538 17 25 0 11 2 5 0.44 9(1) 1.60 102.68860 3.31140 17 23 0 13 2 5 0.45 10(2) 1.60 102.68860 3.31140 17 23 0 13 2 5 0.45 11(1) 1.50 102.29875 3.70125 17 22 0 14 1 5 0.47 12(2) 1.50 102.29875 3.70125 17 22 0 14 1 5 0.47 13(1) 1.70 103.25462 2.74538 17 25 0 11 2 5 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 33.99148 ( 99.975% of 34) Valence Lewis 69.26315 ( 96.199% of 72) ================== ============================ Total Lewis 103.25462 ( 97.410% of 106) ----------------------------------------------------- Valence non-Lewis 2.53547 ( 2.392% of 106) Rydberg non-Lewis 0.20990 ( 0.198% of 106) ================== ============================ Total non-Lewis 2.74538 ( 2.590% of 106) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98424) BD ( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.00%)p 2.12( 67.92%)d 0.00( 0.09%) 0.0003 0.5655 0.0147 0.0007 0.0001 -0.7448 0.0048 0.0135 -0.0036 -0.1818 0.0011 0.0035 -0.0010 0.3019 -0.0024 -0.0050 0.0017 0.0101 -0.0005 -0.0174 0.0007 -0.0054 0.0006 0.0187 -0.0001 -0.0084 -0.0001 ( 49.23%) 0.7016* C 2 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) -0.0001 0.5550 -0.0007 -0.0022 -0.0008 0.7497 -0.0052 -0.0115 0.0003 0.1890 -0.0004 -0.0028 -0.0000 -0.3057 0.0015 0.0050 -0.0002 0.0031 -0.0061 -0.0099 0.0022 -0.0073 -0.0093 0.0112 -0.0024 -0.0070 -0.0032 2. (1.99009) BD ( 1) C 1 - H 13 ( 59.04%) 0.7684* C 1 s( 22.63%)p 3.41( 77.29%)d 0.00( 0.08%) -0.0001 0.4757 -0.0033 -0.0006 -0.0003 0.6358 -0.0049 0.0047 -0.0017 -0.4497 -0.0088 0.0002 0.0005 0.4077 0.0080 0.0007 0.0002 -0.0172 -0.0033 0.0170 0.0024 -0.0126 -0.0016 0.0045 0.0005 -0.0041 -0.0006 ( 40.96%) 0.6400* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0003 -0.0101 0.0082 -0.0080 3. (1.98509) BD ( 1) C 1 - H 14 ( 59.15%) 0.7691* C 1 s( 22.67%)p 3.41( 77.25%)d 0.00( 0.09%) 0.0001 -0.4760 0.0062 -0.0001 -0.0002 -0.0599 0.0099 -0.0003 0.0010 0.1885 0.0018 0.0024 0.0007 0.8563 0.0010 0.0049 -0.0004 0.0033 -0.0011 0.0055 -0.0017 -0.0099 -0.0018 0.0012 0.0007 -0.0266 -0.0033 ( 40.85%) 0.6392* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0043 0.0000 0.0001 -0.0036 -0.0147 4. (1.98729) BD ( 1) C 1 - H 15 ( 59.23%) 0.7696* C 1 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.08%) -0.0001 0.4765 -0.0048 -0.0001 -0.0000 0.1896 -0.0101 0.0024 -0.0008 0.8532 0.0048 0.0037 -0.0006 0.0900 0.0018 0.0020 0.0011 0.0107 0.0002 0.0034 -0.0006 0.0051 0.0009 -0.0215 -0.0038 -0.0147 -0.0008 ( 40.77%) 0.6385* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 -0.0000 -0.0025 -0.0149 -0.0022 5. (1.97161) BD ( 1) C 2 - C 3 ( 50.98%) 0.7140* C 2 s( 34.39%)p 1.91( 65.53%)d 0.00( 0.08%) 0.0000 0.5864 0.0003 0.0010 0.0004 -0.6336 -0.0018 0.0095 -0.0010 0.4601 -0.0167 -0.0010 0.0009 -0.2043 0.0122 -0.0014 -0.0006 -0.0170 0.0023 0.0050 -0.0051 -0.0082 -0.0070 0.0107 0.0042 -0.0122 -0.0034 ( 49.02%) 0.7001* C 3 s( 35.95%)p 1.78( 63.95%)d 0.00( 0.10%) 0.0001 0.5995 -0.0068 0.0035 0.0002 0.6583 -0.0265 -0.0072 0.0002 -0.4227 -0.0070 0.0106 -0.0037 0.1626 0.0092 -0.0064 0.0026 -0.0202 -0.0042 0.0057 0.0037 -0.0163 0.0059 0.0064 0.0027 -0.0141 -0.0004 6. (1.97129) BD ( 1) C 2 - C 8 ( 50.70%) 0.7120* C 2 s( 34.68%)p 1.88( 65.25%)d 0.00( 0.08%) 0.0000 0.5889 -0.0013 0.0007 0.0002 -0.0775 -0.0159 0.0066 -0.0001 -0.6431 0.0123 0.0046 -0.0012 0.4820 -0.0061 -0.0048 0.0009 0.0054 -0.0005 -0.0062 -0.0042 -0.0220 -0.0043 -0.0095 0.0063 -0.0018 -0.0055 ( 49.30%) 0.7021* C 8 s( 36.41%)p 1.74( 63.49%)d 0.00( 0.10%) 0.0001 0.6034 -0.0058 0.0043 -0.0000 0.1377 -0.0265 0.0057 -0.0037 0.6194 -0.0088 -0.0119 0.0033 -0.4807 0.0108 0.0074 -0.0018 -0.0017 0.0056 -0.0027 -0.0016 -0.0283 -0.0006 -0.0102 -0.0053 -0.0043 0.0038 7. (1.97672) BD ( 1) C 3 - C 4 ( 50.88%) 0.7133* C 3 s( 37.17%)p 1.69( 62.74%)d 0.00( 0.10%) -0.0001 0.6095 -0.0150 -0.0008 0.0005 -0.7267 0.0293 0.0050 -0.0022 -0.1655 -0.0241 0.0093 -0.0028 0.2649 0.0111 -0.0077 0.0024 0.0092 0.0031 -0.0157 -0.0024 -0.0160 0.0074 0.0128 0.0057 -0.0102 0.0005 ( 49.12%) 0.7008* C 4 s( 36.49%)p 1.74( 63.39%)d 0.00( 0.12%) -0.0001 0.6034 0.0288 0.0006 -0.0002 0.7208 -0.0095 -0.0086 0.0029 0.1785 -0.0319 0.0063 -0.0007 -0.2838 0.0253 -0.0022 -0.0001 0.0020 0.0060 -0.0143 -0.0048 -0.0092 0.0035 0.0239 0.0049 -0.0154 0.0002 8. (1.76266) BD ( 2) C 3 - C 4 ( 49.92%) 0.7065* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0011 -0.0021 -0.0014 -0.0003 0.1651 0.0068 0.0061 -0.0004 0.5680 0.0201 0.0179 0.0003 0.8049 0.0268 0.0247 0.0003 -0.0059 -0.0040 -0.0059 -0.0048 -0.0023 0.0003 0.0021 0.0001 0.0092 0.0040 ( 50.08%) 0.7077* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0003 0.0027 -0.0004 0.0002 0.1778 0.0066 0.0043 -0.0000 0.5636 0.0101 0.0129 -0.0004 0.8058 0.0135 0.0186 -0.0009 0.0086 0.0042 0.0149 0.0041 -0.0065 0.0009 0.0079 -0.0009 0.0015 -0.0044 9. (1.98056) BD ( 1) C 3 - H 12 ( 58.77%) 0.7666* C 3 s( 26.75%)p 2.74( 73.19%)d 0.00( 0.06%) -0.0004 0.5168 0.0196 -0.0027 -0.0006 0.0942 0.0123 -0.0017 0.0001 0.6850 0.0003 -0.0107 -0.0032 -0.5034 -0.0029 0.0085 0.0022 0.0031 0.0023 -0.0041 0.0008 -0.0210 -0.0018 -0.0101 -0.0070 -0.0019 0.0036 ( 41.23%) 0.6421* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0029 0.0009 -0.0013 -0.0132 0.0096 10. (1.97209) BD ( 1) C 4 - C 5 ( 50.33%) 0.7095* C 4 s( 33.49%)p 1.98( 66.37%)d 0.00( 0.13%) -0.0000 -0.5787 0.0014 -0.0011 -0.0011 0.1356 -0.0296 0.0054 -0.0018 0.6434 -0.0005 -0.0085 0.0028 -0.4799 0.0075 0.0045 -0.0015 0.0002 -0.0033 0.0022 0.0006 0.0320 0.0008 0.0155 0.0048 0.0038 -0.0031 ( 49.67%) 0.7048* C 5 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) -0.0001 -0.5967 -0.0114 -0.0008 -0.0005 -0.0757 -0.0233 0.0072 -0.0008 -0.6683 0.0015 0.0048 0.0001 0.4362 0.0040 -0.0073 -0.0008 -0.0042 0.0017 0.0037 -0.0016 0.0167 -0.0012 0.0126 -0.0033 -0.0032 0.0015 11. (1.97686) BD ( 1) C 4 - H 11 ( 62.71%) 0.7919* C 4 s( 29.93%)p 2.34( 70.00%)d 0.00( 0.08%) 0.0003 -0.5467 0.0191 0.0022 0.0007 0.6534 -0.0004 -0.0101 -0.0037 -0.4847 -0.0018 0.0053 0.0019 0.1945 0.0050 -0.0013 -0.0001 0.0193 0.0052 -0.0074 -0.0027 0.0101 -0.0034 -0.0058 -0.0009 0.0123 0.0007 ( 37.29%) 0.6107* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0042 -0.0015 -0.0144 0.0091 -0.0018 12. (1.99215) BD ( 1) C 5 - O 6 ( 35.40%) 0.5949* C 5 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.09%) -0.0001 0.5368 -0.0304 -0.0009 -0.0014 -0.7739 0.0445 0.0093 0.0025 -0.2820 0.0095 0.0028 -0.0027 0.1693 -0.0244 -0.0080 -0.0020 0.0123 -0.0039 -0.0109 0.0050 -0.0060 -0.0009 0.0187 -0.0067 -0.0121 0.0038 ( 64.60%) 0.8038* O 6 s( 38.20%)p 1.61( 61.46%)d 0.01( 0.35%) 0.0000 0.6179 0.0121 -0.0015 -0.0003 0.6483 -0.0202 -0.0052 -0.0009 0.1398 0.0005 0.0029 -0.0012 -0.4175 0.0039 -0.0052 0.0015 0.0221 0.0010 -0.0400 -0.0018 -0.0107 -0.0006 0.0339 0.0030 -0.0097 -0.0015 13. (1.90744) BD ( 2) C 5 - O 6 ( 20.88%) 0.4569* C 5 s( 0.96%)p99.99( 98.88%)d 0.16( 0.16%) 0.0006 0.0952 -0.0223 0.0056 0.0005 0.0867 0.0358 -0.0084 0.0038 0.4714 0.0195 0.0091 0.0136 0.8697 0.0107 0.0217 0.0113 -0.0116 0.0016 -0.0262 0.0119 -0.0020 0.0064 -0.0080 -0.0036 0.0220 -0.0031 ( 79.12%) 0.8895* O 6 s( 0.42%)p99.99( 99.39%)d 0.47( 0.20%) -0.0005 -0.0642 -0.0053 0.0002 -0.0002 0.5101 -0.0050 -0.0101 -0.0004 0.3047 -0.0102 0.0074 -0.0005 0.8003 -0.0057 0.0063 0.0002 0.0217 0.0007 0.0175 0.0001 0.0048 -0.0004 0.0128 0.0005 -0.0317 -0.0008 14. (1.97031) BD ( 1) C 5 - C 7 ( 49.29%) 0.7020* C 5 s( 34.25%)p 1.92( 65.68%)d 0.00( 0.07%) -0.0001 0.5851 0.0118 -0.0010 0.0001 0.6208 0.0237 -0.0081 -0.0010 -0.4994 0.0148 -0.0005 0.0012 0.1444 -0.0158 0.0001 -0.0024 -0.0176 0.0015 0.0096 -0.0029 -0.0053 -0.0049 0.0074 0.0000 -0.0115 -0.0013 ( 50.71%) 0.7121* C 7 s( 34.98%)p 1.86( 64.90%)d 0.00( 0.12%) 0.0001 0.5914 0.0047 0.0017 0.0014 -0.6646 0.0276 0.0035 -0.0012 0.4200 0.0105 -0.0104 0.0027 -0.1724 -0.0146 0.0071 -0.0021 -0.0226 -0.0045 0.0073 0.0039 -0.0166 0.0046 0.0076 0.0012 -0.0150 -0.0003 15. (1.97654) BD ( 1) C 7 - C 8 ( 49.26%) 0.7019* C 7 s( 37.00%)p 1.70( 62.89%)d 0.00( 0.11%) -0.0001 0.6077 -0.0278 0.0001 -0.0001 0.7231 -0.0380 -0.0032 0.0016 0.1799 0.0204 -0.0109 0.0027 -0.2675 -0.0070 0.0088 -0.0023 0.0103 0.0045 -0.0170 -0.0038 -0.0162 0.0057 0.0145 0.0063 -0.0111 -0.0004 ( 50.74%) 0.7123* C 8 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) -0.0001 0.6062 -0.0148 -0.0013 0.0004 -0.7074 0.0039 0.0129 -0.0031 -0.2031 0.0320 -0.0058 0.0013 0.2962 -0.0233 0.0019 -0.0003 0.0016 0.0065 -0.0127 -0.0038 -0.0118 0.0056 0.0211 0.0019 -0.0150 0.0025 16. (1.77975) BD ( 2) C 7 - C 8 ( 52.06%) 0.7215* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0046 -0.0006 0.0002 0.0001 0.1551 0.0049 0.0046 -0.0006 0.5799 0.0147 0.0154 -0.0010 0.7988 0.0211 0.0208 -0.0019 0.0061 0.0042 0.0043 0.0053 0.0029 -0.0002 -0.0031 -0.0004 -0.0103 -0.0044 ( 47.94%) 0.6924* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0016 -0.0008 -0.0007 -0.0001 0.1645 0.0058 0.0055 -0.0001 0.5820 0.0198 0.0181 -0.0006 0.7949 0.0269 0.0249 -0.0006 -0.0065 -0.0053 -0.0075 -0.0074 0.0011 0.0007 -0.0017 -0.0009 0.0027 0.0038 17. (1.98110) BD ( 1) C 7 - H 10 ( 59.20%) 0.7694* C 7 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0003 -0.5280 -0.0171 0.0025 0.0012 0.0870 -0.0077 -0.0024 -0.0018 0.6734 -0.0024 -0.0105 -0.0028 -0.5089 0.0032 0.0081 0.0024 -0.0010 -0.0031 0.0023 0.0004 0.0210 0.0037 0.0105 0.0068 0.0010 -0.0031 ( 40.80%) 0.6388* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0033 -0.0010 -0.0034 -0.0123 0.0096 18. (1.98068) BD ( 1) C 8 - H 9 ( 58.39%) 0.7641* C 8 s( 26.68%)p 2.75( 73.25%)d 0.00( 0.06%) -0.0004 0.5162 0.0184 -0.0034 -0.0004 0.6719 0.0063 -0.0121 -0.0027 -0.4838 0.0036 0.0080 0.0020 0.2162 -0.0041 -0.0032 -0.0009 -0.0174 -0.0056 0.0066 0.0044 -0.0084 0.0031 0.0067 0.0006 -0.0104 -0.0007 ( 41.61%) 0.6450* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0032 0.0008 -0.0129 0.0092 -0.0041 19. (1.98848) BD ( 1) C 16 - H 17 ( 59.63%) 0.7722* C 16 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.12%) -0.0001 0.5679 -0.0037 0.0034 -0.0004 0.4824 -0.0006 -0.0006 0.0020 -0.0933 0.0093 -0.0030 0.0008 -0.6591 0.0150 -0.0073 -0.0042 -0.0028 -0.0013 -0.0265 -0.0075 0.0039 0.0018 0.0048 0.0036 0.0192 0.0050 ( 40.37%) 0.6353* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0038 -0.0007 -0.0091 0.0004 0.0185 20. (1.98761) BD ( 1) C 16 - H 18 ( 59.85%) 0.7736* C 16 s( 32.16%)p 2.11( 67.72%)d 0.00( 0.12%) -0.0001 0.5670 -0.0063 0.0047 -0.0004 -0.1779 0.0025 -0.0066 -0.0023 -0.6636 0.0153 -0.0103 -0.0028 0.4525 -0.0020 0.0031 0.0024 0.0141 0.0029 -0.0125 -0.0010 -0.0203 -0.0094 -0.0181 -0.0042 -0.0037 -0.0004 ( 40.15%) 0.6336* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0030 -0.0007 0.0073 0.0156 -0.0115 21. (1.99210) BD ( 1) C 16 - C 19 ( 53.71%) 0.7329* C 16 s( 34.47%)p 1.90( 65.33%)d 0.01( 0.19%) 0.0001 0.5871 0.0007 -0.0029 0.0012 -0.1541 0.0076 -0.0022 0.0013 0.7392 -0.0121 -0.0048 -0.0040 0.2880 -0.0041 -0.0037 -0.0012 -0.0157 0.0005 -0.0044 -0.0000 0.0238 0.0004 -0.0298 -0.0002 -0.0147 0.0001 ( 46.29%) 0.6803* C 19 s( 31.53%)p 2.17( 68.41%)d 0.00( 0.07%) 0.0001 0.5608 0.0279 0.0015 0.0018 0.1555 0.0010 -0.0058 -0.0022 -0.7554 -0.0033 0.0173 0.0054 -0.2980 -0.0024 0.0068 0.0016 -0.0094 0.0006 0.0044 0.0052 0.0155 -0.0013 -0.0133 0.0053 -0.0093 0.0000 22. (1.98181) BD ( 1) C 16 -Cl 22 ( 18.44%) 0.4294* C 16 s( 1.09%)p90.40( 98.69%)d 0.20( 0.22%) 0.0001 0.1002 0.0149 -0.0256 -0.0019 -0.8390 -0.0590 0.0367 0.0049 -0.0486 -0.0044 0.0079 0.0025 -0.5233 -0.0344 0.0249 0.0044 0.0083 -0.0014 0.0352 -0.0029 -0.0002 0.0037 0.0280 -0.0049 0.0025 -0.0023 ( 81.56%) 0.9031*Cl 22 s( 7.49%)p12.35( 92.47%)d 0.01( 0.04%) 0.0000 0.0001 0.2735 -0.0079 0.0012 -0.0004 -0.0000 0.0001 0.7416 -0.0056 -0.0009 -0.0000 -0.0000 0.0000 0.2336 0.0018 0.0023 0.0005 -0.0000 0.0000 0.5658 -0.0032 0.0006 0.0002 -0.0000 0.0048 0.0005 0.0158 0.0001 0.0034 0.0003 0.0106 -0.0002 -0.0002 0.0001 23. (1.99516) BD ( 1) C 19 - O 20 ( 35.06%) 0.5921* C 19 s( 34.00%)p 1.94( 65.91%)d 0.00( 0.10%) -0.0000 0.5829 -0.0152 0.0003 -0.0016 0.2814 -0.0080 -0.0050 -0.0028 0.6468 -0.0538 -0.0039 -0.0014 -0.3981 0.0071 0.0062 0.0012 0.0144 -0.0055 -0.0081 0.0043 -0.0226 0.0044 -0.0080 0.0052 -0.0001 0.0028 ( 64.94%) 0.8058* O 20 s( 37.85%)p 1.63( 61.72%)d 0.01( 0.44%) 0.0000 0.6151 -0.0018 -0.0070 -0.0002 -0.3476 0.0165 0.0022 0.0011 -0.5874 0.0134 -0.0001 0.0025 0.3881 -0.0171 -0.0001 -0.0015 0.0351 0.0028 -0.0225 -0.0021 -0.0454 -0.0034 -0.0219 -0.0016 -0.0077 -0.0000 24. (1.99542) BD ( 1) C 19 - O 21 ( 35.14%) 0.5928* C 19 s( 34.20%)p 1.92( 65.71%)d 0.00( 0.10%) 0.0000 -0.5846 0.0146 0.0026 0.0014 0.4581 -0.0239 -0.0035 -0.0012 -0.0779 0.0284 -0.0050 0.0000 -0.6617 0.0414 0.0098 0.0030 -0.0000 -0.0019 0.0227 -0.0061 0.0004 0.0023 -0.0107 0.0010 -0.0164 0.0047 ( 64.86%) 0.8054* O 21 s( 38.34%)p 1.60( 61.22%)d 0.01( 0.44%) -0.0000 -0.6191 0.0062 0.0072 0.0001 -0.4027 0.0145 0.0005 0.0017 0.0212 0.0036 -0.0014 -0.0002 0.6700 -0.0218 -0.0005 -0.0024 0.0017 0.0000 0.0504 0.0043 -0.0023 0.0000 -0.0177 -0.0013 -0.0383 -0.0029 25. (1.97054) BD ( 2) C 19 - O 21 ( 24.94%) 0.4994* C 19 s( 0.04%)p99.99( 99.79%)d 3.82( 0.17%) -0.0001 0.0207 -0.0020 0.0031 0.0002 0.8264 0.0364 0.0240 0.0144 -0.0348 -0.0015 0.0016 0.0019 0.5578 0.0195 0.0044 0.0092 -0.0025 -0.0021 0.0155 0.0020 -0.0045 -0.0015 -0.0183 -0.0030 0.0324 0.0034 ( 75.06%) 0.8664* O 21 s( 0.03%)p99.99( 99.66%)d10.63( 0.31%) 0.0000 0.0169 -0.0021 -0.0008 0.0000 0.8467 -0.0078 0.0010 -0.0003 -0.0531 0.0006 0.0019 -0.0000 0.5262 -0.0031 0.0024 -0.0003 -0.0065 0.0007 -0.0234 -0.0004 -0.0002 0.0004 0.0247 0.0006 -0.0433 -0.0003 26. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 27. (1.99901) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99899) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 31. (1.99975) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0004 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 32. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 33. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 34. (1.99932) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 35. (1.99937) CR ( 1) C 19 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 36. (1.99977) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 37. (1.99977) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 38. (2.00000) CR ( 1)Cl 22 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 39. (1.99997) CR ( 2)Cl 22 s(100.00%) -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 40. (1.99999) CR ( 3)Cl 22 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 41. (2.00000) CR ( 4)Cl 22 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 42. (2.00000) CR ( 5)Cl 22 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 43. (1.13788) LP ( 1) C 2 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0071 0.0024 0.0017 0.0001 0.1723 0.0053 0.0043 0.0003 0.5812 0.0149 0.0121 0.0000 0.7946 0.0200 0.0164 -0.0005 -0.0037 0.0024 -0.0040 0.0032 0.0007 0.0011 0.0002 -0.0002 0.0049 -0.0005 44. (1.96469) LP ( 1) O 6 s( 51.70%)p 0.93( 48.20%)d 0.00( 0.09%) -0.0002 0.7189 -0.0141 0.0016 0.0001 -0.3106 0.0075 0.0004 -0.0039 -0.4505 -0.0108 -0.0038 -0.0001 0.4270 0.0063 0.0041 0.0011 -0.0190 0.0009 0.0191 -0.0004 0.0141 -0.0007 0.0015 -0.0016 -0.0035 0.0011 45. (1.77514) LP ( 2) O 6 s( 9.70%)p 9.29( 90.13%)d 0.02( 0.17%) 0.0005 0.3111 0.0157 -0.0021 0.0001 -0.4681 0.0042 0.0151 -0.0001 0.8256 0.0110 0.0026 -0.0008 0.0089 -0.0071 0.0080 -0.0001 0.0268 -0.0021 0.0114 0.0004 -0.0194 0.0014 -0.0213 0.0005 0.0016 -0.0003 46. (1.97696) LP ( 1) O 20 s( 61.96%)p 0.61( 37.98%)d 0.00( 0.06%) -0.0004 0.7871 -0.0007 0.0039 0.0001 0.2305 -0.0074 -0.0038 0.0014 0.4837 -0.0001 0.0026 0.0030 -0.3044 0.0050 0.0003 -0.0019 -0.0118 -0.0005 0.0084 0.0006 0.0164 0.0003 0.0113 0.0001 0.0031 -0.0003 47. (1.89144) LP ( 2) O 20 s( 0.09%)p99.99( 99.65%)d 2.95( 0.26%) -0.0001 0.0242 0.0170 -0.0002 0.0000 0.3775 0.0039 -0.0074 0.0001 -0.6390 -0.0099 -0.0028 -0.0004 -0.6672 -0.0158 0.0007 0.0004 -0.0042 0.0004 0.0211 -0.0010 0.0124 -0.0013 -0.0318 0.0016 -0.0309 0.0016 48. (1.59635) LP ( 3) O 20 s( 0.09%)p99.99( 99.60%)d 3.39( 0.31%) -0.0000 0.0291 0.0071 -0.0025 0.0001 0.8246 -0.0017 -0.0020 -0.0001 -0.0910 0.0027 0.0004 -0.0001 0.5548 0.0004 0.0069 -0.0007 -0.0361 0.0012 0.0097 0.0002 -0.0273 0.0001 -0.0193 -0.0002 0.0230 0.0002 49. (1.97907) LP ( 1) O 21 s( 61.58%)p 0.62( 38.36%)d 0.00( 0.06%) -0.0004 0.7847 0.0044 0.0039 0.0001 -0.3373 0.0028 -0.0007 -0.0021 0.0154 0.0012 0.0002 0.0003 0.5192 -0.0036 0.0007 0.0032 0.0002 -0.0000 0.0206 0.0007 -0.0007 0.0000 -0.0053 -0.0000 -0.0137 -0.0003 50. (1.89015) LP ( 2) O 21 s( 0.01%)p 1.00( 99.72%)d 0.00( 0.27%) 0.0001 0.0020 0.0090 -0.0032 0.0000 0.0590 0.0025 0.0008 -0.0005 0.9967 0.0172 -0.0013 -0.0002 0.0058 -0.0015 0.0015 0.0005 0.0279 -0.0015 -0.0032 0.0004 -0.0431 0.0023 0.0056 -0.0006 0.0017 -0.0005 51. (1.99941) LP ( 1)Cl 22 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 0.0000 0.0023 0.0001 0.0001 0.0000 0.0000 -0.0000 0.4722 0.0006 -0.0003 -0.0001 0.0000 -0.0000 0.4004 0.0006 -0.0001 -0.0001 0.0000 0.0000 -0.7853 -0.0005 0.0002 0.0002 0.0000 -0.0002 0.0001 -0.0024 0.0004 0.0023 -0.0004 0.0026 -0.0005 -0.0004 0.0000 52. (1.99898) LP ( 2)Cl 22 s( 84.29%)p 0.19( 15.71%)d 0.00( 0.00%) -0.0000 -0.0000 0.9181 -0.0002 0.0008 0.0001 0.0000 -0.0000 -0.3296 -0.0018 -0.0020 -0.0006 -0.0002 -0.0000 0.1989 -0.0017 -0.0008 -0.0001 -0.0000 -0.0000 -0.0941 -0.0020 -0.0015 -0.0004 -0.0001 0.0021 -0.0002 0.0020 -0.0002 0.0005 -0.0000 0.0014 -0.0001 0.0007 -0.0001 53. (1.99545) LP ( 3)Cl 22 s( 8.23%)p11.16( 91.77%)d 0.00( 0.00%) -0.0000 -0.0000 0.2867 0.0079 -0.0028 -0.0002 -0.0000 -0.0000 0.3439 0.0002 -0.0017 -0.0003 -0.0000 -0.0000 -0.8634 -0.0013 -0.0001 -0.0001 0.0000 -0.0000 -0.2326 -0.0000 -0.0010 -0.0002 -0.0000 -0.0036 0.0005 -0.0005 0.0001 0.0002 -0.0002 -0.0011 0.0003 -0.0020 0.0003 54. (0.00348) RY*( 1) C 1 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.60%) -0.0000 0.0004 0.0052 0.0047 0.0003 -0.0040 0.3806 -0.0138 -0.0063 0.0101 -0.7792 0.0343 0.0177 -0.0059 0.4568 -0.0342 -0.0120 -0.0590 -0.0831 -0.0054 0.0646 0.0967 -0.0355 0.0473 0.0762 -0.0519 -0.0104 55. (0.00118) RY*( 2) C 1 s( 0.04%)p99.99( 25.32%)d99.99( 74.65%) 0.0000 -0.0010 -0.0043 0.0187 -0.0002 0.0037 -0.1118 -0.0442 -0.0103 0.0102 -0.2225 -0.1664 -0.0685 0.0152 -0.3293 -0.1948 -0.0997 -0.4921 0.1533 -0.5698 0.1492 0.0009 0.0598 -0.1175 0.1356 0.2221 0.2208 56. (0.00055) RY*( 3) C 1 s( 10.13%)p 6.49( 65.74%)d 2.38( 24.13%) 0.0000 0.0038 -0.0237 0.3172 -0.0097 0.0206 0.7200 0.1369 0.1012 0.0062 0.2269 0.0139 0.0285 -0.0112 -0.2097 -0.1048 -0.0446 0.0602 -0.0152 -0.2027 0.1052 -0.1568 0.1251 0.2707 -0.1581 -0.1754 0.1269 57. (0.00023) RY*( 4) C 1 s( 18.90%)p 3.22( 60.91%)d 1.07( 20.18%) -0.0000 0.0084 0.4324 -0.0343 0.0283 -0.0001 0.3900 -0.3461 -0.4291 -0.0021 0.0127 -0.0264 -0.1144 -0.0003 -0.2795 0.1737 0.1757 -0.0508 0.0368 0.1771 -0.1095 0.0153 -0.0079 -0.2971 0.2045 0.1112 -0.1086 58. (0.00017) RY*( 5) C 1 s( 0.66%)p25.25( 16.75%)d99.99( 82.59%) 0.0000 -0.0017 0.0681 0.0412 -0.0170 0.0057 0.0048 -0.0828 0.0168 0.0002 0.1395 0.1275 0.0332 0.0085 0.3010 -0.1720 -0.0566 0.2728 -0.3283 -0.2646 0.0954 -0.3504 0.3846 -0.2131 0.2011 0.4219 -0.1731 59. (0.00012) RY*( 6) C 1 s( 0.46%)p99.99( 61.96%)d81.37( 37.57%) 0.0000 -0.0030 0.0414 -0.0352 -0.0408 0.0106 -0.1051 0.2484 0.0740 -0.0123 -0.3719 0.1503 0.0078 -0.0036 -0.5242 0.2926 -0.1408 0.4918 -0.1801 -0.1479 0.1441 -0.0069 0.0117 -0.1799 0.0280 -0.1413 -0.0741 60. (0.00009) RY*( 7) C 1 s( 0.22%)p99.99( 40.31%)d99.99( 59.47%) 61. (0.00006) RY*( 8) C 1 s( 8.95%)p 3.67( 32.87%)d 6.50( 58.19%) 62. (0.00003) RY*( 9) C 1 s( 20.07%)p 3.76( 75.54%)d 0.22( 4.39%) 63. (0.00000) RY*(10) C 1 s( 94.84%)p 0.05( 4.67%)d 0.01( 0.49%) 64. (0.00001) RY*(11) C 1 s( 8.26%)p 8.22( 67.90%)d 2.89( 23.84%) 65. (0.00000) RY*(12) C 1 s( 0.91%)p99.01( 90.52%)d 9.37( 8.57%) 66. (0.00001) RY*(13) C 1 s( 36.02%)p 1.43( 51.47%)d 0.35( 12.51%) 67. (0.00000) RY*(14) C 1 s( 1.35%)p 5.47( 7.41%)d67.38( 91.24%) 68. (0.00001) RY*(15) C 1 s( 82.74%)p 0.18( 15.03%)d 0.03( 2.23%) 69. (0.00000) RY*(16) C 1 s( 0.82%)p 7.49( 6.10%)d99.99( 93.08%) 70. (0.00000) RY*(17) C 1 s( 1.02%)p28.35( 29.06%)d68.22( 69.92%) 71. (0.00000) RY*(18) C 1 s( 0.10%)p 3.39( 0.36%)d99.99( 99.54%) 72. (0.00001) RY*(19) C 1 s( 13.58%)p 3.66( 49.68%)d 2.71( 36.74%) 73. (0.00000) RY*(20) C 1 s( 0.70%)p 3.53( 2.47%)d99.99( 96.84%) 74. (0.00000) RY*(21) C 1 s( 0.05%)p99.99( 96.80%)d62.77( 3.15%) 75. (0.00000) RY*(22) C 1 s( 0.16%)p18.93( 3.09%)d99.99( 96.75%) 76. (0.00545) RY*( 1) C 2 s( 1.87%)p47.47( 88.81%)d 4.98( 9.32%) 0.0000 -0.0097 0.1234 -0.0582 -0.0005 0.0074 -0.8537 0.0761 0.0177 0.0023 -0.2146 0.0313 0.0032 -0.0022 0.3224 -0.0449 -0.0067 -0.0155 0.1547 0.0567 -0.1079 0.0547 0.1671 -0.0627 0.1289 0.0454 0.0247 77. (0.00375) RY*( 2) C 2 s( 0.84%)p99.99( 90.45%)d10.40( 8.71%) -0.0000 0.0023 0.0802 0.0436 0.0065 -0.0042 0.1761 0.0338 0.0167 -0.0161 0.5341 0.0611 0.0476 -0.0212 0.7573 0.0540 0.0609 0.0372 0.1692 0.0453 0.2143 0.0300 0.0215 -0.0084 0.0211 -0.0009 -0.0850 78. (0.00348) RY*( 3) C 2 s( 0.34%)p99.99( 92.95%)d19.90( 6.71%) -0.0000 0.0023 0.0522 0.0250 0.0047 0.0090 0.3741 -0.0532 -0.0124 -0.0156 -0.7524 0.1461 0.0175 0.0099 0.4333 -0.1020 -0.0132 0.0681 -0.1393 -0.0280 0.0586 -0.0161 0.1320 -0.0581 0.1066 0.0417 -0.0688 79. (0.00071) RY*( 4) C 2 s( 43.67%)p 0.15( 6.44%)d 1.14( 49.89%) -0.0000 0.0046 0.6599 -0.0322 0.0158 -0.0025 -0.0559 -0.0542 0.2268 -0.0001 0.0013 -0.0240 -0.0015 -0.0001 -0.0527 0.0229 -0.0545 -0.1700 -0.3377 0.1927 0.3242 -0.0635 -0.0395 -0.2246 -0.3777 0.0934 0.0795 80. (0.00049) RY*( 5) C 2 s( 10.96%)p 3.40( 37.20%)d 4.73( 51.84%) -0.0000 0.0116 0.2391 0.2285 -0.0057 0.0000 0.0661 0.2616 -0.1501 0.0091 0.1216 -0.0860 -0.3674 -0.0069 -0.1733 -0.0232 0.2980 0.2104 -0.1321 -0.0653 0.0619 0.1078 0.5697 -0.0474 0.2654 0.1761 -0.0936 81. (0.00040) RY*( 6) C 2 s( 4.27%)p 3.37( 14.40%)d19.04( 81.33%) -0.0000 0.0052 0.1682 0.1197 -0.0083 0.0044 0.0741 0.0087 -0.2675 -0.0040 -0.0215 0.1222 0.1336 0.0018 -0.0271 -0.1727 -0.0552 -0.0153 0.2920 0.2703 -0.2673 -0.0898 0.1389 0.4177 -0.4111 0.4393 -0.1396 82. (0.00038) RY*( 7) C 2 s( 12.52%)p 1.95( 24.45%)d 5.03( 63.03%) -0.0000 0.0082 0.3070 0.1751 -0.0165 0.0060 0.1072 0.1315 -0.3846 -0.0037 -0.0458 0.1650 0.1492 0.0010 -0.0687 -0.1052 -0.0176 -0.0737 0.3490 -0.1448 -0.0002 0.3200 -0.0595 -0.1808 -0.0138 -0.3054 0.5000 83. (0.00020) RY*( 8) C 2 s( 1.69%)p 8.25( 13.91%)d50.03( 84.40%) 0.0000 -0.0015 -0.0695 0.1094 -0.0082 0.0019 -0.0223 0.1215 -0.0614 0.0001 0.0234 0.2385 -0.0061 -0.0019 0.0480 0.2387 0.0580 0.4162 -0.2814 0.5735 -0.2543 -0.0850 0.0272 0.0033 -0.1142 -0.3916 0.1540 84. (0.00012) RY*( 9) C 2 s( 28.59%)p 1.23( 35.14%)d 1.27( 36.27%) 0.0000 -0.0099 -0.3600 0.3933 -0.0388 0.0082 -0.1450 0.4298 -0.3135 -0.0007 -0.0727 -0.0808 -0.0514 -0.0011 0.0926 -0.1195 0.0997 -0.2751 -0.2189 -0.0071 0.3163 -0.2195 -0.1687 -0.0501 -0.2434 0.0238 0.0058 85. (0.00010) RY*(10) C 2 s( 18.68%)p 0.62( 11.53%)d 3.74( 69.79%) 0.0000 -0.0201 0.3338 -0.0882 -0.2593 0.0108 0.0676 0.2017 -0.1016 0.0062 0.0468 0.1323 -0.0691 -0.0056 -0.0376 -0.1627 0.0846 -0.1848 0.0766 0.0451 -0.2687 -0.4907 -0.2926 -0.1302 0.3489 -0.1582 -0.3058 86. (0.00006) RY*(11) C 2 s( 7.79%)p 9.75( 75.96%)d 2.09( 16.25%) 87. (0.00006) RY*(12) C 2 s( 7.76%)p 1.34( 10.37%)d10.54( 81.87%) 88. (0.00001) RY*(13) C 2 s( 0.32%)p99.99( 59.45%)d99.99( 40.24%) 89. (0.00001) RY*(14) C 2 s( 7.20%)p 3.44( 24.77%)d 9.44( 68.02%) 90. (0.00001) RY*(15) C 2 s( 1.80%)p42.23( 75.81%)d12.48( 22.40%) 91. (0.00001) RY*(16) C 2 s( 0.45%)p23.97( 10.72%)d99.99( 88.83%) 92. (0.00001) RY*(17) C 2 s( 0.79%)p12.42( 9.83%)d99.99( 89.37%) 93. (0.00001) RY*(18) C 2 s( 92.37%)p 0.02( 2.12%)d 0.06( 5.51%) 94. (0.00001) RY*(19) C 2 s( 0.87%)p19.88( 17.29%)d94.11( 81.84%) 95. (0.00001) RY*(20) C 2 s( 55.58%)p 0.48( 26.79%)d 0.32( 17.63%) 96. (0.00001) RY*(21) C 2 s( 1.36%)p57.07( 77.63%)d15.45( 21.01%) 97. (0.00001) RY*(22) C 2 s( 0.40%)p99.99( 94.08%)d13.70( 5.52%) 98. (0.00535) RY*( 1) C 3 s( 0.80%)p99.99( 91.62%)d 9.51( 7.59%) -0.0000 0.0173 0.0864 -0.0088 0.0115 -0.0016 0.2832 -0.0438 0.0133 -0.0205 0.7049 -0.1214 0.0094 0.0133 -0.5575 0.1033 -0.0103 -0.0117 0.0709 -0.0273 0.0096 -0.0332 -0.0999 0.0298 -0.2177 -0.0324 0.0972 99. (0.00209) RY*( 2) C 3 s( 0.68%)p99.99( 97.37%)d 2.87( 1.95%) 0.0000 0.0138 0.0621 0.0460 -0.0253 -0.0358 -0.9044 0.1809 0.1265 0.0099 0.3214 -0.0315 0.0072 0.0005 -0.0155 -0.0121 -0.0294 0.0115 0.0859 -0.0375 -0.0404 0.0074 -0.0117 0.0787 -0.0273 -0.0338 0.0268 100. (0.00144) RY*( 3) C 3 s( 1.59%)p46.45( 73.82%)d15.48( 24.59%) -0.0000 0.0013 0.1116 0.0573 0.0122 0.0038 -0.1448 -0.0144 -0.0101 0.0197 -0.4803 -0.1410 -0.0074 0.0325 -0.6694 -0.1228 -0.0403 0.1631 0.1502 0.3270 0.1981 -0.0932 -0.0526 0.1556 0.0627 0.0794 -0.0687 101. (0.00081) RY*( 4) C 3 s( 46.72%)p 0.16( 7.48%)d 0.98( 45.80%) -0.0000 0.0032 0.6684 0.1376 0.0382 0.0001 0.0814 0.0515 0.0052 -0.0094 -0.1132 0.0114 0.0436 0.0036 0.2137 0.0632 -0.0301 0.0154 0.0584 0.0164 0.0470 0.3014 -0.2670 0.3792 -0.2890 -0.2094 0.1364 102. (0.00049) RY*( 5) C 3 s( 0.97%)p11.23( 10.91%)d90.69( 88.11%) 0.0000 0.0009 0.0967 -0.0188 -0.0043 0.0007 -0.0317 -0.0321 0.0508 0.0028 -0.1621 -0.0781 -0.0113 0.0033 -0.1685 -0.2087 -0.0055 -0.4443 -0.1019 -0.5142 -0.1805 0.0456 0.0736 0.1496 -0.2798 0.4725 -0.2120 103. (0.00028) RY*( 6) C 3 s( 22.79%)p 0.62( 14.11%)d 2.77( 63.10%) -0.0000 0.0162 0.4691 0.0820 -0.0294 -0.0063 0.0170 0.0123 0.3472 -0.0166 0.0866 -0.0794 -0.0179 0.0124 -0.0086 0.0580 -0.0457 0.1681 -0.3617 0.0148 0.1558 0.1085 -0.0347 -0.4851 0.2718 0.2746 -0.2234 104. (0.00020) RY*( 7) C 3 s( 14.38%)p 1.58( 22.68%)d 4.38( 62.94%) -0.0000 0.0076 0.3243 -0.1817 0.0746 -0.0059 -0.0555 -0.1656 -0.4060 -0.0113 0.0187 0.0332 0.1648 0.0082 0.0423 -0.0155 -0.0241 -0.0702 0.5087 0.1284 -0.3827 -0.0191 -0.0545 -0.3787 0.1008 0.2135 0.0153 105. (0.00014) RY*( 8) C 3 s( 2.13%)p19.17( 40.94%)d26.67( 56.93%) -0.0000 -0.0019 0.0026 -0.0200 0.1447 0.0247 0.0831 0.4372 -0.0228 -0.0087 -0.0582 0.1645 -0.3653 -0.0000 -0.0528 -0.1364 0.1574 0.5961 0.1049 -0.2946 -0.2288 -0.0383 -0.0557 -0.0628 -0.1172 0.1559 0.1315 106. (0.00010) RY*( 9) C 3 s( 5.80%)p 5.05( 29.27%)d11.20( 64.93%) 107. (0.00009) RY*(10) C 3 s( 15.94%)p 0.44( 6.94%)d 4.84( 77.12%) 108. (0.00006) RY*(11) C 3 s( 58.93%)p 0.49( 28.86%)d 0.21( 12.22%) 109. (0.00005) RY*(12) C 3 s( 6.02%)p 7.33( 44.07%)d 8.30( 49.92%) 110. (0.00003) RY*(13) C 3 s( 7.96%)p 8.12( 64.60%)d 3.45( 27.45%) 111. (0.00001) RY*(14) C 3 s( 2.35%)p36.48( 85.85%)d 5.01( 11.79%) 112. (0.00001) RY*(15) C 3 s( 5.11%)p 6.69( 34.19%)d11.89( 60.71%) 113. (0.00001) RY*(16) C 3 s( 1.52%)p39.76( 60.53%)d24.93( 37.95%) 114. (0.00001) RY*(17) C 3 s( 5.27%)p15.82( 83.38%)d 2.15( 11.35%) 115. (0.00000) RY*(18) C 3 s( 0.74%)p 3.23( 2.41%)d99.99( 96.85%) 116. (0.00001) RY*(19) C 3 s( 0.47%)p99.99( 77.59%)d46.48( 21.94%) 117. (0.00001) RY*(20) C 3 s( 4.89%)p 1.98( 9.67%)d17.45( 85.43%) 118. (0.00001) RY*(21) C 3 s( 93.59%)p 0.02( 1.96%)d 0.05( 4.45%) 119. (0.00000) RY*(22) C 3 s( 1.48%)p 8.06( 11.92%)d58.58( 86.61%) 120. (0.00503) RY*( 1) C 4 s( 0.05%)p99.99( 93.58%)d99.99( 6.36%) -0.0000 0.0186 0.0078 0.0113 0.0029 0.0154 -0.6834 0.1351 -0.0040 -0.0101 0.5973 -0.0516 -0.0063 0.0066 -0.3008 0.0142 0.0023 0.0202 -0.1618 -0.0677 0.1144 -0.0656 0.0800 0.0640 0.0337 -0.0530 -0.0253 121. (0.00265) RY*( 2) C 4 s( 10.23%)p 8.19( 83.82%)d 0.58( 5.95%) -0.0000 -0.0083 0.3133 -0.0639 0.0043 -0.0395 -0.6277 0.0839 0.0800 -0.0196 -0.5094 0.0867 0.0196 0.0261 0.3950 -0.0429 -0.0532 -0.0887 0.0653 -0.0168 0.0201 0.0967 -0.0716 0.1249 -0.0900 -0.0804 0.0449 122. (0.00209) RY*( 3) C 4 s( 0.69%)p99.99( 96.99%)d 3.38( 2.32%) 0.0000 0.0005 0.0656 -0.0504 0.0033 -0.0092 0.1165 0.0205 0.0397 -0.0120 0.5376 0.1535 0.0444 -0.0149 0.7818 0.1549 0.0643 -0.0641 -0.0629 -0.0110 -0.1002 0.0001 0.0042 0.0292 -0.0167 0.0247 0.0567 123. (0.00082) RY*( 4) C 4 s( 79.95%)p 0.17( 13.48%)d 0.08( 6.57%) 0.0000 -0.0053 0.8935 -0.0322 -0.0122 -0.0238 0.2156 0.0202 0.0258 0.0057 0.1596 0.0146 -0.0737 -0.0033 -0.2313 -0.0181 0.0399 0.0505 0.1177 0.0024 -0.1517 0.0097 -0.0122 0.1581 0.0139 -0.0233 0.0186 124. (0.00054) RY*( 5) C 4 s( 0.29%)p91.92( 26.60%)d99.99( 73.12%) 0.0000 -0.0008 0.0378 0.0378 -0.0058 -0.0002 0.0379 0.0364 -0.0371 0.0003 0.0433 0.3035 -0.1886 -0.0047 -0.0479 0.3449 -0.1047 -0.1325 0.3330 -0.2861 0.3485 0.2350 -0.0512 -0.3641 0.1328 -0.4174 -0.1307 125. (0.00046) RY*( 6) C 4 s( 0.14%)p63.86( 8.81%)d99.99( 91.05%) 0.0000 0.0051 0.0249 0.0220 0.0159 -0.0192 0.0592 0.1502 -0.1243 0.0032 -0.0950 0.0423 -0.1297 0.0000 0.0954 0.0215 0.0949 0.7118 -0.2932 -0.4903 0.1711 0.0578 -0.1153 0.1096 -0.0152 0.0936 -0.1028 126. (0.00027) RY*( 7) C 4 s( 6.99%)p 6.64( 46.43%)d 6.66( 46.58%) 0.0000 0.0078 0.1474 0.2191 0.0114 0.0039 0.0348 0.3890 0.1824 0.0002 -0.0339 0.0252 0.3735 -0.0072 0.0668 -0.0721 -0.3571 0.1648 -0.1557 0.2561 0.0491 0.0048 0.1368 -0.3819 0.2697 0.1132 -0.3103 127. (0.00020) RY*( 8) C 4 s( 1.40%)p16.26( 22.80%)d54.06( 75.80%) 0.0000 -0.0007 0.0771 0.0856 0.0273 -0.0041 -0.0289 -0.2967 0.3005 0.0145 -0.0266 0.1403 0.0373 0.0104 -0.0417 -0.1531 -0.0396 -0.2853 -0.1909 -0.4923 0.0164 -0.0080 -0.0176 -0.1722 0.3734 0.4078 0.2486 128. (0.00014) RY*( 9) C 4 s( 9.65%)p 6.19( 59.69%)d 3.18( 30.66%) 0.0000 -0.0017 0.0847 0.2697 -0.1287 0.0019 -0.0004 0.2082 -0.4129 0.0047 -0.0461 -0.3788 0.3431 0.0013 0.0156 0.3366 -0.0782 -0.1478 0.0771 -0.2749 -0.0451 -0.2216 -0.1407 -0.1291 -0.1287 0.0773 0.3050 129. (0.00011) RY*(10) C 4 s( 3.61%)p16.82( 60.67%)d 9.90( 35.72%) 0.0000 -0.0075 0.1087 0.1546 -0.0169 -0.0074 -0.0385 -0.5357 0.1966 0.0134 0.0805 -0.3988 0.1306 0.0036 0.1469 -0.2722 -0.0343 0.2299 0.0546 -0.0604 0.1573 -0.1607 -0.0053 -0.2745 -0.1826 -0.3698 -0.0408 130. (0.00007) RY*(11) C 4 s( 22.31%)p 1.50( 33.38%)d 1.99( 44.31%) 131. (0.00007) RY*(12) C 4 s( 1.71%)p21.18( 36.25%)d36.25( 62.04%) 132. (0.00006) RY*(13) C 4 s( 5.97%)p 1.02( 6.10%)d14.73( 87.93%) 133. (0.00004) RY*(14) C 4 s( 17.44%)p 3.45( 60.18%)d 1.28( 22.38%) 134. (0.00001) RY*(15) C 4 s( 4.03%)p 5.81( 23.44%)d17.99( 72.53%) 135. (0.00001) RY*(16) C 4 s( 44.15%)p 0.42( 18.33%)d 0.85( 37.52%) 136. (0.00002) RY*(17) C 4 s( 5.45%)p14.44( 78.77%)d 2.89( 15.77%) 137. (0.00000) RY*(18) C 4 s( 0.78%)p 1.55( 1.20%)d99.99( 98.02%) 138. (0.00000) RY*(19) C 4 s( 2.81%)p 6.63( 18.67%)d27.90( 78.52%) 139. (0.00000) RY*(20) C 4 s( 0.55%)p99.99( 94.79%)d 8.54( 4.66%) 140. (0.00000) RY*(21) C 4 s( 81.40%)p 0.17( 13.65%)d 0.06( 4.95%) 141. (0.00000) RY*(22) C 4 s( 0.48%)p 5.49( 2.65%)d99.99( 96.87%) 142. (0.01269) RY*( 1) C 5 s( 6.11%)p14.94( 91.22%)d 0.44( 2.67%) -0.0000 0.0590 0.2395 -0.0077 -0.0129 -0.0192 -0.8274 0.0426 0.0030 0.0038 -0.2749 0.0008 0.0023 0.0407 0.3837 -0.0120 -0.0298 0.0824 -0.0131 -0.0005 -0.0218 -0.0218 -0.0522 0.0763 0.0326 -0.0841 -0.0458 143. (0.00440) RY*( 2) C 5 s( 3.73%)p11.13( 41.48%)d14.70( 54.79%) -0.0000 -0.0070 0.1661 -0.0981 0.0013 0.0000 -0.1211 0.2362 -0.0079 0.0376 0.4360 0.0891 -0.1991 0.0226 -0.2933 -0.1355 -0.0166 0.0689 0.1048 0.4412 -0.0781 0.0464 -0.1814 0.2904 0.0269 -0.4510 -0.0882 144. (0.00337) RY*( 3) C 5 s( 0.34%)p99.99( 61.80%)d99.99( 37.86%) -0.0000 0.0065 -0.0393 0.0400 0.0149 -0.0078 -0.4031 0.0170 0.0367 -0.0067 0.5932 -0.0262 0.0517 -0.0194 -0.2760 0.0847 0.1214 -0.3094 -0.0471 -0.4305 -0.0310 -0.0084 -0.0140 -0.0115 0.0065 0.3051 0.0283 145. (0.00191) RY*( 4) C 5 s( 2.10%)p13.26( 27.90%)d33.28( 70.00%) -0.0000 -0.0022 0.1411 -0.0005 0.0337 -0.0083 0.1866 0.0724 0.0574 0.0082 -0.1874 0.2906 -0.0780 -0.0113 0.2295 -0.1744 0.1631 -0.6609 0.0765 -0.1344 -0.0995 0.1697 -0.2190 0.3860 -0.0480 -0.0061 0.0348 146. (0.00151) RY*( 5) C 5 s( 62.38%)p 0.12( 7.65%)d 0.48( 29.98%) 0.0000 0.0011 0.7874 0.0596 -0.0134 -0.0304 0.1087 -0.1071 0.1660 -0.0072 0.0680 -0.0536 0.0699 0.0152 -0.0576 0.0530 -0.0768 -0.0913 0.1972 0.1281 -0.0874 0.1285 0.3611 -0.1807 0.1304 0.1505 0.0966 147. (0.00043) RY*( 6) C 5 s( 3.93%)p 4.57( 17.98%)d19.87( 78.09%) -0.0000 0.0027 0.1051 0.1632 0.0401 -0.0056 -0.1282 -0.1840 -0.0153 0.0052 -0.0896 0.0136 -0.1619 0.0088 -0.2164 -0.2173 0.0255 -0.1715 -0.1771 0.2728 0.4734 -0.0393 -0.0825 -0.1663 -0.5917 0.1095 0.1533 148. (0.00038) RY*( 7) C 5 s( 10.78%)p 3.89( 41.89%)d 4.39( 47.33%) 0.0000 -0.0102 0.3040 -0.1180 -0.0367 -0.0119 0.1939 0.1740 -0.1149 -0.0147 0.2705 -0.0164 0.1002 -0.0071 0.3858 0.3023 0.1168 -0.0364 -0.3545 -0.0898 0.1023 -0.2149 -0.3278 -0.3071 -0.1233 -0.2513 0.0387 149. (0.00033) RY*( 8) C 5 s( 6.71%)p 6.81( 45.67%)d 7.10( 47.62%) 0.0000 -0.0104 0.2411 -0.0926 -0.0178 -0.0018 0.0269 0.2504 -0.2091 0.0017 -0.3413 -0.0006 0.0220 0.0131 -0.4279 0.1917 -0.1121 -0.0522 -0.1820 -0.0031 -0.1079 -0.4291 -0.1344 0.1787 0.0072 0.2799 -0.3408 150. (0.00022) RY*( 9) C 5 s( 0.13%)p99.99( 28.78%)d99.99( 71.08%) 0.0000 0.0001 0.0081 0.0264 -0.0242 0.0012 -0.0559 0.1754 0.0469 0.0000 -0.2791 -0.1004 -0.1660 0.0082 -0.3012 0.1866 0.1028 -0.0483 0.5348 -0.2683 -0.0269 0.0427 -0.2920 -0.3875 -0.0573 -0.2824 0.1720 151. (0.00019) RY*(10) C 5 s( 1.41%)p19.50( 27.60%)d50.18( 70.99%) -0.0000 -0.0045 0.0771 0.0743 0.0516 -0.0001 -0.0276 -0.0844 -0.1846 0.0081 -0.1314 0.0086 0.2345 0.0074 -0.2597 -0.2864 -0.1095 -0.1577 -0.2986 -0.2087 0.3617 0.1480 0.0141 -0.1151 0.4924 -0.3756 -0.0505 152. (0.00013) RY*(11) C 5 s( 3.73%)p16.57( 61.83%)d 9.23( 34.44%) -0.0000 0.0119 -0.0745 -0.1123 0.1379 0.0115 -0.0360 0.6398 -0.1213 -0.0014 -0.0388 0.3560 0.0800 -0.0097 -0.0048 0.2141 -0.1108 0.0377 -0.0272 0.0161 0.2600 0.3559 0.3308 -0.0429 -0.1075 0.0994 0.1222 153. (0.00009) RY*(12) C 5 s( 2.71%)p28.95( 78.59%)d 6.89( 18.70%) 154. (0.00010) RY*(13) C 5 s( 17.54%)p 0.72( 12.62%)d 3.98( 69.84%) 155. (0.00005) RY*(14) C 5 s( 10.04%)p 5.96( 59.86%)d 3.00( 30.10%) 156. (0.00003) RY*(15) C 5 s( 0.75%)p36.15( 27.14%)d96.09( 72.11%) 157. (0.00001) RY*(16) C 5 s( 68.51%)p 0.07( 4.98%)d 0.39( 26.51%) 158. (0.00001) RY*(17) C 5 s( 0.37%)p99.99( 86.18%)d36.22( 13.45%) 159. (0.00001) RY*(18) C 5 s( 12.18%)p 0.39( 4.70%)d 6.82( 83.12%) 160. (0.00001) RY*(19) C 5 s( 15.15%)p 4.54( 68.76%)d 1.06( 16.09%) 161. (0.00001) RY*(20) C 5 s( 0.40%)p99.99( 73.54%)d64.90( 26.06%) 162. (0.00000) RY*(21) C 5 s( 70.70%)p 0.26( 18.73%)d 0.15( 10.57%) 163. (0.00001) RY*(22) C 5 s( 0.55%)p20.55( 11.22%)d99.99( 88.23%) 164. (0.00502) RY*( 1) O 6 s( 4.16%)p22.83( 95.06%)d 0.19( 0.77%) 0.0000 0.0026 0.2028 0.0226 0.0022 0.0015 -0.2965 0.0857 0.0206 -0.0184 0.8402 -0.0251 -0.0105 0.0156 -0.3843 0.0028 0.0025 -0.0081 -0.0574 -0.0014 0.0157 0.0135 0.0314 -0.0024 0.0487 0.0084 -0.0228 165. (0.00244) RY*( 2) O 6 s( 9.88%)p 8.95( 88.42%)d 0.17( 1.70%) -0.0000 0.0022 0.3123 0.0356 0.0026 -0.0004 0.0451 0.0899 0.0302 -0.0119 -0.4459 0.0023 0.0033 -0.0062 -0.8201 0.0354 -0.0200 0.0316 0.0506 0.0237 0.0801 0.0078 0.0000 -0.0265 0.0233 -0.0438 -0.0567 166. (0.00121) RY*( 3) O 6 s( 10.93%)p 7.92( 86.62%)d 0.22( 2.45%) 0.0000 0.0042 0.3161 0.0968 -0.0048 0.0174 0.8881 -0.0249 0.0568 -0.0019 0.2462 -0.1034 0.0174 -0.0023 0.0384 -0.0036 0.0137 -0.0309 -0.0266 0.0945 0.0033 -0.0106 0.0089 0.1062 0.0373 -0.0300 -0.0125 167. (0.00033) RY*( 4) O 6 s( 60.02%)p 0.54( 32.36%)d 0.13( 7.61%) 0.0000 -0.0097 0.7549 0.1740 0.0004 -0.0184 -0.3106 -0.0537 0.0573 -0.0133 -0.1379 -0.2425 0.0373 0.0144 0.3544 0.1219 -0.0239 0.1795 0.0074 -0.0237 -0.0196 0.0485 -0.0075 0.1917 0.0189 0.0437 -0.0385 168. (0.00021) RY*( 5) O 6 s( 8.98%)p 7.87( 70.66%)d 2.27( 20.36%) -0.0000 -0.0032 -0.1755 0.2420 -0.0213 -0.0240 -0.0411 -0.7236 -0.0652 0.0119 0.0313 -0.1666 -0.0493 -0.0140 -0.1211 0.3544 0.0688 -0.1225 0.0559 -0.0549 0.1052 0.0010 0.0578 0.2253 0.0819 -0.3290 -0.0487 169. (0.00010) RY*( 6) O 6 s( 17.17%)p 0.96( 16.51%)d 3.86( 66.32%) 0.0000 0.0087 0.1393 0.3893 0.0250 0.0136 0.0321 -0.2009 0.1191 -0.0104 0.0066 0.3133 -0.0157 0.0060 0.0684 -0.0305 -0.0716 0.0414 -0.0867 -0.2577 -0.0520 0.0278 0.0104 -0.7365 0.1937 -0.0640 0.0031 170. (0.00009) RY*( 7) O 6 s( 3.06%)p 7.31( 22.38%)d24.35( 74.56%) 171. (0.00007) RY*( 8) O 6 s( 6.66%)p11.77( 78.36%)d 2.25( 14.98%) 172. (0.00005) RY*( 9) O 6 s( 10.31%)p 5.19( 53.52%)d 3.51( 36.16%) 173. (0.00005) RY*(10) O 6 s( 3.67%)p 2.81( 10.32%)d23.41( 86.01%) 174. (0.00004) RY*(11) O 6 s( 0.59%)p98.76( 58.60%)d68.78( 40.81%) 175. (0.00002) RY*(12) O 6 s( 8.91%)p 2.91( 25.98%)d 7.30( 65.11%) 176. (0.00000) RY*(13) O 6 s( 2.03%)p48.24( 97.75%)d 0.11( 0.22%) 177. (0.00001) RY*(14) O 6 s( 0.03%)p71.83( 2.45%)d99.99( 97.52%) 178. (0.00001) RY*(15) O 6 s( 1.67%)p 6.79( 11.36%)d51.98( 86.97%) 179. (0.00001) RY*(16) O 6 s( 0.07%)p36.28( 2.48%)d99.99( 97.45%) 180. (0.00000) RY*(17) O 6 s( 99.73%)p 0.00( 0.19%)d 0.00( 0.08%) 181. (0.00000) RY*(18) O 6 s( 0.13%)p 3.93( 0.52%)d99.99( 99.34%) 182. (0.00000) RY*(19) O 6 s( 0.27%)p99.99( 98.70%)d 3.79( 1.03%) 183. (0.00000) RY*(20) O 6 s( 1.03%)p 2.02( 2.08%)d93.94( 96.89%) 184. (0.00001) RY*(21) O 6 s( 50.61%)p 0.88( 44.56%)d 0.10( 4.83%) 185. (0.00000) RY*(22) O 6 s( 0.04%)p46.98( 1.92%)d99.99( 98.04%) 186. (0.00518) RY*( 1) C 7 s( 0.18%)p99.99( 90.81%)d51.02( 9.01%) -0.0000 0.0189 0.0264 0.0243 0.0111 -0.0092 -0.2742 0.0585 0.0205 0.0101 -0.6932 0.1122 0.0323 -0.0062 0.5707 -0.0924 -0.0229 -0.0247 0.0856 -0.0424 -0.0036 -0.0405 -0.0843 0.1080 -0.2049 -0.0824 0.1057 187. (0.00373) RY*( 2) C 7 s( 2.99%)p32.03( 95.75%)d 0.42( 1.26%) -0.0000 0.0126 0.1604 0.0626 -0.0101 0.0499 0.9068 -0.0698 -0.0692 0.0075 -0.3028 0.1172 -0.0702 -0.0155 0.0373 -0.0829 0.0638 -0.0383 0.0624 0.0465 -0.0508 -0.0015 -0.0201 -0.0431 0.0021 0.0162 0.0039 188. (0.00225) RY*( 3) C 7 s( 0.66%)p99.99( 92.71%)d10.02( 6.63%) -0.0000 -0.0002 0.0628 0.0517 -0.0013 0.0058 -0.1701 0.0473 -0.0358 0.0138 -0.5410 0.0358 -0.1028 0.0170 -0.7601 -0.0170 -0.1076 0.0079 0.1338 0.0465 0.1589 -0.0222 0.0011 0.0467 -0.0235 0.0427 -0.1260 189. (0.00110) RY*( 4) C 7 s( 81.38%)p 0.07( 5.37%)d 0.16( 13.26%) -0.0000 0.0033 0.9019 0.0078 0.0138 0.0192 -0.1006 0.0586 -0.0599 0.0089 0.1839 0.0228 -0.0236 -0.0121 -0.0070 -0.0178 0.0256 -0.0913 -0.0143 0.0352 0.0592 0.1298 -0.1163 0.2139 -0.2027 -0.0263 0.0374 190. (0.00052) RY*( 5) C 7 s( 0.34%)p71.84( 24.18%)d99.99( 75.49%) -0.0000 0.0034 0.0574 0.0074 0.0022 0.0013 -0.0157 0.2874 0.1228 0.0043 0.0897 0.2627 -0.1631 -0.0152 0.1779 0.0760 -0.0499 0.0509 0.1787 0.2597 0.1749 -0.3620 0.1150 -0.0324 0.0117 0.6079 -0.3277 191. (0.00050) RY*( 6) C 7 s( 4.73%)p 6.34( 29.96%)d13.81( 65.31%) -0.0000 0.0055 0.2119 0.0485 -0.0016 0.0084 -0.1027 0.2727 0.2311 0.0196 -0.0617 0.0206 -0.1042 -0.0065 -0.0363 -0.3581 0.1271 0.0205 -0.1726 0.0121 -0.1292 -0.0764 0.0523 -0.7310 0.1735 -0.0940 0.1553 192. (0.00020) RY*( 7) C 7 s( 3.14%)p 7.52( 23.61%)d23.32( 73.25%) -0.0000 -0.0098 0.1465 -0.0987 -0.0105 0.0029 -0.0348 -0.2858 -0.2177 0.0059 -0.1005 0.1072 0.1971 0.0014 -0.0208 0.2039 -0.0580 -0.2539 -0.3609 -0.4703 -0.0396 -0.3290 0.3552 -0.1795 -0.0746 0.1969 -0.0638 193. (0.00021) RY*( 8) C 7 s( 8.44%)p 3.07( 25.89%)d 7.79( 65.68%) 0.0000 0.0075 -0.1451 0.2512 -0.0122 -0.0020 -0.0011 0.2130 0.2966 -0.0002 0.0428 0.1941 -0.2165 0.0052 -0.0890 0.0545 0.1681 -0.3946 0.0013 -0.3811 -0.3579 0.3249 -0.1076 0.0993 -0.2156 0.2257 -0.0573 194. (0.00010) RY*( 9) C 7 s( 17.43%)p 1.65( 28.72%)d 3.09( 53.85%) 195. (0.00007) RY*(10) C 7 s( 8.13%)p 6.33( 51.49%)d 4.96( 40.38%) 196. (0.00005) RY*(11) C 7 s( 4.27%)p12.76( 54.53%)d 9.64( 41.19%) 197. (0.00003) RY*(12) C 7 s( 15.11%)p 1.22( 18.50%)d 4.39( 66.39%) 198. (0.00001) RY*(13) C 7 s( 8.80%)p 2.94( 25.89%)d 7.42( 65.31%) 199. (0.00001) RY*(14) C 7 s( 4.95%)p 2.53( 12.56%)d16.65( 82.49%) 200. (0.00001) RY*(15) C 7 s( 17.60%)p 3.51( 61.79%)d 1.17( 20.61%) 201. (0.00001) RY*(16) C 7 s( 5.02%)p14.60( 73.24%)d 4.33( 21.74%) 202. (0.00001) RY*(17) C 7 s( 95.63%)p 0.04( 3.42%)d 0.01( 0.95%) 203. (0.00000) RY*(18) C 7 s( 0.48%)p 4.99( 2.38%)d99.99( 97.14%) 204. (0.00001) RY*(19) C 7 s( 9.49%)p 7.57( 71.88%)d 1.96( 18.63%) 205. (0.00000) RY*(20) C 7 s( 3.33%)p 3.03( 10.11%)d25.97( 86.56%) 206. (0.00001) RY*(21) C 7 s( 6.93%)p12.97( 89.87%)d 0.46( 3.20%) 207. (0.00000) RY*(22) C 7 s( 1.08%)p 7.01( 7.56%)d84.73( 91.36%) 208. (0.00499) RY*( 1) C 8 s( 0.66%)p99.99( 91.61%)d11.66( 7.73%) -0.0000 0.0185 0.0789 0.0020 0.0072 -0.0173 0.8049 -0.1852 0.0122 0.0133 -0.4470 0.0998 -0.0093 -0.0058 0.1503 -0.0292 0.0031 0.0112 -0.2140 -0.0220 0.1469 -0.0304 0.0665 0.0260 0.0288 -0.0161 -0.0465 209. (0.00209) RY*( 2) C 8 s( 0.31%)p99.99( 98.78%)d 2.93( 0.91%) 0.0000 0.0114 0.0396 0.0249 -0.0282 -0.0224 -0.4579 0.1198 0.1052 -0.0232 -0.6483 0.1228 0.0432 0.0230 0.5447 -0.1207 -0.0514 0.0069 0.0214 -0.0168 -0.0204 -0.0078 0.0428 0.0068 0.0720 -0.0157 -0.0227 210. (0.00124) RY*( 3) C 8 s( 0.12%)p99.99( 79.70%)d99.99( 20.18%) -0.0000 0.0007 0.0260 0.0222 0.0046 0.0044 -0.1264 -0.0700 0.0001 0.0235 -0.4793 -0.1393 -0.0149 0.0315 -0.6898 -0.2221 -0.0040 -0.0012 0.1491 -0.0226 0.1147 0.1360 -0.0289 -0.2145 0.0032 -0.3014 -0.0988 211. (0.00077) RY*( 4) C 8 s( 34.94%)p 0.16( 5.46%)d 1.71( 59.59%) -0.0000 0.0048 0.5639 0.1743 0.0318 -0.0052 -0.0944 0.0472 0.0204 0.0043 0.1628 0.0834 -0.0127 0.0002 0.0298 -0.0155 0.0907 0.6199 -0.2196 0.0745 0.1830 0.0060 0.0839 -0.0714 -0.0182 -0.1719 -0.2871 212. (0.00068) RY*( 5) C 8 s( 10.66%)p 0.61( 6.49%)d 7.77( 82.85%) 0.0000 0.0009 0.3259 -0.0031 0.0204 0.0000 -0.1011 0.0810 -0.0033 0.0007 -0.0410 -0.0994 -0.0349 0.0000 -0.1633 -0.0385 -0.0848 -0.1120 -0.3007 -0.6620 0.1518 -0.0151 -0.0599 0.0379 0.1673 0.4316 0.2114 213. (0.00033) RY*( 6) C 8 s( 29.16%)p 0.20( 5.86%)d 2.23( 64.98%) -0.0000 0.0198 0.5242 0.1273 -0.0134 -0.0257 0.0375 -0.1378 0.1681 0.0060 0.0015 0.0855 -0.0220 -0.0023 0.0149 0.0031 -0.0353 -0.3640 0.1355 0.3546 -0.1890 0.3236 -0.3440 -0.1803 -0.0436 0.2811 -0.0320 214. (0.00020) RY*( 7) C 8 s( 1.41%)p36.23( 51.04%)d33.76( 47.55%) -0.0000 -0.0056 0.1159 -0.0182 0.0173 -0.0106 -0.0723 -0.2246 -0.1285 -0.0034 0.0176 -0.0756 -0.5053 0.0036 0.0547 0.0545 0.4132 -0.2081 0.0754 0.0544 -0.0427 -0.2877 0.3370 -0.2682 0.3867 0.0223 -0.0589 215. (0.00014) RY*( 8) C 8 s( 12.71%)p 1.55( 19.65%)d 5.32( 67.64%) -0.0000 -0.0054 0.2667 -0.2253 0.0721 0.0035 0.0358 0.3157 -0.2374 0.0211 0.0551 0.0810 -0.0291 -0.0165 -0.0159 -0.1371 0.0950 -0.3104 0.0355 0.0450 0.0415 0.3353 0.2442 0.5448 0.1607 -0.2792 -0.0488 216. (0.00011) RY*( 9) C 8 s( 0.59%)p27.59( 16.36%)d99.99( 83.05%) 0.0000 0.0059 -0.0479 -0.0207 0.0563 0.0033 -0.0641 -0.0535 -0.0975 0.0036 -0.1765 -0.1316 -0.1106 0.0036 -0.1978 0.1351 -0.1703 0.2603 -0.4386 0.3276 -0.5320 0.0829 0.0595 0.2018 0.2617 0.1117 0.2188 217. (0.00010) RY*(10) C 8 s( 17.22%)p 0.51( 8.71%)d 4.30( 74.07%) -0.0000 -0.0177 0.2969 -0.2193 -0.1887 -0.0075 -0.0315 0.0466 0.1609 0.0022 -0.0469 0.0821 -0.1785 0.0034 -0.0982 -0.0850 -0.0162 -0.0851 -0.0662 0.1256 -0.0561 -0.4840 0.0537 0.1156 -0.4967 -0.1723 0.4281 218. (0.00007) RY*(11) C 8 s( 28.90%)p 2.20( 63.47%)d 0.26( 7.63%) 219. (0.00001) RY*(12) C 8 s( 5.79%)p10.59( 61.26%)d 5.69( 32.95%) 220. (0.00001) RY*(13) C 8 s( 36.77%)p 0.91( 33.59%)d 0.81( 29.64%) 221. (0.00001) RY*(14) C 8 s( 3.54%)p 1.16( 4.10%)d26.11( 92.36%) 222. (0.00001) RY*(15) C 8 s( 8.02%)p10.93( 87.68%)d 0.54( 4.29%) 223. (0.00001) RY*(16) C 8 s( 5.65%)p 5.91( 33.40%)d10.78( 60.95%) 224. (0.00001) RY*(17) C 8 s( 2.08%)p18.72( 39.02%)d28.26( 58.89%) 225. (0.00000) RY*(18) C 8 s( 0.10%)p99.99( 85.10%)d99.99( 14.80%) 226. (0.00001) RY*(19) C 8 s( 95.17%)p 0.00( 0.28%)d 0.05( 4.54%) 227. (0.00001) RY*(20) C 8 s( 3.43%)p26.95( 92.52%)d 1.18( 4.05%) 228. (0.00000) RY*(21) C 8 s( 0.26%)p21.36( 5.45%)d99.99( 94.29%) 229. (0.00000) RY*(22) C 8 s( 2.63%)p 4.04( 10.62%)d33.02( 86.75%) 230. (0.00251) RY*( 1) H 9 s( 99.92%)p 0.00( 0.08%) 0.0034 0.9996 -0.0006 0.0231 0.0045 -0.0148 231. (0.00021) RY*( 2) H 9 s( 0.86%)p99.99( 99.14%) 0.0004 0.0048 0.0928 0.1917 0.5668 0.7958 232. (0.00015) RY*( 3) H 9 s( 92.42%)p 0.08( 7.58%) 0.0023 -0.0064 0.9613 0.2376 -0.0653 -0.1227 233. (0.00005) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 234. (0.00005) RY*( 5) H 9 s( 6.76%)p13.79( 93.24%) 235. (0.00434) RY*( 1) H 10 s( 99.89%)p 0.00( 0.11%) 0.0037 0.9994 -0.0004 0.0116 -0.0249 0.0185 236. (0.00027) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 0.0003 0.0017 0.0182 -0.1625 -0.5932 -0.7883 237. (0.00020) RY*( 3) H 10 s( 93.08%)p 0.07( 6.92%) 0.0031 -0.0054 0.9647 -0.1211 -0.1615 0.1687 238. (0.00006) RY*( 4) H 10 s( 5.33%)p17.78( 94.67%) 239. (0.00005) RY*( 5) H 10 s( 1.70%)p57.82( 98.30%) 240. (0.00289) RY*( 1) H 11 s( 99.50%)p 0.01( 0.50%) -0.0048 0.9975 0.0015 0.0631 0.0277 0.0156 241. (0.00031) RY*( 2) H 11 s( 98.91%)p 0.01( 1.09%) 0.0001 0.0029 0.9945 -0.0751 0.0452 -0.0565 242. (0.00020) RY*( 3) H 11 s( 0.25%)p99.99( 99.75%) -0.0014 0.0367 -0.0340 -0.1410 -0.5310 -0.8341 243. (0.00009) RY*( 4) H 11 s( 1.13%)p87.78( 98.87%) 244. (0.00004) RY*( 5) H 11 s( 0.24%)p99.99( 99.76%) 245. (0.00219) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0032 0.9994 -0.0007 0.0277 0.0030 -0.0212 246. (0.00020) RY*( 2) H 12 s( 0.77%)p99.99( 99.23%) 0.0006 0.0099 0.0870 0.1770 0.5980 0.7768 247. (0.00016) RY*( 3) H 12 s( 91.85%)p 0.09( 8.15%) 0.0032 -0.0075 0.9583 0.1045 0.1305 -0.2315 248. (0.00005) RY*( 4) H 12 s( 5.86%)p16.05( 94.14%) 249. (0.00005) RY*( 5) H 12 s( 1.67%)p58.82( 98.33%) 250. (0.00100) RY*( 1) H 13 s( 97.05%)p 0.03( 2.95%) -0.0027 0.9851 0.0006 -0.1699 0.0239 0.0083 251. (0.00013) RY*( 2) H 13 s( 84.95%)p 0.18( 15.05%) 0.0016 -0.0313 0.9211 -0.1848 -0.1527 0.3051 252. (0.00010) RY*( 3) H 13 s( 2.04%)p48.03( 97.96%) 253. (0.00008) RY*( 4) H 13 s( 12.27%)p 7.15( 87.73%) 254. (0.00003) RY*( 5) H 13 s( 3.71%)p25.93( 96.29%) 255. (0.00181) RY*( 1) H 14 s( 99.06%)p 0.01( 0.94%) -0.0040 0.9953 0.0023 -0.0941 -0.0175 -0.0162 256. (0.00015) RY*( 2) H 14 s( 54.12%)p 0.85( 45.88%) -0.0010 -0.0630 0.7330 -0.6342 -0.1989 0.1305 257. (0.00010) RY*( 3) H 14 s( 1.12%)p88.63( 98.88%) 258. (0.00006) RY*( 4) H 14 s( 44.44%)p 1.25( 55.56%) 259. (0.00006) RY*( 5) H 14 s( 1.29%)p76.68( 98.71%) 260. (0.00139) RY*( 1) H 15 s( 99.02%)p 0.01( 0.98%) -0.0030 0.9951 0.0029 -0.0952 -0.0088 0.0250 261. (0.00015) RY*( 2) H 15 s( 58.67%)p 0.70( 41.33%) -0.0015 -0.0653 0.7632 -0.5848 -0.0554 0.2611 262. (0.00010) RY*( 3) H 15 s( 9.11%)p 9.98( 90.89%) 263. (0.00007) RY*( 4) H 15 s( 31.22%)p 2.20( 68.78%) 264. (0.00005) RY*( 5) H 15 s( 2.00%)p49.00( 98.00%) 265. (0.00620) RY*( 1) C 16 s( 0.60%)p99.99( 94.07%)d 8.81( 5.32%) -0.0000 -0.0034 -0.0228 0.0742 0.0031 -0.0096 -0.5028 -0.0944 -0.0182 -0.0054 -0.3828 -0.0704 -0.0432 0.0097 0.7193 0.0863 0.0158 -0.0787 0.0334 -0.1392 0.0212 0.1272 -0.0673 0.0101 -0.0319 0.0610 -0.0228 266. (0.00357) RY*( 2) C 16 s( 45.42%)p 1.11( 50.37%)d 0.09( 4.21%) -0.0000 -0.0028 0.6687 0.0838 0.0006 -0.0164 0.0459 -0.0454 0.0040 0.0091 0.5649 0.2413 -0.0482 -0.0010 0.3354 0.0798 -0.0238 -0.1017 0.0419 -0.0949 0.0253 -0.0948 -0.0129 -0.0738 0.0652 0.0375 0.0113 267. (0.00255) RY*( 3) C 16 s( 13.04%)p 3.77( 49.21%)d 2.89( 37.75%) -0.0000 -0.0188 -0.0177 0.3597 0.0190 -0.0711 0.4901 -0.2855 0.0077 -0.0144 -0.1776 -0.2438 -0.0241 -0.0476 0.0765 -0.2519 -0.0442 -0.3634 0.0456 -0.3182 -0.0969 -0.0093 -0.0706 -0.3558 0.0086 0.0268 0.0164 268. (0.00179) RY*( 4) C 16 s( 3.52%)p14.80( 52.09%)d12.62( 44.39%) 0.0000 0.0155 0.1837 0.0211 -0.0274 0.0053 0.4530 0.1985 0.0571 -0.0198 -0.2849 0.0681 0.0553 0.0130 0.0827 0.4044 -0.1150 -0.2677 0.0392 0.2340 0.0176 0.3731 -0.0561 0.3868 -0.0159 0.1503 -0.0292 269. (0.00119) RY*( 5) C 16 s( 22.66%)p 1.82( 41.15%)d 1.60( 36.19%) 0.0000 -0.0056 0.4612 0.1172 0.0098 0.0334 -0.3244 0.0852 -0.0185 -0.0175 -0.3187 0.0308 -0.0326 0.0091 -0.4382 0.0259 -0.0290 0.0343 0.0463 0.0441 -0.0005 0.2880 -0.0310 -0.4462 0.1196 0.2391 -0.0470 270. (0.00112) RY*( 6) C 16 s( 10.49%)p 3.25( 34.14%)d 5.28( 55.37%) 0.0000 0.0105 0.2938 -0.1360 -0.0030 0.0102 0.2352 -0.0779 -0.1035 -0.0086 -0.4105 0.1290 -0.0786 -0.0220 0.1588 -0.0834 0.2124 0.2244 -0.0262 0.3757 -0.0010 -0.2501 -0.0051 -0.1767 -0.0260 -0.5149 0.0437 271. (0.00093) RY*( 7) C 16 s( 5.69%)p 2.95( 16.77%)d13.64( 77.54%) -0.0000 -0.0030 0.2377 0.0165 0.0072 -0.0024 -0.0762 -0.2820 0.0831 -0.0066 -0.0295 -0.1268 0.1105 -0.0015 -0.1947 0.0042 -0.0916 0.1641 -0.0983 -0.4290 0.1210 0.3525 -0.0816 0.3373 -0.0558 -0.5047 0.1942 272. (0.00050) RY*( 8) C 16 s( 3.48%)p19.14( 66.51%)d 8.64( 30.02%) -0.0000 -0.0090 0.0547 0.1773 -0.0158 -0.0045 0.1638 0.3722 -0.1054 0.0125 0.1539 -0.6217 0.0741 -0.0097 0.1728 0.1965 0.0648 0.4987 -0.0351 -0.0061 0.0494 0.0853 -0.0971 -0.1689 -0.0453 0.0155 -0.0149 273. (0.00034) RY*( 9) C 16 s( 4.65%)p 7.38( 34.36%)d13.10( 60.99%) 0.0000 0.0016 0.0444 0.2107 -0.0132 0.0306 -0.2622 0.3805 -0.0827 -0.0018 0.0357 -0.2527 -0.0263 0.0062 -0.1639 0.1467 0.0896 -0.5713 0.0363 0.0489 0.0836 -0.2903 -0.1186 0.0643 0.0264 -0.4118 0.0037 274. (0.00026) RY*(10) C 16 s( 11.46%)p 1.25( 14.32%)d 6.48( 74.22%) -0.0000 0.0042 0.3011 -0.1534 0.0199 0.0028 0.0396 0.0506 -0.0105 0.0185 -0.3055 -0.1613 0.0750 0.0150 -0.1036 0.0476 -0.0208 0.0773 0.0450 -0.3735 0.0334 -0.5580 0.2678 0.2738 -0.1936 0.3040 -0.0752 275. (0.00011) RY*(11) C 16 s( 8.60%)p 5.41( 46.48%)d 5.22( 44.92%) 0.0000 0.0136 0.1869 0.2153 -0.0670 0.0087 -0.1520 -0.4405 -0.0125 0.0072 0.0863 -0.3943 0.1336 0.0096 -0.0500 -0.2415 0.0760 -0.0468 -0.0887 0.5324 -0.0910 -0.0460 -0.0213 0.3188 -0.0349 0.2049 0.0034 276. (0.00011) RY*(12) C 16 s( 27.60%)p 1.83( 50.49%)d 0.79( 21.91%) 0.0000 0.0026 -0.1281 0.5086 -0.0308 0.0014 -0.0278 -0.2629 -0.1905 0.0181 -0.0139 0.2253 -0.3468 -0.0083 -0.1478 0.4484 -0.0649 0.2247 0.1293 0.0059 -0.0523 -0.1982 -0.1897 0.0589 -0.2600 0.0244 0.0460 277. (0.00006) RY*(13) C 16 s( 0.61%)p71.18( 43.62%)d91.00( 55.77%) 278. (0.00006) RY*(14) C 16 s( 29.72%)p 1.85( 54.99%)d 0.51( 15.29%) 279. (0.00004) RY*(15) C 16 s( 7.36%)p 6.34( 46.64%)d 6.25( 46.00%) 280. (0.00000) RY*(16) C 16 s( 1.13%)p59.28( 67.27%)d27.85( 31.60%) 281. (0.00000) RY*(17) C 16 s( 0.40%)p99.99( 46.18%)d99.99( 53.42%) 282. (0.00000) RY*(18) C 16 s( 3.23%)p 3.43( 11.07%)d26.56( 85.70%) 283. (0.00000) RY*(19) C 16 s( 0.08%)p99.99( 66.72%)d99.99( 33.19%) 284. (0.00000) RY*(20) C 16 s( 0.28%)p20.53( 5.77%)d99.99( 93.95%) 285. (0.00000) RY*(21) C 16 s( 99.31%)p 0.00( 0.08%)d 0.01( 0.61%) 286. (0.00001) RY*(22) C 16 s( 0.68%)p12.28( 8.33%)d99.99( 90.99%) 287. (0.00170) RY*( 1) H 17 s( 98.99%)p 0.01( 1.01%) -0.0038 0.9949 -0.0030 -0.0876 0.0254 -0.0420 288. (0.00027) RY*( 2) H 17 s( 94.26%)p 0.06( 5.74%) 0.0013 0.0258 0.9705 0.2283 0.0103 0.0718 289. (0.00018) RY*( 3) H 17 s( 5.61%)p16.84( 94.39%) 0.0057 -0.0933 0.2176 -0.7208 0.1414 -0.6359 290. (0.00008) RY*( 4) H 17 s( 0.11%)p99.99( 99.89%) 291. (0.00005) RY*( 5) H 17 s( 1.07%)p92.22( 98.93%) 292. (0.00159) RY*( 1) H 18 s( 98.51%)p 0.02( 1.49%) -0.0027 0.9925 -0.0065 -0.1186 0.0249 -0.0159 293. (0.00032) RY*( 2) H 18 s( 90.50%)p 0.10( 9.50%) 0.0019 0.0386 0.9505 0.2331 -0.0573 0.1932 294. (0.00011) RY*( 3) H 18 s( 6.19%)p15.15( 93.81%) 0.0087 -0.0799 0.2355 -0.7302 -0.4892 -0.4069 295. (0.00009) RY*( 4) H 18 s( 1.82%)p54.06( 98.18%) 296. (0.00005) RY*( 5) H 18 s( 3.02%)p32.08( 96.98%) 297. (0.01967) RY*( 1) C 19 s( 0.11%)p99.99( 99.54%)d 3.28( 0.35%) -0.0000 0.0022 -0.0061 0.0321 -0.0018 -0.0221 -0.5084 0.0544 -0.0010 -0.0181 -0.3834 0.0308 0.0129 0.0348 0.7619 -0.0555 -0.0156 0.0155 -0.0205 0.0248 0.0083 -0.0205 0.0154 -0.0199 0.0190 -0.0201 0.0189 298. (0.01144) RY*( 2) C 19 s( 10.13%)p 7.92( 80.23%)d 0.95( 9.65%) 0.0000 0.0491 0.3059 0.0702 -0.0190 -0.0096 -0.1504 -0.0085 0.0119 0.0489 0.8012 0.1831 -0.0694 0.0179 0.2989 0.0814 -0.0198 -0.1181 0.0117 0.1183 0.0388 0.1982 -0.0089 -0.1133 0.0452 -0.1121 0.0062 299. (0.00419) RY*( 3) C 19 s( 22.05%)p 1.58( 34.86%)d 1.95( 43.09%) 0.0000 0.0119 0.4414 -0.1589 -0.0155 0.0138 -0.0716 -0.0324 -0.0130 -0.0080 0.1634 -0.5464 0.0343 0.0091 0.0696 -0.1031 -0.0085 0.3055 0.0234 -0.3824 -0.1180 -0.2904 -0.0030 0.2996 -0.0413 -0.0246 -0.0211 300. (0.00358) RY*( 4) C 19 s( 2.41%)p 6.99( 16.88%)d33.43( 80.70%) 0.0000 0.0042 0.1162 0.1030 0.0027 -0.0305 0.0318 0.2591 -0.0122 -0.0024 0.0942 -0.1201 0.0351 -0.0287 0.0322 -0.2696 0.0222 -0.1801 -0.0165 0.1824 0.0437 -0.3290 -0.0216 -0.2804 -0.0625 0.7363 0.0758 301. (0.00186) RY*( 5) C 19 s( 2.41%)p 7.44( 17.95%)d33.02( 79.64%) -0.0000 0.0017 -0.0421 0.1494 0.0029 -0.0151 -0.0383 -0.1131 0.0903 -0.0113 0.0322 -0.1607 0.1185 0.0206 -0.0483 0.2548 -0.2196 0.2825 -0.0672 0.3519 0.0465 -0.5219 0.0289 -0.4438 0.0574 -0.3301 0.0599 302. (0.00121) RY*( 6) C 19 s( 6.02%)p12.64( 76.17%)d 2.96( 17.81%) -0.0000 -0.0035 0.1013 0.2190 0.0447 0.0373 -0.6115 -0.0666 -0.2599 0.0026 -0.0371 -0.0836 -0.1197 0.0226 -0.4420 -0.1892 -0.2450 -0.3631 -0.1080 -0.0301 0.0889 -0.0394 -0.0023 0.0430 0.0477 -0.1237 -0.0694 303. (0.00041) RY*( 7) C 19 s( 48.49%)p 0.75( 36.40%)d 0.31( 15.11%) -0.0000 -0.0183 0.6498 0.2495 -0.0034 -0.0137 0.4178 -0.2330 -0.0599 0.0193 -0.3417 0.0229 -0.0233 0.0041 0.1136 0.0106 0.0128 -0.2935 -0.1130 0.0761 0.0989 0.0346 -0.0124 -0.0666 0.1017 -0.1203 -0.0778 304. (0.00026) RY*( 8) C 19 s( 18.16%)p 3.82( 69.33%)d 0.69( 12.50%) 0.0000 0.0099 -0.2588 0.3377 0.0225 -0.0011 0.1992 0.0637 -0.3984 -0.0079 0.0969 -0.2748 -0.2812 -0.0006 0.1375 -0.4418 0.3358 0.1333 0.0842 0.0779 0.1193 0.0385 0.0354 -0.0763 0.0190 -0.2662 -0.0085 305. (0.00023) RY*( 9) C 19 s( 21.47%)p 2.62( 56.22%)d 1.04( 22.31%) 0.0000 0.0109 -0.3074 0.3451 -0.0320 -0.0037 0.0895 -0.1167 0.1922 -0.0046 0.0952 -0.5544 0.2370 -0.0078 0.1485 0.2665 -0.1943 -0.2725 -0.0453 -0.0271 0.1540 0.2332 0.0184 0.1729 0.1294 0.1389 -0.0412 306. (0.00017) RY*(10) C 19 s( 6.72%)p 2.18( 14.63%)d11.70( 78.65%) -0.0000 0.0036 -0.1620 -0.0593 0.1935 0.0016 0.1407 0.0208 -0.0872 -0.0099 0.1018 0.2159 -0.1835 -0.0045 0.1370 0.0666 -0.0676 -0.1705 -0.0458 0.0914 0.1518 -0.5037 -0.2526 0.5091 0.3808 -0.0063 -0.0457 307. (0.00013) RY*(11) C 19 s( 5.96%)p14.23( 84.86%)d 1.54( 9.17%) 0.0000 0.0021 -0.1294 -0.0444 0.2022 0.0106 0.1571 -0.5237 0.0676 -0.0020 0.0580 0.1033 -0.0585 -0.0011 0.1323 -0.4480 -0.5562 0.0399 0.1504 -0.0795 -0.1088 0.0214 0.0198 -0.0516 -0.1193 0.0667 0.1649 308. (0.00005) RY*(12) C 19 s( 17.19%)p 1.86( 31.92%)d 2.96( 50.89%) 309. (0.00003) RY*(13) C 19 s( 1.20%)p64.69( 77.72%)d17.55( 21.08%) 310. (0.00002) RY*(14) C 19 s( 25.41%)p 0.69( 17.47%)d 2.25( 57.11%) 311. (0.00001) RY*(15) C 19 s( 27.54%)p 1.97( 54.26%)d 0.66( 18.21%) 312. (0.00000) RY*(16) C 19 s( 3.02%)p 5.71( 17.23%)d26.41( 79.75%) 313. (0.00000) RY*(17) C 19 s( 76.57%)p 0.07( 5.50%)d 0.23( 17.94%) 314. (0.00000) RY*(18) C 19 s( 1.01%)p 2.60( 2.62%)d95.45( 96.37%) 315. (0.00001) RY*(19) C 19 s( 0.50%)p99.99( 94.62%)d 9.71( 4.88%) 316. (0.00000) RY*(20) C 19 s( 1.81%)p 4.17( 7.56%)d49.95( 90.63%) 317. (0.00000) RY*(21) C 19 s( 1.28%)p 1.62( 2.07%)d75.73( 96.65%) 318. (0.00000) RY*(22) C 19 s( 0.78%)p 2.74( 2.13%)d99.99( 97.09%) 319. (0.00481) RY*( 1) O 20 s( 4.26%)p21.94( 93.39%)d 0.55( 2.35%) -0.0000 -0.0004 0.2054 -0.0196 0.0020 -0.0050 0.2733 -0.0313 0.0163 0.0241 -0.7259 -0.0576 0.0408 0.0131 -0.5665 0.0632 -0.0200 0.0280 -0.0000 0.0427 -0.0382 -0.0288 -0.0180 -0.0631 0.0675 -0.0732 0.0663 320. (0.00142) RY*( 2) O 20 s( 6.90%)p12.53( 86.43%)d 0.97( 6.67%) 0.0000 -0.0005 0.2503 -0.0797 0.0014 -0.0046 0.7154 -0.1417 0.0247 0.0084 -0.0695 0.0385 0.0414 -0.0041 0.5672 0.0366 -0.0255 -0.0912 0.1016 0.0356 -0.0259 -0.1364 0.0808 -0.0441 0.0487 -0.1235 -0.0377 321. (0.00100) RY*( 3) O 20 s( 48.68%)p 1.01( 49.23%)d 0.04( 2.10%) 0.0000 -0.0071 0.6564 0.2362 -0.0061 0.0009 0.1989 0.1015 0.0074 0.0151 0.5390 0.0618 0.0176 -0.0030 -0.3833 0.0041 -0.0241 0.0855 -0.0237 0.0393 -0.0045 -0.0056 -0.0203 0.0752 -0.0127 0.0722 0.0083 322. (0.00049) RY*( 4) O 20 s( 30.80%)p 1.09( 33.70%)d 1.15( 35.50%) -0.0000 0.0002 0.4483 -0.3273 -0.0008 -0.0123 -0.4352 0.1890 0.0536 0.0204 -0.1001 0.1515 0.1642 0.0168 0.2106 0.0234 -0.0575 0.1219 -0.0632 0.2727 -0.0012 -0.0502 0.0002 -0.3568 0.0162 -0.3564 0.0682 323. (0.00016) RY*( 5) O 20 s( 6.57%)p 5.78( 38.01%)d 8.43( 55.42%) 0.0000 -0.0090 0.1739 0.1881 -0.0057 0.0111 -0.2505 -0.2852 0.1375 0.0106 -0.0931 -0.2581 0.0885 -0.0231 0.0545 -0.3499 -0.0882 0.0690 0.0198 -0.2567 0.0584 -0.6293 0.1498 0.2048 -0.0662 -0.1062 -0.0605 324. (0.00011) RY*( 6) O 20 s( 16.60%)p 1.75( 28.98%)d 3.28( 54.42%) -0.0000 0.0159 0.4069 -0.0114 0.0034 -0.0122 -0.2623 -0.0319 -0.0703 -0.0476 -0.3001 0.1251 -0.1313 0.0102 0.2432 0.1742 -0.0095 -0.2061 0.0311 -0.0696 0.0566 0.2722 -0.0065 0.5529 -0.1062 0.3004 -0.1064 325. (0.00008) RY*( 7) O 20 s( 61.86%)p 0.25( 15.74%)d 0.36( 22.40%) 326. (0.00008) RY*( 8) O 20 s( 1.49%)p32.18( 47.87%)d34.04( 50.64%) 327. (0.00004) RY*( 9) O 20 s( 7.73%)p 9.62( 74.38%)d 2.31( 17.89%) 328. (0.00003) RY*(10) O 20 s( 4.77%)p 5.70( 27.21%)d14.26( 68.02%) 329. (0.00000) RY*(11) O 20 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 330. (0.00000) RY*(12) O 20 s( 0.27%)p99.99( 97.91%)d 6.68( 1.81%) 331. (0.00001) RY*(13) O 20 s( 1.94%)p 7.41( 14.36%)d43.21( 83.70%) 332. (0.00000) RY*(14) O 20 s( 0.19%)p16.27( 3.01%)d99.99( 96.80%) 333. (0.00001) RY*(15) O 20 s( 0.81%)p23.65( 19.14%)d98.93( 80.05%) 334. (0.00000) RY*(16) O 20 s( 0.10%)p16.81( 1.69%)d99.99( 98.21%) 335. (0.00001) RY*(17) O 20 s( 5.19%)p12.84( 66.66%)d 5.42( 28.14%) 336. (0.00000) RY*(18) O 20 s( 0.04%)p99.99( 4.56%)d99.99( 95.39%) 337. (0.00000) RY*(19) O 20 s( 0.59%)p99.99( 96.27%)d 5.28( 3.14%) 338. (0.00000) RY*(20) O 20 s( 0.21%)p18.92( 4.02%)d99.99( 95.77%) 339. (0.00000) RY*(21) O 20 s( 0.09%)p99.99( 96.55%)d38.23( 3.36%) 340. (0.00000) RY*(22) O 20 s( 0.94%)p 2.03( 1.91%)d99.99( 97.15%) 341. (0.00425) RY*( 1) O 21 s( 1.93%)p49.53( 95.50%)d 1.33( 2.57%) -0.0000 0.0010 0.1388 0.0038 -0.0026 0.0010 -0.0360 -0.0658 0.0222 -0.0228 0.9621 -0.0115 -0.0068 -0.0046 0.1245 0.0758 -0.0354 0.0725 -0.0634 0.0198 -0.0011 -0.0713 0.0905 -0.0313 -0.0109 -0.0408 0.0022 342. (0.00163) RY*( 2) O 21 s( 0.31%)p99.99( 93.69%)d19.64( 6.00%) 0.0000 -0.0007 -0.0388 0.0394 -0.0013 -0.0026 -0.8465 0.0486 -0.0093 0.0010 0.0327 -0.0045 -0.0021 0.0003 -0.4655 0.0076 0.0052 0.1414 -0.0406 0.0446 -0.0696 0.0759 -0.0176 -0.0456 0.0732 0.0705 -0.1144 343. (0.00087) RY*( 3) O 21 s( 79.85%)p 0.12( 9.35%)d 0.14( 10.80%) 0.0000 0.0057 0.8921 -0.0513 -0.0006 0.0086 -0.0075 -0.0397 0.0815 -0.0183 -0.1645 -0.1744 -0.0281 -0.0162 -0.1042 -0.0338 -0.1196 0.0884 -0.0115 0.0506 -0.0123 -0.2484 0.0360 -0.1076 0.0064 -0.1503 0.0127 344. (0.00066) RY*( 4) O 21 s( 18.71%)p 3.52( 65.92%)d 0.82( 15.37%) -0.0000 -0.0064 -0.0839 0.4242 -0.0033 -0.0045 -0.3571 -0.0872 0.0645 -0.0119 -0.1545 -0.0963 -0.0364 0.0065 0.6892 0.0632 -0.0797 0.2268 -0.0113 0.0997 -0.0176 -0.2944 0.0178 0.0240 -0.0047 -0.0633 0.0154 345. (0.00017) RY*( 5) O 21 s( 6.52%)p 7.48( 48.79%)d 6.86( 44.69%) -0.0000 -0.0043 -0.1475 0.2084 -0.0005 -0.0138 0.0985 -0.2843 -0.0345 -0.0239 0.0387 -0.2296 -0.0579 0.0142 -0.2796 -0.5016 0.0882 0.1064 -0.0856 -0.3269 0.0508 -0.4581 0.1570 0.2130 -0.0652 0.1760 0.0614 346. (0.00013) RY*( 6) O 21 s( 22.10%)p 0.89( 19.56%)d 2.64( 58.35%) -0.0000 -0.0076 0.2116 0.4194 -0.0157 -0.0083 -0.0772 0.2652 -0.0825 0.0185 0.0651 -0.2898 0.0179 0.0144 0.0390 0.0800 0.1240 -0.6043 0.1351 -0.0842 0.0344 0.1305 -0.0369 0.2854 -0.0714 0.2777 -0.0986 347. (0.00011) RY*( 7) O 21 s( 14.65%)p 3.18( 46.61%)d 2.64( 38.74%) -0.0000 0.0153 -0.1589 0.3479 0.0004 0.0268 0.2673 0.4701 0.0259 -0.0180 0.0221 -0.0155 -0.0982 -0.0306 -0.3383 0.1928 -0.0946 0.1542 -0.0597 0.4717 -0.0771 -0.3204 0.1318 0.0120 0.0160 -0.0904 -0.0545 348. (0.00008) RY*( 8) O 21 s( 19.53%)p 1.59( 31.14%)d 2.53( 49.34%) 349. (0.00005) RY*( 9) O 21 s( 1.46%)p63.22( 92.17%)d 4.37( 6.37%) 350. (0.00000) RY*(10) O 21 s( 0.36%)p99.99( 97.71%)d 5.41( 1.93%) 351. (0.00000) RY*(11) O 21 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 352. (0.00000) RY*(12) O 21 s( 1.55%)p56.80( 88.23%)d 6.58( 10.22%) 353. (0.00001) RY*(13) O 21 s( 19.35%)p 3.34( 64.63%)d 0.83( 16.02%) 354. (0.00000) RY*(14) O 21 s( 0.07%)p16.67( 1.13%)d99.99( 98.80%) 355. (0.00000) RY*(15) O 21 s( 0.07%)p99.99( 98.01%)d27.42( 1.92%) 356. (0.00000) RY*(16) O 21 s( 0.11%)p30.74( 3.52%)d99.99( 96.37%) 357. (0.00001) RY*(17) O 21 s( 9.33%)p 1.77( 16.54%)d 7.95( 74.14%) 358. (0.00000) RY*(18) O 21 s( 0.17%)p23.12( 4.01%)d99.99( 95.81%) 359. (0.00001) RY*(19) O 21 s( 1.40%)p 7.55( 10.57%)d62.92( 88.03%) 360. (0.00000) RY*(20) O 21 s( 0.17%)p 5.02( 0.86%)d99.99( 98.96%) 361. (0.00000) RY*(21) O 21 s( 2.40%)p 4.10( 9.81%)d36.65( 87.79%) 362. (0.00000) RY*(22) O 21 s( 0.05%)p69.11( 3.26%)d99.99( 96.69%) 363. (0.00113) RY*( 1)Cl 22 s( 12.69%)p 3.06( 38.90%)d 3.81( 48.41%) 0.0000 0.0000 -0.0076 0.3013 0.1899 -0.0012 -0.0002 0.0000 -0.0100 -0.4347 0.0846 0.0263 0.0008 0.0000 -0.0034 -0.2086 0.0246 0.0082 0.0015 0.0000 -0.0080 -0.3815 0.0457 0.0138 0.0010 0.1160 0.0352 0.5371 0.0400 0.0675 0.0237 0.4167 0.0167 -0.0133 -0.0062 364. (0.00036) RY*( 2)Cl 22 s( 0.71%)p11.87( 8.40%)d99.99( 90.89%) 0.0000 0.0000 0.0009 0.0418 0.0730 0.0006 -0.0001 -0.0000 0.0014 0.0946 0.0380 0.0054 0.0052 -0.0000 0.0014 0.1151 -0.1427 0.0105 0.0038 -0.0000 -0.0016 -0.0233 0.1981 -0.0023 -0.0068 -0.4314 -0.0358 0.3967 -0.0184 -0.3587 0.0387 -0.2624 0.0345 0.6026 0.0236 365. (0.00031) RY*( 3)Cl 22 s( 0.64%)p29.85( 19.07%)d99.99( 80.29%) -0.0000 0.0000 0.0016 -0.0369 0.0707 0.0055 -0.0001 -0.0000 -0.0005 0.1126 0.3164 -0.0242 -0.0065 0.0000 -0.0002 0.1525 -0.2101 -0.0070 -0.0055 0.0000 0.0007 0.0908 -0.0233 -0.0316 -0.0023 -0.2899 -0.0577 -0.1408 0.0096 -0.5324 -0.0003 0.5678 -0.0157 -0.2963 -0.0413 366. (0.00020) RY*( 4)Cl 22 s( 0.21%)p99.99( 64.06%)d99.99( 35.73%) -0.0000 -0.0000 0.0001 0.0092 0.0444 0.0076 0.0004 -0.0000 -0.0005 -0.3520 -0.2083 -0.0446 -0.0040 0.0000 -0.0003 -0.1891 -0.2576 -0.0376 -0.0027 0.0000 0.0017 0.5218 0.3026 0.0626 0.0003 -0.2307 0.0388 -0.2039 0.0564 0.2940 -0.0893 0.2998 -0.0624 0.2507 -0.0823 367. (0.00014) RY*( 5)Cl 22 s( 51.96%)p 0.70( 36.44%)d 0.22( 11.59%) -0.0000 -0.0000 0.0019 0.7185 -0.0529 -0.0231 -0.0007 -0.0000 0.0028 0.0996 0.2520 -0.0118 0.0032 0.0000 0.0062 0.3857 -0.3060 0.0692 0.0091 -0.0000 0.0053 0.2039 -0.0412 0.0142 0.0068 0.0802 -0.0528 0.0266 0.0323 0.2336 -0.1055 -0.1359 0.1179 -0.0832 0.0023 368. (0.00005) RY*( 6)Cl 22 s( 38.20%)p 1.44( 55.00%)d 0.18( 6.80%) 369. (0.00004) RY*( 7)Cl 22 s( 12.37%)p 5.66( 70.04%)d 1.42( 17.59%) 370. (0.00002) RY*( 8)Cl 22 s( 4.43%)p16.42( 72.77%)d 5.14( 22.80%) 371. (0.00000) RY*( 9)Cl 22 s( 2.92%)p 9.84( 28.69%)d23.45( 68.39%) 372. (0.00001) RY*(10)Cl 22 s( 1.86%)p51.80( 96.24%)d 1.02( 1.90%) 373. (0.00001) RY*(11)Cl 22 s( 1.85%)p26.43( 48.87%)d26.66( 49.29%) 374. (0.00000) RY*(12)Cl 22 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 375. (0.00000) RY*(13)Cl 22 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 376. (0.00000) RY*(14)Cl 22 s( 99.20%)p 0.00( 0.37%)d 0.00( 0.43%) 377. (0.00000) RY*(15)Cl 22 s( 0.20%)p99.99( 98.83%)d 4.86( 0.97%) 378. (0.00000) RY*(16)Cl 22 s( 0.02%)p99.99( 99.87%)d 5.04( 0.11%) 379. (0.00001) RY*(17)Cl 22 s( 6.73%)p 3.02( 20.34%)d10.84( 72.93%) 380. (0.00000) RY*(18)Cl 22 s( 0.52%)p 7.95( 4.16%)d99.99( 95.31%) 381. (0.00000) RY*(19)Cl 22 s( 1.64%)p58.51( 96.01%)d 1.43( 2.34%) 382. (0.00000) RY*(20)Cl 22 s( 0.67%)p 1.09( 0.73%)d99.99( 98.60%) 383. (0.00001) RY*(21)Cl 22 s( 60.94%)p 0.61( 37.18%)d 0.03( 1.89%) 384. (0.00000) RY*(22)Cl 22 s( 0.07%)p52.08( 3.51%)d99.99( 96.43%) 385. (0.00000) RY*(23)Cl 22 s( 0.03%)p99.99( 99.78%)d 5.82( 0.19%) 386. (0.00000) RY*(24)Cl 22 s( 1.24%)p 2.49( 3.09%)d77.03( 95.67%) 387. (0.00000) RY*(25)Cl 22 s( 0.85%)p99.99( 96.82%)d 2.75( 2.33%) 388. (0.00000) RY*(26)Cl 22 s( 0.04%)p20.70( 0.91%)d99.99( 99.04%) 389. (0.01812) BD*( 1) C 1 - C 2 ( 49.23%) 0.7016* C 1 s( 32.00%)p 2.12( 67.92%)d 0.00( 0.09%) -0.0003 -0.5655 -0.0147 -0.0007 -0.0001 0.7448 -0.0048 -0.0135 0.0036 0.1818 -0.0011 -0.0035 0.0010 -0.3019 0.0024 0.0050 -0.0017 -0.0101 0.0005 0.0174 -0.0007 0.0054 -0.0006 -0.0187 0.0001 0.0084 0.0001 ( 50.77%) -0.7125* C 2 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) 0.0001 -0.5550 0.0007 0.0022 0.0008 -0.7497 0.0052 0.0115 -0.0003 -0.1890 0.0004 0.0028 0.0000 0.3057 -0.0015 -0.0050 0.0002 -0.0031 0.0061 0.0099 -0.0022 0.0073 0.0093 -0.0112 0.0024 0.0070 0.0032 390. (0.00580) BD*( 1) C 1 - H 13 ( 40.96%) 0.6400* C 1 s( 22.63%)p 3.41( 77.29%)d 0.00( 0.08%) 0.0001 -0.4757 0.0033 0.0006 0.0003 -0.6358 0.0049 -0.0047 0.0017 0.4497 0.0088 -0.0002 -0.0005 -0.4077 -0.0080 -0.0007 -0.0002 0.0172 0.0033 -0.0170 -0.0024 0.0126 0.0016 -0.0045 -0.0005 0.0041 0.0006 ( 59.04%) -0.7684* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0003 0.0101 -0.0082 0.0080 391. (0.02038) BD*( 1) C 1 - H 14 ( 40.85%) 0.6392* C 1 s( 22.67%)p 3.41( 77.25%)d 0.00( 0.09%) -0.0001 0.4760 -0.0062 0.0001 0.0002 0.0599 -0.0099 0.0003 -0.0010 -0.1885 -0.0018 -0.0024 -0.0007 -0.8563 -0.0010 -0.0049 0.0004 -0.0033 0.0011 -0.0055 0.0017 0.0099 0.0018 -0.0012 -0.0007 0.0266 0.0033 ( 59.15%) -0.7691* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0043 -0.0000 -0.0001 0.0036 0.0147 392. (0.01374) BD*( 1) C 1 - H 15 ( 40.77%) 0.6385* C 1 s( 22.70%)p 3.40( 77.21%)d 0.00( 0.08%) 0.0001 -0.4765 0.0048 0.0001 0.0000 -0.1896 0.0101 -0.0024 0.0008 -0.8532 -0.0048 -0.0037 0.0006 -0.0900 -0.0018 -0.0020 -0.0011 -0.0107 -0.0002 -0.0034 0.0006 -0.0051 -0.0009 0.0215 0.0038 0.0147 0.0008 ( 59.23%) -0.7696* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 0.0000 0.0025 0.0149 0.0022 393. (0.02556) BD*( 1) C 2 - C 3 ( 49.02%) 0.7001* C 2 s( 34.39%)p 1.91( 65.53%)d 0.00( 0.08%) -0.0000 -0.5864 -0.0003 -0.0010 -0.0004 0.6336 0.0018 -0.0095 0.0010 -0.4601 0.0167 0.0010 -0.0009 0.2043 -0.0122 0.0014 0.0006 0.0170 -0.0023 -0.0050 0.0051 0.0082 0.0070 -0.0107 -0.0042 0.0122 0.0034 ( 50.98%) -0.7140* C 3 s( 35.95%)p 1.78( 63.95%)d 0.00( 0.10%) -0.0001 -0.5995 0.0068 -0.0035 -0.0002 -0.6583 0.0265 0.0072 -0.0002 0.4227 0.0070 -0.0106 0.0037 -0.1626 -0.0092 0.0064 -0.0026 0.0202 0.0042 -0.0057 -0.0037 0.0163 -0.0059 -0.0064 -0.0027 0.0141 0.0004 394. (0.02476) BD*( 1) C 2 - C 8 ( 49.30%) 0.7021* C 2 s( 34.68%)p 1.88( 65.25%)d 0.00( 0.08%) -0.0000 -0.5889 0.0013 -0.0007 -0.0002 0.0775 0.0159 -0.0066 0.0001 0.6431 -0.0123 -0.0046 0.0012 -0.4820 0.0061 0.0048 -0.0009 -0.0054 0.0005 0.0062 0.0042 0.0220 0.0043 0.0095 -0.0063 0.0018 0.0055 ( 50.70%) -0.7120* C 8 s( 36.41%)p 1.74( 63.49%)d 0.00( 0.10%) -0.0001 -0.6034 0.0058 -0.0043 0.0000 -0.1377 0.0265 -0.0057 0.0037 -0.6194 0.0088 0.0119 -0.0033 0.4807 -0.0108 -0.0074 0.0018 0.0017 -0.0056 0.0027 0.0016 0.0283 0.0006 0.0102 0.0053 0.0043 -0.0038 395. (0.01361) BD*( 1) C 3 - C 4 ( 49.12%) 0.7008* C 3 s( 37.17%)p 1.69( 62.74%)d 0.00( 0.10%) 0.0001 -0.6095 0.0150 0.0008 -0.0005 0.7267 -0.0293 -0.0050 0.0022 0.1655 0.0241 -0.0093 0.0028 -0.2649 -0.0111 0.0077 -0.0024 -0.0092 -0.0031 0.0157 0.0024 0.0160 -0.0074 -0.0128 -0.0057 0.0102 -0.0005 ( 50.88%) -0.7133* C 4 s( 36.49%)p 1.74( 63.39%)d 0.00( 0.12%) 0.0001 -0.6034 -0.0288 -0.0006 0.0002 -0.7208 0.0095 0.0086 -0.0029 -0.1785 0.0319 -0.0063 0.0007 0.2838 -0.0253 0.0022 0.0001 -0.0020 -0.0060 0.0143 0.0048 0.0092 -0.0035 -0.0239 -0.0049 0.0154 -0.0002 396. (0.31561) BD*( 2) C 3 - C 4 ( 50.08%) 0.7077* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0011 -0.0021 -0.0014 -0.0003 0.1651 0.0068 0.0061 -0.0004 0.5680 0.0201 0.0179 0.0003 0.8049 0.0268 0.0247 0.0003 -0.0059 -0.0040 -0.0059 -0.0048 -0.0023 0.0003 0.0021 0.0001 0.0092 0.0040 ( 49.92%) -0.7065* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0003 0.0027 -0.0004 0.0002 0.1778 0.0066 0.0043 -0.0000 0.5636 0.0101 0.0129 -0.0004 0.8058 0.0135 0.0186 -0.0009 0.0086 0.0042 0.0149 0.0041 -0.0065 0.0009 0.0079 -0.0009 0.0015 -0.0044 397. (0.01749) BD*( 1) C 3 - H 12 ( 41.23%) 0.6421* C 3 s( 26.75%)p 2.74( 73.19%)d 0.00( 0.06%) 0.0004 -0.5168 -0.0196 0.0027 0.0006 -0.0942 -0.0123 0.0017 -0.0001 -0.6850 -0.0003 0.0107 0.0032 0.5034 0.0029 -0.0085 -0.0022 -0.0031 -0.0023 0.0041 -0.0008 0.0210 0.0018 0.0101 0.0070 0.0019 -0.0036 ( 58.77%) -0.7666* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0029 -0.0009 0.0013 0.0132 -0.0096 398. (0.04525) BD*( 1) C 4 - C 5 ( 49.67%) 0.7048* C 4 s( 33.49%)p 1.98( 66.37%)d 0.00( 0.13%) 0.0000 0.5787 -0.0014 0.0011 0.0011 -0.1356 0.0296 -0.0054 0.0018 -0.6434 0.0005 0.0085 -0.0028 0.4799 -0.0075 -0.0045 0.0015 -0.0002 0.0033 -0.0022 -0.0006 -0.0320 -0.0008 -0.0155 -0.0048 -0.0038 0.0031 ( 50.33%) -0.7095* C 5 s( 35.62%)p 1.81( 64.33%)d 0.00( 0.05%) 0.0001 0.5967 0.0114 0.0008 0.0005 0.0757 0.0233 -0.0072 0.0008 0.6683 -0.0015 -0.0048 -0.0001 -0.4362 -0.0040 0.0073 0.0008 0.0042 -0.0017 -0.0037 0.0016 -0.0167 0.0012 -0.0126 0.0033 0.0032 -0.0015 399. (0.01930) BD*( 1) C 4 - H 11 ( 37.29%) 0.6107* C 4 s( 29.93%)p 2.34( 70.00%)d 0.00( 0.08%) -0.0003 0.5467 -0.0191 -0.0022 -0.0007 -0.6534 0.0004 0.0101 0.0037 0.4847 0.0018 -0.0053 -0.0019 -0.1945 -0.0050 0.0013 0.0001 -0.0193 -0.0052 0.0074 0.0027 -0.0101 0.0034 0.0058 0.0009 -0.0123 -0.0007 ( 62.71%) -0.7919* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0042 0.0015 0.0144 -0.0091 0.0018 400. (0.03073) BD*( 1) C 5 - O 6 ( 64.60%) 0.8038* C 5 s( 28.91%)p 2.46( 71.00%)d 0.00( 0.09%) -0.0001 0.5368 -0.0304 -0.0009 -0.0014 -0.7739 0.0445 0.0093 0.0025 -0.2820 0.0095 0.0028 -0.0027 0.1693 -0.0244 -0.0080 -0.0020 0.0123 -0.0039 -0.0109 0.0050 -0.0060 -0.0009 0.0187 -0.0067 -0.0121 0.0038 ( 35.40%) -0.5949* O 6 s( 38.20%)p 1.61( 61.46%)d 0.01( 0.35%) 0.0000 0.6179 0.0121 -0.0015 -0.0003 0.6483 -0.0202 -0.0052 -0.0009 0.1398 0.0005 0.0029 -0.0012 -0.4175 0.0039 -0.0052 0.0015 0.0221 0.0010 -0.0400 -0.0018 -0.0107 -0.0006 0.0339 0.0030 -0.0097 -0.0015 401. (0.61209) BD*( 2) C 5 - O 6 ( 79.12%) 0.8895* C 5 s( 0.96%)p99.99( 98.88%)d 0.16( 0.16%) 0.0006 0.0952 -0.0223 0.0056 0.0005 0.0867 0.0358 -0.0084 0.0038 0.4714 0.0195 0.0091 0.0136 0.8697 0.0107 0.0217 0.0113 -0.0116 0.0016 -0.0262 0.0119 -0.0020 0.0064 -0.0080 -0.0036 0.0220 -0.0031 ( 20.88%) -0.4569* O 6 s( 0.42%)p99.99( 99.39%)d 0.47( 0.20%) -0.0005 -0.0642 -0.0053 0.0002 -0.0002 0.5101 -0.0050 -0.0101 -0.0004 0.3047 -0.0102 0.0074 -0.0005 0.8003 -0.0057 0.0063 0.0002 0.0217 0.0007 0.0175 0.0001 0.0048 -0.0004 0.0128 0.0005 -0.0317 -0.0008 402. (0.04394) BD*( 1) C 5 - C 7 ( 50.71%) 0.7121* C 5 s( 34.25%)p 1.92( 65.68%)d 0.00( 0.07%) -0.0001 0.5851 0.0118 -0.0010 0.0001 0.6208 0.0237 -0.0081 -0.0010 -0.4994 0.0148 -0.0005 0.0012 0.1444 -0.0158 0.0001 -0.0024 -0.0176 0.0015 0.0096 -0.0029 -0.0053 -0.0049 0.0074 0.0000 -0.0115 -0.0013 ( 49.29%) -0.7020* C 7 s( 34.98%)p 1.86( 64.90%)d 0.00( 0.12%) 0.0001 0.5914 0.0047 0.0017 0.0014 -0.6646 0.0276 0.0035 -0.0012 0.4200 0.0105 -0.0104 0.0027 -0.1724 -0.0146 0.0071 -0.0021 -0.0226 -0.0045 0.0073 0.0039 -0.0166 0.0046 0.0076 0.0012 -0.0150 -0.0003 403. (0.01449) BD*( 1) C 7 - C 8 ( 50.74%) 0.7123* C 7 s( 37.00%)p 1.70( 62.89%)d 0.00( 0.11%) -0.0001 0.6077 -0.0278 0.0001 -0.0001 0.7231 -0.0380 -0.0032 0.0016 0.1799 0.0204 -0.0109 0.0027 -0.2675 -0.0070 0.0088 -0.0023 0.0103 0.0045 -0.0170 -0.0038 -0.0162 0.0057 0.0145 0.0063 -0.0111 -0.0004 ( 49.26%) -0.7019* C 8 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) -0.0001 0.6062 -0.0148 -0.0013 0.0004 -0.7074 0.0039 0.0129 -0.0031 -0.2031 0.0320 -0.0058 0.0013 0.2962 -0.0233 0.0019 -0.0003 0.0016 0.0065 -0.0127 -0.0038 -0.0118 0.0056 0.0211 0.0019 -0.0150 0.0025 404. (0.38586) BD*( 2) C 7 - C 8 ( 47.94%) 0.6924* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0046 0.0006 -0.0002 -0.0001 -0.1551 -0.0049 -0.0046 0.0006 -0.5799 -0.0147 -0.0154 0.0010 -0.7988 -0.0211 -0.0208 0.0019 -0.0061 -0.0042 -0.0043 -0.0053 -0.0029 0.0002 0.0031 0.0004 0.0103 0.0044 ( 52.06%) -0.7215* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0016 0.0008 0.0007 0.0001 -0.1645 -0.0058 -0.0055 0.0001 -0.5820 -0.0198 -0.0181 0.0006 -0.7949 -0.0269 -0.0249 0.0006 0.0065 0.0053 0.0075 0.0074 -0.0011 -0.0007 0.0017 0.0009 -0.0027 -0.0038 405. (0.01441) BD*( 1) C 7 - H 10 ( 40.80%) 0.6388* C 7 s( 27.91%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0003 0.5280 0.0171 -0.0025 -0.0012 -0.0870 0.0077 0.0024 0.0018 -0.6734 0.0024 0.0105 0.0028 0.5089 -0.0032 -0.0081 -0.0024 0.0010 0.0031 -0.0023 -0.0004 -0.0210 -0.0037 -0.0105 -0.0068 -0.0010 0.0031 ( 59.20%) -0.7694* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0033 0.0010 0.0034 0.0123 -0.0096 406. (0.01755) BD*( 1) C 8 - H 9 ( 41.61%) 0.6450* C 8 s( 26.68%)p 2.75( 73.25%)d 0.00( 0.06%) 0.0004 -0.5162 -0.0184 0.0034 0.0004 -0.6719 -0.0063 0.0121 0.0027 0.4838 -0.0036 -0.0080 -0.0020 -0.2162 0.0041 0.0032 0.0009 0.0174 0.0056 -0.0066 -0.0044 0.0084 -0.0031 -0.0067 -0.0006 0.0104 0.0007 ( 58.39%) -0.7641* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0032 -0.0008 0.0129 -0.0092 0.0041 407. (0.01490) BD*( 1) C 16 - H 17 ( 40.37%) 0.6353* C 16 s( 32.25%)p 2.10( 67.62%)d 0.00( 0.12%) 0.0001 -0.5679 0.0037 -0.0034 0.0004 -0.4824 0.0006 0.0006 -0.0020 0.0933 -0.0093 0.0030 -0.0008 0.6591 -0.0150 0.0073 0.0042 0.0028 0.0013 0.0265 0.0075 -0.0039 -0.0018 -0.0048 -0.0036 -0.0192 -0.0050 ( 59.63%) -0.7722* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0038 0.0007 0.0091 -0.0004 -0.0185 408. (0.01395) BD*( 1) C 16 - H 18 ( 40.15%) 0.6336* C 16 s( 32.16%)p 2.11( 67.72%)d 0.00( 0.12%) 0.0001 -0.5670 0.0063 -0.0047 0.0004 0.1779 -0.0025 0.0066 0.0023 0.6636 -0.0153 0.0103 0.0028 -0.4525 0.0020 -0.0031 -0.0024 -0.0141 -0.0029 0.0125 0.0010 0.0203 0.0094 0.0181 0.0042 0.0037 0.0004 ( 59.85%) -0.7736* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0030 0.0007 -0.0073 -0.0156 0.0115 409. (0.09925) BD*( 1) C 16 - C 19 ( 46.29%) 0.6803* C 16 s( 34.47%)p 1.90( 65.33%)d 0.01( 0.19%) -0.0001 -0.5871 -0.0007 0.0029 -0.0012 0.1541 -0.0076 0.0022 -0.0013 -0.7392 0.0121 0.0048 0.0040 -0.2880 0.0041 0.0037 0.0012 0.0157 -0.0005 0.0044 0.0000 -0.0238 -0.0004 0.0298 0.0002 0.0147 -0.0001 ( 53.71%) -0.7329* C 19 s( 31.53%)p 2.17( 68.41%)d 0.00( 0.07%) -0.0001 -0.5608 -0.0279 -0.0015 -0.0018 -0.1555 -0.0010 0.0058 0.0022 0.7554 0.0033 -0.0173 -0.0054 0.2980 0.0024 -0.0068 -0.0016 0.0094 -0.0006 -0.0044 -0.0052 -0.0155 0.0013 0.0133 -0.0053 0.0093 -0.0000 410. (0.25827) BD*( 1) C 16 -Cl 22 ( 81.56%) 0.9031* C 16 s( 1.09%)p90.40( 98.69%)d 0.20( 0.22%) 0.0001 0.1002 0.0149 -0.0256 -0.0019 -0.8390 -0.0590 0.0367 0.0049 -0.0486 -0.0044 0.0079 0.0025 -0.5233 -0.0344 0.0249 0.0044 0.0083 -0.0014 0.0352 -0.0029 -0.0002 0.0037 0.0280 -0.0049 0.0025 -0.0023 ( 18.44%) -0.4294*Cl 22 s( 7.49%)p12.35( 92.47%)d 0.01( 0.04%) 0.0000 0.0001 0.2735 -0.0079 0.0012 -0.0004 -0.0000 0.0001 0.7416 -0.0056 -0.0009 -0.0000 -0.0000 0.0000 0.2336 0.0018 0.0023 0.0005 -0.0000 0.0000 0.5658 -0.0032 0.0006 0.0002 -0.0000 0.0048 0.0005 0.0158 0.0001 0.0034 0.0003 0.0106 -0.0002 -0.0002 0.0001 411. (0.05480) BD*( 1) C 19 - O 20 ( 64.94%) 0.8058* C 19 s( 34.00%)p 1.94( 65.91%)d 0.00( 0.10%) -0.0000 0.5829 -0.0152 0.0003 -0.0016 0.2814 -0.0080 -0.0050 -0.0028 0.6468 -0.0538 -0.0039 -0.0014 -0.3981 0.0071 0.0062 0.0012 0.0144 -0.0055 -0.0081 0.0043 -0.0226 0.0044 -0.0080 0.0052 -0.0001 0.0028 ( 35.06%) -0.5921* O 20 s( 37.85%)p 1.63( 61.72%)d 0.01( 0.44%) 0.0000 0.6151 -0.0018 -0.0070 -0.0002 -0.3476 0.0165 0.0022 0.0011 -0.5874 0.0134 -0.0001 0.0025 0.3881 -0.0171 -0.0001 -0.0015 0.0351 0.0028 -0.0225 -0.0021 -0.0454 -0.0034 -0.0219 -0.0016 -0.0077 -0.0000 412. (0.05170) BD*( 1) C 19 - O 21 ( 64.86%) 0.8054* C 19 s( 34.20%)p 1.92( 65.71%)d 0.00( 0.10%) 0.0000 -0.5846 0.0146 0.0026 0.0014 0.4581 -0.0239 -0.0035 -0.0012 -0.0779 0.0284 -0.0050 0.0000 -0.6617 0.0414 0.0098 0.0030 -0.0000 -0.0019 0.0227 -0.0061 0.0004 0.0023 -0.0107 0.0010 -0.0164 0.0047 ( 35.14%) -0.5928* O 21 s( 38.34%)p 1.60( 61.22%)d 0.01( 0.44%) -0.0000 -0.6191 0.0062 0.0072 0.0001 -0.4027 0.0145 0.0005 0.0017 0.0212 0.0036 -0.0014 -0.0002 0.6700 -0.0218 -0.0005 -0.0024 0.0017 0.0000 0.0504 0.0043 -0.0023 0.0000 -0.0177 -0.0013 -0.0383 -0.0029 413. (0.40390) BD*( 2) C 19 - O 21 ( 75.06%) 0.8664* C 19 s( 0.04%)p99.99( 99.79%)d 3.82( 0.17%) -0.0001 0.0207 -0.0020 0.0031 0.0002 0.8264 0.0364 0.0240 0.0144 -0.0348 -0.0015 0.0016 0.0019 0.5578 0.0195 0.0044 0.0092 -0.0025 -0.0021 0.0155 0.0020 -0.0045 -0.0015 -0.0183 -0.0030 0.0324 0.0034 ( 24.94%) -0.4994* O 21 s( 0.03%)p99.99( 99.66%)d10.63( 0.31%) 0.0000 0.0169 -0.0021 -0.0008 0.0000 0.8467 -0.0078 0.0010 -0.0003 -0.0531 0.0006 0.0019 -0.0000 0.5262 -0.0031 0.0024 -0.0003 -0.0065 0.0007 -0.0234 -0.0004 -0.0002 0.0004 0.0247 0.0006 -0.0433 -0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) C 1 - H 14 167.0 291.0 167.0 284.3 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 103.0 146.2 104.2 144.7 1.9 -- -- -- 6. BD ( 1) C 2 - C 8 53.1 259.7 53.3 262.1 1.9 -- -- -- 7. BD ( 1) C 3 - C 4 69.8 193.5 69.4 194.8 1.3 109.9 12.2 1.3 8. BD ( 2) C 3 - C 4 69.8 193.5 143.6 253.7 90.1 36.3 72.2 89.4 9. BD ( 1) C 3 - H 12 126.1 82.5 126.1 81.1 1.1 -- -- -- 10. BD ( 1) C 4 - C 5 53.5 258.9 54.0 260.2 1.2 122.9 82.0 4.5 11. BD ( 1) C 4 - H 11 102.3 143.8 103.9 143.1 1.7 -- -- -- 12. BD ( 1) C 5 - O 6 68.5 195.6 80.0 200.8 12.6 123.2 12.9 11.9 13. BD ( 2) C 5 - O 6 68.5 195.6 30.0 77.1 84.5 144.1 211.4 103.1 14. BD ( 1) C 5 - C 7 77.2 326.8 81.0 322.7 5.6 -- -- -- 16. BD ( 2) C 7 - C 8 110.8 14.9 143.1 254.9 89.8 142.7 254.2 89.6 17. BD ( 1) C 7 - H 10 53.1 261.7 53.2 263.5 1.4 -- -- -- 19. BD ( 1) C 16 - H 17 147.6 347.8 143.2 349.9 4.6 -- -- -- 20. BD ( 1) C 16 - H 18 58.7 250.9 56.4 254.4 3.8 -- -- -- 22. BD ( 1) C 16 -Cl 22 125.3 193.8 121.6 182.8 9.8 53.9 18.0 3.5 23. BD ( 1) C 19 - O 20 121.7 62.4 120.7 65.7 3.0 60.7 240.2 3.1 24. BD ( 1) C 19 - O 21 33.0 177.0 35.5 172.8 3.5 149.1 356.6 2.1 25. BD ( 2) C 19 - O 21 33.0 177.0 56.8 357.9 89.7 58.0 356.5 89.0 43. LP ( 1) C 2 -- -- 37.4 73.3 -- -- -- -- 44. LP ( 1) O 6 -- -- 51.8 236.6 -- -- -- -- 45. LP ( 2) O 6 -- -- 89.4 118.2 -- -- -- -- 46. LP ( 1) O 20 -- -- 119.3 65.7 -- -- -- -- 47. LP ( 2) O 20 -- -- 132.2 299.8 -- -- -- -- 48. LP ( 3) O 20 -- -- 55.8 353.9 -- -- -- -- 49. LP ( 1) O 21 -- -- 33.0 177.1 -- -- -- -- 50. LP ( 2) O 21 -- -- 89.7 86.5 -- -- -- -- 51. LP ( 1)Cl 22 -- -- 141.7 40.3 -- -- -- -- 53. LP ( 3)Cl 22 -- -- 104.1 291.6 -- -- -- -- 396. BD*( 2) C 3 - C 4 69.8 193.5 143.6 253.7 90.1 36.3 72.2 89.4 401. BD*( 2) C 5 - O 6 68.5 195.6 30.0 77.1 84.5 144.1 211.4 103.1 404. BD*( 2) C 7 - C 8 110.8 14.9 143.1 254.9 89.8 142.7 254.2 89.6 410. BD*( 1) C 16 -Cl 22 125.3 193.8 121.6 182.8 9.8 53.9 18.0 3.5 413. BD*( 2) C 19 - O 21 33.0 177.0 56.8 357.9 89.7 58.0 356.5 89.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 98. RY*( 1) C 3 1.65 1.97 0.051 1. BD ( 1) C 1 - C 2 /208. RY*( 1) C 8 1.49 1.98 0.049 1. BD ( 1) C 1 - C 2 /390. BD*( 1) C 1 - H 13 0.54 0.99 0.021 1. BD ( 1) C 1 - C 2 /391. BD*( 1) C 1 - H 14 0.56 0.98 0.021 1. BD ( 1) C 1 - C 2 /392. BD*( 1) C 1 - H 15 0.57 0.99 0.021 1. BD ( 1) C 1 - C 2 /393. BD*( 1) C 2 - C 3 1.98 1.22 0.044 1. BD ( 1) C 1 - C 2 /394. BD*( 1) C 2 - C 8 2.05 1.22 0.045 1. BD ( 1) C 1 - C 2 /395. BD*( 1) C 3 - C 4 2.29 1.25 0.048 1. BD ( 1) C 1 - C 2 /403. BD*( 1) C 7 - C 8 2.36 1.23 0.048 2. BD ( 1) C 1 - H 13 / 78. RY*( 3) C 2 0.90 1.69 0.035 2. BD ( 1) C 1 - H 13 /393. BD*( 1) C 2 - C 3 4.14 1.11 0.061 3. BD ( 1) C 1 - H 14 / 43. LP ( 1) C 2 3.87 0.43 0.055 3. BD ( 1) C 1 - H 14 / 77. RY*( 2) C 2 1.16 1.12 0.032 3. BD ( 1) C 1 - H 14 /394. BD*( 1) C 2 - C 8 1.20 1.12 0.033 4. BD ( 1) C 1 - H 15 / 43. LP ( 1) C 2 2.21 0.43 0.042 4. BD ( 1) C 1 - H 15 / 77. RY*( 2) C 2 0.60 1.12 0.023 4. BD ( 1) C 1 - H 15 / 78. RY*( 3) C 2 0.51 1.69 0.026 4. BD ( 1) C 1 - H 15 /394. BD*( 1) C 2 - C 8 2.62 1.12 0.048 5. BD ( 1) C 2 - C 3 / 54. RY*( 1) C 1 1.05 1.29 0.033 5. BD ( 1) C 2 - C 3 /120. RY*( 1) C 4 1.48 2.07 0.050 5. BD ( 1) C 2 - C 3 /121. RY*( 2) C 4 1.60 1.85 0.049 5. BD ( 1) C 2 - C 3 /208. RY*( 1) C 8 0.99 2.02 0.040 5. BD ( 1) C 2 - C 3 /209. RY*( 2) C 8 0.64 1.78 0.030 5. BD ( 1) C 2 - C 3 /389. BD*( 1) C 1 - C 2 1.81 1.08 0.040 5. BD ( 1) C 2 - C 3 /390. BD*( 1) C 1 - H 13 0.83 1.03 0.026 5. BD ( 1) C 2 - C 3 /394. BD*( 1) C 2 - C 8 3.87 1.26 0.062 5. BD ( 1) C 2 - C 3 /395. BD*( 1) C 3 - C 4 3.24 1.28 0.058 5. BD ( 1) C 2 - C 3 /397. BD*( 1) C 3 - H 12 0.81 1.10 0.027 5. BD ( 1) C 2 - C 3 /399. BD*( 1) C 4 - H 11 2.14 1.17 0.045 5. BD ( 1) C 2 - C 3 /406. BD*( 1) C 8 - H 9 3.20 1.09 0.053 6. BD ( 1) C 2 - C 8 / 54. RY*( 1) C 1 0.71 1.30 0.027 6. BD ( 1) C 2 - C 8 / 98. RY*( 1) C 3 1.08 2.02 0.042 6. BD ( 1) C 2 - C 8 /186. RY*( 1) C 7 0.81 2.10 0.037 6. BD ( 1) C 2 - C 8 /187. RY*( 2) C 7 2.12 1.56 0.052 6. BD ( 1) C 2 - C 8 /191. RY*( 6) C 7 0.51 2.49 0.032 6. BD ( 1) C 2 - C 8 /389. BD*( 1) C 1 - C 2 1.91 1.08 0.041 6. BD ( 1) C 2 - C 8 /392. BD*( 1) C 1 - H 15 0.59 1.03 0.022 6. BD ( 1) C 2 - C 8 /393. BD*( 1) C 2 - C 3 3.86 1.26 0.062 6. BD ( 1) C 2 - C 8 /397. BD*( 1) C 3 - H 12 2.87 1.11 0.051 6. BD ( 1) C 2 - C 8 /403. BD*( 1) C 7 - C 8 3.49 1.27 0.060 6. BD ( 1) C 2 - C 8 /405. BD*( 1) C 7 - H 10 2.37 1.12 0.046 6. BD ( 1) C 2 - C 8 /406. BD*( 1) C 8 - H 9 0.92 1.10 0.028 7. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 2 0.99 2.11 0.041 7. BD ( 1) C 3 - C 4 / 78. RY*( 3) C 2 1.41 1.83 0.046 7. BD ( 1) C 3 - C 4 /144. RY*( 3) C 5 1.26 2.50 0.050 7. BD ( 1) C 3 - C 4 /147. RY*( 6) C 5 0.50 2.71 0.033 7. BD ( 1) C 3 - C 4 /389. BD*( 1) C 1 - C 2 3.91 1.08 0.058 7. BD ( 1) C 3 - C 4 /393. BD*( 1) C 2 - C 3 3.91 1.26 0.063 7. BD ( 1) C 3 - C 4 /397. BD*( 1) C 3 - H 12 1.02 1.11 0.030 7. BD ( 1) C 3 - C 4 /398. BD*( 1) C 4 - C 5 1.86 1.23 0.043 7. BD ( 1) C 3 - C 4 /399. BD*( 1) C 4 - H 11 1.31 1.18 0.035 7. BD ( 1) C 3 - C 4 /400. BD*( 1) C 5 - O 6 3.07 1.21 0.054 8. BD ( 2) C 3 - C 4 / 43. LP ( 1) C 2 37.83 0.14 0.086 8. BD ( 2) C 3 - C 4 / 77. RY*( 2) C 2 0.56 0.82 0.020 8. BD ( 2) C 3 - C 4 /396. BD*( 2) C 3 - C 4 0.51 0.29 0.011 8. BD ( 2) C 3 - C 4 /401. BD*( 2) C 5 - O 6 23.90 0.27 0.079 9. BD ( 1) C 3 - H 12 / 76. RY*( 1) C 2 1.68 1.93 0.051 9. BD ( 1) C 3 - H 12 /120. RY*( 1) C 4 1.49 1.90 0.048 9. BD ( 1) C 3 - H 12 /393. BD*( 1) C 2 - C 3 0.50 1.08 0.021 9. BD ( 1) C 3 - H 12 /394. BD*( 1) C 2 - C 8 4.24 1.09 0.061 9. BD ( 1) C 3 - H 12 /395. BD*( 1) C 3 - C 4 0.73 1.12 0.025 9. BD ( 1) C 3 - H 12 /398. BD*( 1) C 4 - C 5 3.88 1.06 0.058 10. BD ( 1) C 4 - C 5 / 98. RY*( 1) C 3 0.54 1.97 0.029 10. BD ( 1) C 4 - C 5 / 99. RY*( 2) C 3 1.95 1.85 0.054 10. BD ( 1) C 4 - C 5 /164. RY*( 1) O 6 1.38 1.46 0.040 10. BD ( 1) C 4 - C 5 /186. RY*( 1) C 7 1.18 2.06 0.044 10. BD ( 1) C 4 - C 5 /395. BD*( 1) C 3 - C 4 2.58 1.25 0.051 10. BD ( 1) C 4 - C 5 /397. BD*( 1) C 3 - H 12 2.91 1.07 0.050 10. BD ( 1) C 4 - C 5 /399. BD*( 1) C 4 - H 11 0.70 1.14 0.025 10. BD ( 1) C 4 - C 5 /400. BD*( 1) C 5 - O 6 1.05 1.16 0.031 10. BD ( 1) C 4 - C 5 /402. BD*( 1) C 5 - C 7 2.15 1.18 0.045 10. BD ( 1) C 4 - C 5 /405. BD*( 1) C 7 - H 10 2.58 1.08 0.047 11. BD ( 1) C 4 - H 11 / 98. RY*( 1) C 3 1.20 1.81 0.042 11. BD ( 1) C 4 - H 11 /142. RY*( 1) C 5 1.08 1.67 0.038 11. BD ( 1) C 4 - H 11 /146. RY*( 5) C 5 0.50 2.02 0.029 11. BD ( 1) C 4 - H 11 /393. BD*( 1) C 2 - C 3 4.44 1.05 0.061 11. BD ( 1) C 4 - H 11 /395. BD*( 1) C 3 - C 4 1.04 1.08 0.030 11. BD ( 1) C 4 - H 11 /397. BD*( 1) C 3 - H 12 0.59 0.90 0.021 11. BD ( 1) C 4 - H 11 /398. BD*( 1) C 4 - C 5 0.51 1.02 0.021 11. BD ( 1) C 4 - H 11 /402. BD*( 1) C 5 - C 7 3.56 1.02 0.054 12. BD ( 1) C 5 - O 6 /142. RY*( 1) C 5 0.92 2.11 0.039 12. BD ( 1) C 5 - O 6 /186. RY*( 1) C 7 0.60 2.33 0.033 12. BD ( 1) C 5 - O 6 /395. BD*( 1) C 3 - C 4 1.04 1.52 0.036 12. BD ( 1) C 5 - O 6 /398. BD*( 1) C 4 - C 5 1.43 1.46 0.041 12. BD ( 1) C 5 - O 6 /401. BD*( 2) C 5 - O 6 2.62 0.94 0.053 12. BD ( 1) C 5 - O 6 /402. BD*( 1) C 5 - C 7 1.66 1.45 0.044 12. BD ( 1) C 5 - O 6 /403. BD*( 1) C 7 - C 8 1.12 1.50 0.037 13. BD ( 2) C 5 - O 6 /396. BD*( 2) C 3 - C 4 4.06 0.35 0.036 13. BD ( 2) C 5 - O 6 /400. BD*( 1) C 5 - O 6 0.56 0.83 0.020 13. BD ( 2) C 5 - O 6 /401. BD*( 2) C 5 - O 6 2.16 0.33 0.028 13. BD ( 2) C 5 - O 6 /404. BD*( 2) C 7 - C 8 4.42 0.34 0.037 14. BD ( 1) C 5 - C 7 /120. RY*( 1) C 4 0.74 2.04 0.035 14. BD ( 1) C 5 - C 7 /121. RY*( 2) C 4 0.56 1.82 0.029 14. BD ( 1) C 5 - C 7 /164. RY*( 1) O 6 0.91 1.46 0.033 14. BD ( 1) C 5 - C 7 /208. RY*( 1) C 8 0.60 1.99 0.031 14. BD ( 1) C 5 - C 7 /209. RY*( 2) C 8 1.72 1.75 0.049 14. BD ( 1) C 5 - C 7 /398. BD*( 1) C 4 - C 5 1.90 1.19 0.043 14. BD ( 1) C 5 - C 7 /399. BD*( 1) C 4 - H 11 2.24 1.14 0.045 14. BD ( 1) C 5 - C 7 /400. BD*( 1) C 5 - O 6 1.12 1.17 0.032 14. BD ( 1) C 5 - C 7 /403. BD*( 1) C 7 - C 8 2.75 1.23 0.052 14. BD ( 1) C 5 - C 7 /405. BD*( 1) C 7 - H 10 0.70 1.08 0.025 14. BD ( 1) C 5 - C 7 /406. BD*( 1) C 8 - H 9 2.93 1.06 0.050 15. BD ( 1) C 7 - C 8 / 76. RY*( 1) C 2 1.10 2.12 0.043 15. BD ( 1) C 7 - C 8 / 78. RY*( 3) C 2 1.55 1.84 0.048 15. BD ( 1) C 7 - C 8 /142. RY*( 1) C 5 0.57 1.89 0.029 15. BD ( 1) C 7 - C 8 /144. RY*( 3) C 5 0.94 2.50 0.044 15. BD ( 1) C 7 - C 8 /389. BD*( 1) C 1 - C 2 4.05 1.09 0.059 15. BD ( 1) C 7 - C 8 /394. BD*( 1) C 2 - C 8 3.95 1.27 0.063 15. BD ( 1) C 7 - C 8 /400. BD*( 1) C 5 - O 6 2.88 1.21 0.053 15. BD ( 1) C 7 - C 8 /402. BD*( 1) C 5 - C 7 2.03 1.23 0.045 15. BD ( 1) C 7 - C 8 /405. BD*( 1) C 7 - H 10 1.14 1.13 0.032 15. BD ( 1) C 7 - C 8 /406. BD*( 1) C 8 - H 9 1.03 1.10 0.030 16. BD ( 2) C 7 - C 8 / 43. LP ( 1) C 2 33.72 0.14 0.085 16. BD ( 2) C 7 - C 8 / 77. RY*( 2) C 2 0.79 0.83 0.024 16. BD ( 2) C 7 - C 8 /401. BD*( 2) C 5 - O 6 23.10 0.28 0.079 16. BD ( 2) C 7 - C 8 /404. BD*( 2) C 7 - C 8 0.59 0.28 0.012 17. BD ( 1) C 7 - H 10 /142. RY*( 1) C 5 0.89 1.70 0.035 17. BD ( 1) C 7 - H 10 /146. RY*( 5) C 5 0.56 2.04 0.030 17. BD ( 1) C 7 - H 10 /208. RY*( 1) C 8 1.20 1.84 0.042 17. BD ( 1) C 7 - H 10 /394. BD*( 1) C 2 - C 8 4.15 1.08 0.060 17. BD ( 1) C 7 - H 10 /398. BD*( 1) C 4 - C 5 3.35 1.05 0.053 17. BD ( 1) C 7 - H 10 /403. BD*( 1) C 7 - C 8 0.70 1.09 0.025 18. BD ( 1) C 8 - H 9 / 76. RY*( 1) C 2 1.76 1.94 0.052 18. BD ( 1) C 8 - H 9 /186. RY*( 1) C 7 1.40 1.94 0.047 18. BD ( 1) C 8 - H 9 /393. BD*( 1) C 2 - C 3 4.13 1.09 0.060 18. BD ( 1) C 8 - H 9 /394. BD*( 1) C 2 - C 8 0.61 1.10 0.023 18. BD ( 1) C 8 - H 9 /402. BD*( 1) C 5 - C 7 3.72 1.06 0.056 18. BD ( 1) C 8 - H 9 /403. BD*( 1) C 7 - C 8 0.65 1.11 0.024 26. CR ( 1) C 1 / 76. RY*( 1) C 2 1.14 11.49 0.102 26. CR ( 1) C 1 /393. BD*( 1) C 2 - C 3 0.59 10.64 0.071 26. CR ( 1) C 1 /394. BD*( 1) C 2 - C 8 0.61 10.64 0.073 27. CR ( 1) C 2 / 56. RY*( 3) C 1 0.58 10.84 0.071 27. CR ( 1) C 2 / 99. RY*( 2) C 3 1.38 11.23 0.111 27. CR ( 1) C 2 /209. RY*( 2) C 8 1.45 11.13 0.113 27. CR ( 1) C 2 /394. BD*( 1) C 2 - C 8 0.53 10.61 0.068 27. CR ( 1) C 2 /395. BD*( 1) C 3 - C 4 0.74 10.63 0.080 27. CR ( 1) C 2 /403. BD*( 1) C 7 - C 8 0.79 10.61 0.082 28. CR ( 1) C 3 / 76. RY*( 1) C 2 0.62 11.44 0.075 28. CR ( 1) C 3 / 78. RY*( 3) C 2 1.55 11.17 0.118 28. CR ( 1) C 3 /121. RY*( 2) C 4 2.03 11.19 0.134 28. CR ( 1) C 3 /389. BD*( 1) C 1 - C 2 1.00 10.42 0.091 28. CR ( 1) C 3 /394. BD*( 1) C 2 - C 8 0.77 10.60 0.081 28. CR ( 1) C 3 /398. BD*( 1) C 4 - C 5 0.65 10.56 0.075 29. CR ( 1) C 4 / 99. RY*( 2) C 3 1.35 11.20 0.110 29. CR ( 1) C 4 /142. RY*( 1) C 5 0.51 11.19 0.068 29. CR ( 1) C 4 /143. RY*( 2) C 5 0.81 12.03 0.088 29. CR ( 1) C 4 /144. RY*( 3) C 5 0.80 11.81 0.087 29. CR ( 1) C 4 /241. RY*( 2) H 11 0.53 12.31 0.072 29. CR ( 1) C 4 /393. BD*( 1) C 2 - C 3 0.94 10.57 0.090 29. CR ( 1) C 4 /400. BD*( 1) C 5 - O 6 0.63 10.52 0.073 29. CR ( 1) C 4 /402. BD*( 1) C 5 - C 7 0.59 10.54 0.071 30. CR ( 1) C 5 /121. RY*( 2) C 4 0.66 11.24 0.077 30. CR ( 1) C 5 /123. RY*( 4) C 4 0.57 11.38 0.072 30. CR ( 1) C 5 /187. RY*( 2) C 7 1.05 10.94 0.096 30. CR ( 1) C 5 /395. BD*( 1) C 3 - C 4 0.66 10.68 0.075 30. CR ( 1) C 5 /402. BD*( 1) C 5 - C 7 0.55 10.61 0.069 30. CR ( 1) C 5 /403. BD*( 1) C 7 - C 8 0.76 10.66 0.080 31. CR ( 1) O 6 /142. RY*( 1) C 5 4.54 20.02 0.270 31. CR ( 1) O 6 /398. BD*( 1) C 4 - C 5 0.70 19.37 0.105 31. CR ( 1) O 6 /401. BD*( 2) C 5 - O 6 1.27 18.85 0.166 31. CR ( 1) O 6 /402. BD*( 1) C 5 - C 7 0.67 19.37 0.103 32. CR ( 1) C 7 /144. RY*( 3) C 5 1.29 11.82 0.110 32. CR ( 1) C 7 /209. RY*( 2) C 8 1.38 11.11 0.111 32. CR ( 1) C 7 /394. BD*( 1) C 2 - C 8 0.87 10.59 0.086 32. CR ( 1) C 7 /398. BD*( 1) C 4 - C 5 0.58 10.56 0.071 32. CR ( 1) C 7 /400. BD*( 1) C 5 - O 6 0.64 10.53 0.074 33. CR ( 1) C 8 / 76. RY*( 1) C 2 0.60 11.45 0.074 33. CR ( 1) C 8 / 78. RY*( 3) C 2 1.74 11.17 0.125 33. CR ( 1) C 8 /187. RY*( 2) C 7 1.43 10.90 0.112 33. CR ( 1) C 8 /389. BD*( 1) C 1 - C 2 1.04 10.42 0.093 33. CR ( 1) C 8 /393. BD*( 1) C 2 - C 3 0.76 10.60 0.081 33. CR ( 1) C 8 /402. BD*( 1) C 5 - C 7 0.67 10.56 0.076 43. LP ( 1) C 2 / 55. RY*( 2) C 1 1.32 1.22 0.048 43. LP ( 1) C 2 / 77. RY*( 2) C 2 1.00 0.68 0.031 43. LP ( 1) C 2 /100. RY*( 3) C 3 2.78 1.09 0.065 43. LP ( 1) C 2 /210. RY*( 3) C 8 3.41 0.77 0.061 43. LP ( 1) C 2 /391. BD*( 1) C 1 - H 14 7.70 0.45 0.069 43. LP ( 1) C 2 /392. BD*( 1) C 1 - H 15 4.54 0.45 0.053 43. LP ( 1) C 2 /396. BD*( 2) C 3 - C 4 67.27 0.15 0.106 43. LP ( 1) C 2 /404. BD*( 2) C 7 - C 8 82.84 0.14 0.109 44. LP ( 1) O 6 /142. RY*( 1) C 5 10.60 1.77 0.123 44. LP ( 1) O 6 /398. BD*( 1) C 4 - C 5 7.20 1.12 0.080 44. LP ( 1) O 6 /401. BD*( 2) C 5 - O 6 3.54 0.60 0.049 45. LP ( 2) O 6 /142. RY*( 1) C 5 1.45 1.47 0.044 45. LP ( 2) O 6 /145. RY*( 4) C 5 1.23 2.57 0.053 45. LP ( 2) O 6 /398. BD*( 1) C 4 - C 5 5.15 0.82 0.061 45. LP ( 2) O 6 /401. BD*( 2) C 5 - O 6 12.48 0.30 0.061 45. LP ( 2) O 6 /402. BD*( 1) C 5 - C 7 12.77 0.82 0.095 396. BD*( 2) C 3 - C 4 /102. RY*( 5) C 3 0.55 1.60 0.067 396. BD*( 2) C 3 - C 4 /122. RY*( 3) C 4 2.34 0.46 0.074 401. BD*( 2) C 5 - O 6 /142. RY*( 1) C 5 1.07 1.17 0.056 401. BD*( 2) C 5 - O 6 /143. RY*( 2) C 5 1.40 2.01 0.085 401. BD*( 2) C 5 - O 6 /144. RY*( 3) C 5 1.08 1.79 0.071 401. BD*( 2) C 5 - O 6 /149. RY*( 8) C 5 0.80 1.87 0.063 401. BD*( 2) C 5 - O 6 /165. RY*( 2) O 6 1.96 0.65 0.058 401. BD*( 2) C 5 - O 6 /396. BD*( 2) C 3 - C 4 217.68 0.02 0.089 401. BD*( 2) C 5 - O 6 /400. BD*( 1) C 5 - O 6 5.56 0.50 0.083 401. BD*( 2) C 5 - O 6 /402. BD*( 1) C 5 - C 7 1.23 0.51 0.039 404. BD*( 2) C 7 - C 8 /188. RY*( 3) C 7 2.50 0.61 0.079 404. BD*( 2) C 7 - C 8 /210. RY*( 3) C 8 0.57 0.63 0.038 404. BD*( 2) C 7 - C 8 /396. BD*( 2) C 3 - C 4 5.21 0.01 0.013 from unit 1 to unit 2 10. BD ( 1) C 4 - C 5 /265. RY*( 1) C 16 0.10 1.40 0.011 11. BD ( 1) C 4 - H 11 /410. BD*( 1) C 16 -Cl 22 0.07 0.46 0.006 12. BD ( 1) C 5 - O 6 /265. RY*( 1) C 16 0.23 1.68 0.017 12. BD ( 1) C 5 - O 6 /270. RY*( 6) C 16 0.08 2.10 0.012 12. BD ( 1) C 5 - O 6 /271. RY*( 7) C 16 0.07 1.79 0.010 12. BD ( 1) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.10 1.42 0.011 12. BD ( 1) C 5 - O 6 /410. BD*( 1) C 16 -Cl 22 1.91 0.90 0.039 13. BD ( 2) C 5 - O 6 /266. RY*( 2) C 16 0.23 1.15 0.015 13. BD ( 2) C 5 - O 6 /267. RY*( 3) C 16 0.15 1.23 0.012 13. BD ( 2) C 5 - O 6 /268. RY*( 4) C 16 0.05 1.21 0.007 13. BD ( 2) C 5 - O 6 /274. RY*( 10) C 16 0.10 1.46 0.011 13. BD ( 2) C 5 - O 6 /277. RY*( 13) C 16 0.07 3.44 0.014 13. BD ( 2) C 5 - O 6 /285. RY*( 21) C 16 0.06 23.60 0.034 13. BD ( 2) C 5 - O 6 /407. BD*( 1) C 16 - H 17 0.49 0.80 0.018 13. BD ( 2) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.36 0.81 0.016 13. BD ( 2) C 5 - O 6 /410. BD*( 1) C 16 -Cl 22 10.90 0.29 0.052 14. BD ( 1) C 5 - C 7 /410. BD*( 1) C 16 -Cl 22 0.19 0.63 0.010 31. CR ( 1) O 6 /407. BD*( 1) C 16 - H 17 0.06 19.32 0.031 31. CR ( 1) O 6 /408. BD*( 1) C 16 - H 18 0.11 19.33 0.042 31. CR ( 1) O 6 /410. BD*( 1) C 16 -Cl 22 1.07 18.81 0.135 44. LP ( 1) O 6 /268. RY*( 4) C 16 0.27 1.48 0.018 44. LP ( 1) O 6 /292. RY*( 1) H 18 0.08 1.45 0.010 44. LP ( 1) O 6 /407. BD*( 1) C 16 - H 17 0.22 1.07 0.014 44. LP ( 1) O 6 /408. BD*( 1) C 16 - H 18 0.42 1.08 0.019 44. LP ( 1) O 6 /410. BD*( 1) C 16 -Cl 22 7.55 0.55 0.061 45. LP ( 2) O 6 /266. RY*( 2) C 16 0.08 1.13 0.009 45. LP ( 2) O 6 /267. RY*( 3) C 16 0.29 1.20 0.018 45. LP ( 2) O 6 /272. RY*( 8) C 16 0.08 1.00 0.009 45. LP ( 2) O 6 /285. RY*( 21) C 16 0.06 23.57 0.035 45. LP ( 2) O 6 /407. BD*( 1) C 16 - H 17 0.51 0.77 0.019 45. LP ( 2) O 6 /408. BD*( 1) C 16 - H 18 0.70 0.78 0.022 45. LP ( 2) O 6 /409. BD*( 1) C 16 - C 19 0.48 0.68 0.017 45. LP ( 2) O 6 /410. BD*( 1) C 16 -Cl 22 25.87 0.26 0.074 45. LP ( 2) O 6 /413. BD*( 2) C 19 - O 21 0.41 0.36 0.011 401. BD*( 2) C 5 - O 6 /407. BD*( 1) C 16 - H 17 0.24 0.47 0.017 401. BD*( 2) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.09 0.48 0.011 401. BD*( 2) C 5 - O 6 /413. BD*( 2) C 19 - O 21 0.05 0.05 0.002 from unit 2 to unit 1 19. BD ( 1) C 16 - H 17 /142. RY*( 1) C 5 0.10 1.71 0.012 19. BD ( 1) C 16 - H 17 /164. RY*( 1) O 6 0.06 1.33 0.008 19. BD ( 1) C 16 - H 17 /166. RY*( 3) O 6 0.25 1.50 0.017 19. BD ( 1) C 16 - H 17 /396. BD*( 2) C 3 - C 4 0.05 0.56 0.005 19. BD ( 1) C 16 - H 17 /400. BD*( 1) C 5 - O 6 0.10 1.03 0.009 19. BD ( 1) C 16 - H 17 /401. BD*( 2) C 5 - O 6 0.47 0.54 0.017 19. BD ( 1) C 16 - H 17 /402. BD*( 1) C 5 - C 7 0.05 1.05 0.007 20. BD ( 1) C 16 - H 18 /142. RY*( 1) C 5 0.06 1.70 0.009 20. BD ( 1) C 16 - H 18 /164. RY*( 1) O 6 0.08 1.32 0.009 20. BD ( 1) C 16 - H 18 /166. RY*( 3) O 6 0.53 1.50 0.025 20. BD ( 1) C 16 - H 18 /167. RY*( 4) O 6 0.05 1.97 0.009 20. BD ( 1) C 16 - H 18 /168. RY*( 5) O 6 0.06 2.37 0.011 20. BD ( 1) C 16 - H 18 /400. BD*( 1) C 5 - O 6 0.31 1.03 0.016 20. BD ( 1) C 16 - H 18 /401. BD*( 2) C 5 - O 6 0.85 0.53 0.023 21. BD ( 1) C 16 - C 19 /164. RY*( 1) O 6 0.25 1.40 0.017 21. BD ( 1) C 16 - C 19 /166. RY*( 3) O 6 0.13 1.58 0.013 21. BD ( 1) C 16 - C 19 /401. BD*( 2) C 5 - O 6 0.06 0.61 0.007 22. BD ( 1) C 16 -Cl 22 /166. RY*( 3) O 6 0.21 1.30 0.015 22. BD ( 1) C 16 -Cl 22 /400. BD*( 1) C 5 - O 6 0.06 0.84 0.006 22. BD ( 1) C 16 -Cl 22 /401. BD*( 2) C 5 - O 6 0.33 0.34 0.011 46. LP ( 1) O 20 /399. BD*( 1) C 4 - H 11 0.66 1.12 0.024 47. LP ( 2) O 20 /399. BD*( 1) C 4 - H 11 1.11 0.67 0.025 48. LP ( 3) O 20 /399. BD*( 1) C 4 - H 11 0.85 0.66 0.024 410. BD*( 1) C 16 -Cl 22 /164. RY*( 1) O 6 0.05 0.83 0.016 410. BD*( 1) C 16 -Cl 22 /166. RY*( 3) O 6 0.20 1.01 0.035 410. BD*( 1) C 16 -Cl 22 /400. BD*( 1) C 5 - O 6 0.17 0.54 0.023 410. BD*( 1) C 16 -Cl 22 /401. BD*( 2) C 5 - O 6 15.07 0.04 0.035 within unit 2 19. BD ( 1) C 16 - H 17 /298. RY*( 2) C 19 0.59 1.92 0.030 19. BD ( 1) C 16 - H 17 /410. BD*( 1) C 16 -Cl 22 0.52 0.49 0.015 19. BD ( 1) C 16 - H 17 /412. BD*( 1) C 19 - O 21 2.55 1.15 0.049 20. BD ( 1) C 16 - H 18 /297. RY*( 1) C 19 0.52 1.80 0.027 20. BD ( 1) C 16 - H 18 /410. BD*( 1) C 16 -Cl 22 0.58 0.49 0.016 20. BD ( 1) C 16 - H 18 /411. BD*( 1) C 19 - O 20 2.52 1.13 0.048 21. BD ( 1) C 16 - C 19 /298. RY*( 2) C 19 0.53 2.00 0.029 21. BD ( 1) C 16 - C 19 /319. RY*( 1) O 20 1.77 1.29 0.043 21. BD ( 1) C 16 - C 19 /341. RY*( 1) O 21 1.61 1.30 0.041 22. BD ( 1) C 16 -Cl 22 /413. BD*( 2) C 19 - O 21 3.67 0.39 0.038 23. BD ( 1) C 19 - O 20 /265. RY*( 1) C 16 0.91 1.68 0.035 23. BD ( 1) C 19 - O 20 /297. RY*( 1) C 19 0.84 2.21 0.039 23. BD ( 1) C 19 - O 20 /408. BD*( 1) C 16 - H 18 0.63 1.42 0.027 23. BD ( 1) C 19 - O 20 /409. BD*( 1) C 16 - C 19 0.54 1.32 0.024 23. BD ( 1) C 19 - O 20 /412. BD*( 1) C 19 - O 21 1.78 1.55 0.048 24. BD ( 1) C 19 - O 21 /265. RY*( 1) C 16 0.96 1.68 0.036 24. BD ( 1) C 19 - O 21 /297. RY*( 1) C 19 0.89 2.22 0.040 24. BD ( 1) C 19 - O 21 /407. BD*( 1) C 16 - H 17 0.65 1.42 0.027 24. BD ( 1) C 19 - O 21 /409. BD*( 1) C 16 - C 19 0.58 1.32 0.025 24. BD ( 1) C 19 - O 21 /411. BD*( 1) C 19 - O 20 1.76 1.55 0.047 25. BD ( 2) C 19 - O 21 /320. RY*( 2) O 20 0.63 1.10 0.024 25. BD ( 2) C 19 - O 21 /410. BD*( 1) C 16 -Cl 22 7.10 0.26 0.041 25. BD ( 2) C 19 - O 21 /413. BD*( 2) C 19 - O 21 1.58 0.36 0.023 34. CR ( 1) C 16 /287. RY*( 1) H 17 0.55 10.87 0.069 34. CR ( 1) C 16 /292. RY*( 1) H 18 0.60 10.95 0.072 34. CR ( 1) C 16 /298. RY*( 2) C 19 1.09 11.49 0.100 35. CR ( 1) C 19 /266. RY*( 2) C 16 0.95 10.94 0.091 36. CR ( 1) O 20 /297. RY*( 1) C 19 3.78 20.06 0.247 36. CR ( 1) O 20 /298. RY*( 2) C 19 1.43 20.18 0.152 36. CR ( 1) O 20 /409. BD*( 1) C 16 - C 19 0.55 19.17 0.094 36. CR ( 1) O 20 /412. BD*( 1) C 19 - O 21 1.01 19.40 0.126 37. CR ( 1) O 21 /297. RY*( 1) C 19 3.93 20.06 0.252 37. CR ( 1) O 21 /298. RY*( 2) C 19 1.29 20.17 0.145 37. CR ( 1) O 21 /409. BD*( 1) C 16 - C 19 0.58 19.16 0.096 37. CR ( 1) O 21 /411. BD*( 1) C 19 - O 20 1.02 19.39 0.127 46. LP ( 1) O 20 /297. RY*( 1) C 19 10.28 1.92 0.125 46. LP ( 1) O 20 /298. RY*( 2) C 19 3.34 2.04 0.074 46. LP ( 1) O 20 /299. RY*( 3) C 19 0.61 2.35 0.034 46. LP ( 1) O 20 /304. RY*( 8) C 19 0.78 2.56 0.040 46. LP ( 1) O 20 /305. RY*( 9) C 19 0.59 2.36 0.033 46. LP ( 1) O 20 /309. RY*( 13) C 19 0.60 2.01 0.031 46. LP ( 1) O 20 /409. BD*( 1) C 16 - C 19 2.43 1.03 0.045 46. LP ( 1) O 20 /412. BD*( 1) C 19 - O 21 2.69 1.26 0.052 47. LP ( 2) O 20 /298. RY*( 2) C 19 0.80 1.59 0.033 47. LP ( 2) O 20 /299. RY*( 3) C 19 0.59 1.90 0.031 47. LP ( 2) O 20 /301. RY*( 5) C 19 0.71 2.99 0.042 47. LP ( 2) O 20 /408. BD*( 1) C 16 - H 18 1.14 0.68 0.025 47. LP ( 2) O 20 /409. BD*( 1) C 16 - C 19 17.68 0.58 0.090 47. LP ( 2) O 20 /412. BD*( 1) C 19 - O 21 20.75 0.81 0.117 48. LP ( 3) O 20 /300. RY*( 4) C 19 1.46 2.67 0.062 48. LP ( 3) O 20 /331. RY*( 13) O 20 0.61 1.76 0.033 48. LP ( 3) O 20 /413. BD*( 2) C 19 - O 21 111.52 0.25 0.149 49. LP ( 1) O 21 /297. RY*( 1) C 19 11.13 1.91 0.130 49. LP ( 1) O 21 /298. RY*( 2) C 19 2.83 2.03 0.068 49. LP ( 1) O 21 /299. RY*( 3) C 19 0.78 2.35 0.038 49. LP ( 1) O 21 /304. RY*( 8) C 19 0.93 2.56 0.044 49. LP ( 1) O 21 /343. RY*( 3) O 21 0.55 2.18 0.031 49. LP ( 1) O 21 /409. BD*( 1) C 16 - C 19 2.21 1.02 0.043 49. LP ( 1) O 21 /411. BD*( 1) C 19 - O 20 3.17 1.25 0.057 50. LP ( 2) O 21 /298. RY*( 2) C 19 0.89 1.59 0.034 50. LP ( 2) O 21 /299. RY*( 3) C 19 0.63 1.90 0.032 50. LP ( 2) O 21 /301. RY*( 5) C 19 0.73 2.98 0.043 50. LP ( 2) O 21 /407. BD*( 1) C 16 - H 17 1.17 0.67 0.026 50. LP ( 2) O 21 /409. BD*( 1) C 16 - C 19 18.89 0.57 0.093 50. LP ( 2) O 21 /411. BD*( 1) C 19 - O 20 20.72 0.80 0.116 410. BD*( 1) C 16 -Cl 22 /363. RY*( 1)Cl 22 0.95 0.53 0.055 410. BD*( 1) C 16 -Cl 22 /413. BD*( 2) C 19 - O 21 23.51 0.10 0.074 413. BD*( 2) C 19 - O 21 /300. RY*( 4) C 19 1.43 2.42 0.116 413. BD*( 2) C 19 - O 21 /320. RY*( 2) O 20 0.59 0.74 0.041 413. BD*( 2) C 19 - O 21 /342. RY*( 2) O 21 0.79 0.66 0.045 413. BD*( 2) C 19 - O 21 /361. RY*( 21) O 21 0.65 1.67 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7O) 1. BD ( 1) C 1 - C 2 1.98424 -0.41702 403(v),395(v),394(g),393(g) 98(v),208(v),392(g),391(g) 390(g) 2. BD ( 1) C 1 - H 13 1.99009 -0.31463 393(v),78(v) 3. BD ( 1) C 1 - H 14 1.98509 -0.31102 43(v),394(v),77(v) 4. BD ( 1) C 1 - H 15 1.98729 -0.31236 43(v),394(v),77(v),78(v) 5. BD ( 1) C 2 - C 3 1.97161 -0.45263 394(g),395(g),406(v),399(v) 389(g),121(v),120(v),54(v) 208(v),390(v),397(g),209(v) 6. BD ( 1) C 2 - C 8 1.97129 -0.46031 393(g),403(g),397(v),405(v) 187(v),389(g),98(v),406(g) 186(v),54(v),392(v),191(v) 7. BD ( 1) C 3 - C 4 1.97672 -0.46028 389(v),393(g),400(v),398(g) 78(v),399(g),144(v),397(g) 76(v),147(v) 8. BD ( 2) C 3 - C 4 1.76266 -0.01476 43(v),401(v),77(v) 9. BD ( 1) C 3 - H 12 1.98056 -0.28504 394(v),398(v),76(v),120(v) 395(g) 10. BD ( 1) C 4 - C 5 1.97209 -0.41619 397(v),405(v),395(g),402(g) 99(v),164(v),186(v),400(g) 399(g),98(v),265(r),410(r) 11. BD ( 1) C 4 - H 11 1.97686 -0.25229 393(v),402(v),98(v),142(v) 395(g),397(v),398(g),146(v) 410(r) 12. BD ( 1) C 5 - O 6 1.99215 -0.69047 401(g),410(r),402(g),398(g) 403(v),395(v),142(g),186(v) 265(r),408(r),270(r),271(r) 13. BD ( 2) C 5 - O 6 1.90744 -0.07871 410(r),404(v),396(v),401(g) 400(g),407(r),408(r),266(r) 267(r),274(r),277(r),285(r) 268(r),413(r) 14. BD ( 1) C 5 - C 7 1.97031 -0.42150 406(v),403(g),399(v),398(g) 209(v),400(g),164(v),120(v) 405(g),208(v),121(v),410(r) 15. BD ( 1) C 7 - C 8 1.97654 -0.46672 389(v),394(g),400(v),402(g) 78(v),405(g),76(v),406(g) 144(v),142(v) 16. BD ( 2) C 7 - C 8 1.77975 -0.02408 43(v),401(v),77(v),404(g) 17. BD ( 1) C 7 - H 10 1.98110 -0.27630 394(v),398(v),208(v),142(v) 403(g),146(v) 18. BD ( 1) C 8 - H 9 1.98068 -0.29555 393(v),402(v),76(v),186(v) 403(g),394(g) 26. CR ( 1) C 1 1.99932 -9.83871 76(v),394(v),393(v) 27. CR ( 1) C 2 1.99901 -9.80049 209(v),99(v),403(v),395(v) 56(v),394(g) 28. CR ( 1) C 3 1.99906 -9.79306 121(v),78(v),389(v),394(v) 398(v),76(v) 29. CR ( 1) C 4 1.99905 -9.77182 99(v),393(v),143(v),144(v) 400(v),402(v),241(v),142(v) 30. CR ( 1) C 5 1.99899 -9.84392 187(v),403(v),395(v),121(v) 123(v),402(g) 31. CR ( 1) O 6 1.99975 -18.60201 142(v),401(g),410(r),398(v) 402(v),408(r),407(r) 32. CR ( 1) C 7 1.99908 -9.78486 209(v),144(v),394(v),400(v) 398(v) 33. CR ( 1) C 8 1.99905 -9.79919 78(v),187(v),389(v),393(v) 402(v),76(v) 43. LP ( 1) C 2 1.13788 0.12066 404(v),396(v),391(v),392(v) 210(v),100(v),55(v),77(g) 44. LP ( 1) O 6 1.96469 -0.34649 142(v),410(r),398(v),401(g) 408(r),268(r),407(r),292(r) 45. LP ( 2) O 6 1.77514 -0.05203 410(r),401(g),402(v),398(v) 142(v),145(v),408(r),407(r) 409(r),413(r),267(r),266(r) 272(r),285(r) 54. RY*( 1) C 1 0.00348 0.83701 55. RY*( 2) C 1 0.00118 1.34014 56. RY*( 3) C 1 0.00055 1.04184 57. RY*( 4) C 1 0.00023 2.92822 58. RY*( 5) C 1 0.00017 1.42205 59. RY*( 6) C 1 0.00012 1.23645 60. RY*( 7) C 1 0.00009 1.18593 61. RY*( 8) C 1 0.00006 1.33436 62. RY*( 9) C 1 0.00003 0.54347 63. RY*( 10) C 1 0.00000 21.14890 64. RY*( 11) C 1 0.00001 0.92694 65. RY*( 12) C 1 0.00000 3.12216 66. RY*( 13) C 1 0.00001 2.44026 67. RY*( 14) C 1 0.00000 3.42355 68. RY*( 15) C 1 0.00001 1.89703 69. RY*( 16) C 1 0.00000 3.51197 70. RY*( 17) C 1 0.00000 1.51414 71. RY*( 18) C 1 0.00000 3.59094 72. RY*( 19) C 1 0.00001 1.02625 73. RY*( 20) C 1 0.00000 3.74543 74. RY*( 21) C 1 0.00000 3.24108 75. RY*( 22) C 1 0.00000 3.23531 76. RY*( 1) C 2 0.00545 1.64830 77. RY*( 2) C 2 0.00375 0.80402 78. RY*( 3) C 2 0.00348 1.37370 79. RY*( 4) C 2 0.00071 1.86966 80. RY*( 5) C 2 0.00049 2.85206 81. RY*( 6) C 2 0.00040 3.40096 82. RY*( 7) C 2 0.00038 2.99638 83. RY*( 8) C 2 0.00020 3.02270 84. RY*( 9) C 2 0.00012 1.81349 85. RY*( 10) C 2 0.00010 4.47202 86. RY*( 11) C 2 0.00006 1.14531 87. RY*( 12) C 2 0.00006 2.82941 88. RY*( 13) C 2 0.00001 1.97919 89. RY*( 14) C 2 0.00001 2.41834 90. RY*( 15) C 2 0.00001 3.27998 91. RY*( 16) C 2 0.00001 1.62076 92. RY*( 17) C 2 0.00001 2.86026 93. RY*( 18) C 2 0.00001 20.19491 94. RY*( 19) C 2 0.00001 1.71353 95. RY*( 20) C 2 0.00001 1.23857 96. RY*( 21) C 2 0.00001 2.13145 97. RY*( 22) C 2 0.00001 3.12796 98. RY*( 1) C 3 0.00535 1.55732 99. RY*( 2) C 3 0.00209 1.42883 100. RY*( 3) C 3 0.00144 1.20676 101. RY*( 4) C 3 0.00081 2.12534 102. RY*( 5) C 3 0.00049 1.87276 103. RY*( 6) C 3 0.00028 2.14728 104. RY*( 7) C 3 0.00020 3.07374 105. RY*( 8) C 3 0.00014 3.06610 106. RY*( 9) C 3 0.00010 2.22032 107. RY*( 10) C 3 0.00009 2.72177 108. RY*( 11) C 3 0.00006 1.43311 109. RY*( 12) C 3 0.00005 2.53188 110. RY*( 13) C 3 0.00003 1.81581 111. RY*( 14) C 3 0.00001 2.93413 112. RY*( 15) C 3 0.00001 1.83056 113. RY*( 16) C 3 0.00001 2.09083 114. RY*( 17) C 3 0.00001 0.90731 115. RY*( 18) C 3 0.00000 3.75978 116. RY*( 19) C 3 0.00001 2.80944 117. RY*( 20) C 3 0.00001 3.45579 118. RY*( 21) C 3 0.00001 19.86559 119. RY*( 22) C 3 0.00000 3.25658 120. RY*( 1) C 4 0.00503 1.61398 121. RY*( 2) C 4 0.00265 1.39760 122. RY*( 3) C 4 0.00209 0.73460 123. RY*( 4) C 4 0.00082 1.53703 124. RY*( 5) C 4 0.00054 1.60977 125. RY*( 6) C 4 0.00046 2.22639 126. RY*( 7) C 4 0.00027 3.00883 127. RY*( 8) C 4 0.00020 2.31514 128. RY*( 9) C 4 0.00014 2.51964 129. RY*( 10) C 4 0.00011 1.45678 130. RY*( 11) C 4 0.00007 2.19200 131. RY*( 12) C 4 0.00007 1.80186 132. RY*( 13) C 4 0.00006 2.88234 133. RY*( 14) C 4 0.00004 4.20546 134. RY*( 15) C 4 0.00001 2.53458 135. RY*( 16) C 4 0.00001 1.90663 136. RY*( 17) C 4 0.00002 3.23672 137. RY*( 18) C 4 0.00000 3.73722 138. RY*( 19) C 4 0.00000 3.42559 139. RY*( 20) C 4 0.00000 3.10542 140. RY*( 21) C 4 0.00000 18.48304 141. RY*( 22) C 4 0.00000 3.51168 142. RY*( 1) C 5 0.01269 1.42043 143. RY*( 2) C 5 0.00440 2.25648 144. RY*( 3) C 5 0.00337 2.03639 145. RY*( 4) C 5 0.00191 2.51335 146. RY*( 5) C 5 0.00151 1.76579 147. RY*( 6) C 5 0.00043 2.24743 148. RY*( 7) C 5 0.00038 2.00829 149. RY*( 8) C 5 0.00033 2.12623 150. RY*( 9) C 5 0.00022 2.71509 151. RY*( 10) C 5 0.00019 2.86812 152. RY*( 11) C 5 0.00013 2.45750 153. RY*( 12) C 5 0.00009 1.15280 154. RY*( 13) C 5 0.00010 4.20106 155. RY*( 14) C 5 0.00005 2.83284 156. RY*( 15) C 5 0.00003 2.61470 157. RY*( 16) C 5 0.00001 4.28283 158. RY*( 17) C 5 0.00001 3.13660 159. RY*( 18) C 5 0.00001 4.09801 160. RY*( 19) C 5 0.00001 4.88916 161. RY*( 20) C 5 0.00001 2.65206 162. RY*( 21) C 5 0.00000 12.64810 163. RY*( 22) C 5 0.00001 1.67605 164. RY*( 1) O 6 0.00502 1.04065 165. RY*( 2) O 6 0.00244 0.90366 166. RY*( 3) O 6 0.00121 1.21548 167. RY*( 4) O 6 0.00033 1.68662 168. RY*( 5) O 6 0.00021 2.08569 169. RY*( 6) O 6 0.00010 2.19089 170. RY*( 7) O 6 0.00009 3.30069 171. RY*( 8) O 6 0.00007 2.77207 172. RY*( 9) O 6 0.00005 1.99111 173. RY*( 10) O 6 0.00005 2.13519 174. RY*( 11) O 6 0.00004 2.84350 175. RY*( 12) O 6 0.00002 2.54110 176. RY*( 13) O 6 0.00000 5.29472 177. RY*( 14) O 6 0.00001 6.75909 178. RY*( 15) O 6 0.00001 2.22717 179. RY*( 16) O 6 0.00001 6.94698 180. RY*( 17) O 6 0.00000 49.64170 181. RY*( 18) O 6 0.00000 6.78678 182. RY*( 19) O 6 0.00000 5.14907 183. RY*( 20) O 6 0.00000 7.00666 184. RY*( 21) O 6 0.00001 2.86926 185. RY*( 22) O 6 0.00000 6.91778 186. RY*( 1) C 7 0.00518 1.64165 187. RY*( 2) C 7 0.00373 1.10094 188. RY*( 3) C 7 0.00225 0.86929 189. RY*( 4) C 7 0.00110 1.77674 190. RY*( 5) C 7 0.00052 1.72295 191. RY*( 6) C 7 0.00050 2.02562 192. RY*( 7) C 7 0.00020 2.47107 193. RY*( 8) C 7 0.00021 2.40221 194. RY*( 9) C 7 0.00010 3.24985 195. RY*( 10) C 7 0.00007 2.67933 196. RY*( 11) C 7 0.00005 1.50934 197. RY*( 12) C 7 0.00003 3.13194 198. RY*( 13) C 7 0.00001 1.89528 199. RY*( 14) C 7 0.00001 1.98352 200. RY*( 15) C 7 0.00001 1.08104 201. RY*( 16) C 7 0.00001 3.00919 202. RY*( 17) C 7 0.00001 20.91046 203. RY*( 18) C 7 0.00000 3.77811 204. RY*( 19) C 7 0.00001 0.96231 205. RY*( 20) C 7 0.00000 3.62647 206. RY*( 21) C 7 0.00001 2.92481 207. RY*( 22) C 7 0.00000 3.52180 208. RY*( 1) C 8 0.00499 1.56715 209. RY*( 2) C 8 0.00209 1.32996 210. RY*( 3) C 8 0.00124 0.88943 211. RY*( 4) C 8 0.00077 2.10732 212. RY*( 5) C 8 0.00068 2.34480 213. RY*( 6) C 8 0.00033 1.64460 214. RY*( 7) C 8 0.00020 3.19064 215. RY*( 8) C 8 0.00014 2.29095 216. RY*( 9) C 8 0.00011 2.21555 217. RY*( 10) C 8 0.00010 3.82771 218. RY*( 11) C 8 0.00007 1.37188 219. RY*( 12) C 8 0.00001 3.17948 220. RY*( 13) C 8 0.00001 1.15034 221. RY*( 14) C 8 0.00001 3.73686 222. RY*( 15) C 8 0.00001 0.84321 223. RY*( 16) C 8 0.00001 2.74965 224. RY*( 17) C 8 0.00001 3.56962 225. RY*( 18) C 8 0.00000 3.08199 226. RY*( 19) C 8 0.00001 20.57790 227. RY*( 20) C 8 0.00001 0.84590 228. RY*( 21) C 8 0.00000 2.88494 229. RY*( 22) C 8 0.00000 2.15078 230. RY*( 1) H 9 0.00251 0.59869 231. RY*( 2) H 9 0.00021 2.14629 232. RY*( 3) H 9 0.00015 2.50887 233. RY*( 4) H 9 0.00005 2.94983 234. RY*( 5) H 9 0.00005 2.99083 235. RY*( 1) H 10 0.00434 0.61849 236. RY*( 2) H 10 0.00027 2.17168 237. RY*( 3) H 10 0.00020 2.57600 238. RY*( 4) H 10 0.00006 3.12132 239. RY*( 5) H 10 0.00005 2.85183 240. RY*( 1) H 11 0.00289 0.89604 241. RY*( 2) H 11 0.00031 2.53822 242. RY*( 3) H 11 0.00020 2.22299 243. RY*( 4) H 11 0.00009 3.23411 244. RY*( 5) H 11 0.00004 2.88069 245. RY*( 1) H 12 0.00219 0.60282 246. RY*( 2) H 12 0.00020 2.15496 247. RY*( 3) H 12 0.00016 2.53832 248. RY*( 4) H 12 0.00005 3.12957 249. RY*( 5) H 12 0.00005 2.83929 250. RY*( 1) H 13 0.00100 1.00843 251. RY*( 2) H 13 0.00013 2.21432 252. RY*( 3) H 13 0.00010 2.20965 253. RY*( 4) H 13 0.00008 2.33907 254. RY*( 5) H 13 0.00003 2.78504 255. RY*( 1) H 14 0.00181 0.72421 256. RY*( 2) H 14 0.00015 2.26287 257. RY*( 3) H 14 0.00010 2.15112 258. RY*( 4) H 14 0.00006 2.38465 259. RY*( 5) H 14 0.00006 3.03244 260. RY*( 1) H 15 0.00139 0.76268 261. RY*( 2) H 15 0.00015 2.26040 262. RY*( 3) H 15 0.00010 2.23108 263. RY*( 4) H 15 0.00007 2.33120 264. RY*( 5) H 15 0.00005 3.01872 389. BD*( 1) C 1 - C 2 0.01812 0.62390 390. BD*( 1) C 1 - H 13 0.00580 0.57385 391. BD*( 1) C 1 - H 14 0.02038 0.56745 392. BD*( 1) C 1 - H 15 0.01374 0.57177 393. BD*( 1) C 2 - C 3 0.02556 0.79943 394. BD*( 1) C 2 - C 8 0.02476 0.80599 395. BD*( 1) C 3 - C 4 0.01361 0.83184 396. BD*( 2) C 3 - C 4 0.31561 0.27275 401(v),43(v),404(r),122(g) 102(g) 397. BD*( 1) C 3 - H 12 0.01749 0.64883 398. BD*( 1) C 4 - C 5 0.04525 0.77028 399. BD*( 1) C 4 - H 11 0.01930 0.71922 400. BD*( 1) C 5 - O 6 0.03073 0.74792 401. BD*( 2) C 5 - O 6 0.61209 0.25139 404(v),396(v),410(r),400(g) 165(g),143(g),402(g),144(g) 142(g),149(g),407(r),408(r) 402. BD*( 1) C 5 - C 7 0.04394 0.76345 403. BD*( 1) C 7 - C 8 0.01449 0.81310 404. BD*( 2) C 7 - C 8 0.38586 0.25810 401(v),43(v),396(r),188(g) 210(g) 405. BD*( 1) C 7 - H 10 0.01441 0.66078 406. BD*( 1) C 8 - H 9 0.01755 0.63733 ------------------------------- Total Lewis 56.01748 ( 96.9479%) Valence non-Lewis 1.63871 ( 2.8361%) Rydberg non-Lewis 0.12482 ( 0.2160%) ------------------------------- Total unit 1 57.78102 (100.0000%) Charge unit 1 -0.78102 Molecular unit 2 (C2H2O2Cl) 19. BD ( 1) C 16 - H 17 1.98848 -0.28562 412(v),401(r),410(g),298(v) 166(r),142(r),400(r),396(r) 164(r),402(r) 20. BD ( 1) C 16 - H 18 1.98761 -0.28195 411(v),401(r),410(g),166(r) 297(v),400(r),164(r),168(r) 142(r),167(r) 21. BD ( 1) C 16 - C 19 1.99210 -0.36216 319(v),341(v),298(g),164(r) 166(r),401(r) 22. BD ( 1) C 16 -Cl 22 1.98181 -0.08784 413(v),401(r),166(r),400(r) 23. BD ( 1) C 19 - O 20 1.99516 -0.69168 412(g),265(v),297(g),408(v) 409(g) 24. BD ( 1) C 19 - O 21 1.99542 -0.69923 411(g),265(v),297(g),407(v) 409(g) 25. BD ( 2) C 19 - O 21 1.97054 -0.05144 410(v),413(g),320(v) 34. CR ( 1) C 16 1.99932 -9.84850 298(v),292(v),287(v) 35. CR ( 1) C 19 1.99937 -9.86558 266(v) 36. CR ( 1) O 20 1.99977 -18.54107 297(v),298(v),412(v),409(v) 37. CR ( 1) O 21 1.99977 -18.53780 297(v),298(v),411(v),409(v) 38. CR ( 1)Cl 22 2.00000 -100.36570 39. CR ( 2)Cl 22 1.99997 -9.80229 40. CR ( 3)Cl 22 1.99999 -6.87669 41. CR ( 4)Cl 22 2.00000 -6.87501 42. CR ( 5)Cl 22 2.00000 -6.87591 46. LP ( 1) O 20 1.97696 -0.39949 297(v),298(v),412(v),409(v) 304(v),399(r),299(v),309(v) 305(v) 47. LP ( 2) O 20 1.89144 0.04943 412(v),409(v),408(r),399(r) 298(v),301(v),299(v) 48. LP ( 3) O 20 1.59635 0.05434 413(v),300(v),399(r),331(g) 49. LP ( 1) O 21 1.97907 -0.39625 297(v),411(v),298(v),409(v) 304(v),299(v),343(g) 50. LP ( 2) O 21 1.89015 0.05182 411(v),409(v),407(r),298(v) 301(v),299(v) 51. LP ( 1)Cl 22 1.99941 0.00007 52. LP ( 2)Cl 22 1.99898 -0.51268 53. LP ( 3)Cl 22 1.99545 -0.04987 265. RY*( 1) C 16 0.00620 0.98560 266. RY*( 2) C 16 0.00357 1.07427 267. RY*( 3) C 16 0.00255 1.15188 268. RY*( 4) C 16 0.00179 1.13392 269. RY*( 5) C 16 0.00119 1.19206 270. RY*( 6) C 16 0.00112 1.41079 271. RY*( 7) C 16 0.00093 1.09682 272. RY*( 8) C 16 0.00050 0.95243 273. RY*( 9) C 16 0.00034 1.30742 274. RY*( 10) C 16 0.00026 1.37688 275. RY*( 11) C 16 0.00011 1.06584 276. RY*( 12) C 16 0.00011 1.74030 277. RY*( 13) C 16 0.00006 3.35750 278. RY*( 14) C 16 0.00006 1.09921 279. RY*( 15) C 16 0.00004 2.47502 280. RY*( 16) C 16 0.00000 3.46412 281. RY*( 17) C 16 0.00000 3.66790 282. RY*( 18) C 16 0.00000 3.74693 283. RY*( 19) C 16 0.00000 3.61815 284. RY*( 20) C 16 0.00000 3.53771 285. RY*( 21) C 16 0.00000 23.51846 286. RY*( 22) C 16 0.00001 3.57486 287. RY*( 1) H 17 0.00170 1.01792 288. RY*( 2) H 17 0.00027 2.41337 289. RY*( 3) H 17 0.00018 2.32961 290. RY*( 4) H 17 0.00008 2.53498 291. RY*( 5) H 17 0.00005 3.04193 292. RY*( 1) H 18 0.00159 1.10172 293. RY*( 2) H 18 0.00032 2.34606 294. RY*( 3) H 18 0.00011 2.44839 295. RY*( 4) H 18 0.00009 2.43338 296. RY*( 5) H 18 0.00005 2.94201 297. RY*( 1) C 19 0.01967 1.51794 298. RY*( 2) C 19 0.01144 1.63704 299. RY*( 3) C 19 0.00419 1.95032 300. RY*( 4) C 19 0.00358 2.71991 301. RY*( 5) C 19 0.00186 3.03473 302. RY*( 6) C 19 0.00121 1.10698 303. RY*( 7) C 19 0.00041 1.82257 304. RY*( 8) C 19 0.00026 2.16110 305. RY*( 9) C 19 0.00023 1.96540 306. RY*( 10) C 19 0.00017 3.58820 307. RY*( 11) C 19 0.00013 2.45179 308. RY*( 12) C 19 0.00005 1.89913 309. RY*( 13) C 19 0.00003 1.61340 310. RY*( 14) C 19 0.00002 6.48945 311. RY*( 15) C 19 0.00001 2.09377 312. RY*( 16) C 19 0.00000 2.92512 313. RY*( 17) C 19 0.00000 16.41814 314. RY*( 18) C 19 0.00000 3.29722 315. RY*( 19) C 19 0.00001 2.56662 316. RY*( 20) C 19 0.00000 3.23291 317. RY*( 21) C 19 0.00000 3.53535 318. RY*( 22) C 19 0.00000 3.08079 319. RY*( 1) O 20 0.00481 0.93238 320. RY*( 2) O 20 0.00142 1.04704 321. RY*( 3) O 20 0.00100 1.39774 322. RY*( 4) O 20 0.00049 1.78044 323. RY*( 5) O 20 0.00016 2.13065 324. RY*( 6) O 20 0.00011 1.87715 325. RY*( 7) O 20 0.00008 1.83879 326. RY*( 8) O 20 0.00008 2.30221 327. RY*( 9) O 20 0.00004 2.40488 328. RY*( 10) O 20 0.00003 2.39447 329. RY*( 11) O 20 0.00000 49.86896 330. RY*( 12) O 20 0.00000 5.24433 331. RY*( 13) O 20 0.00001 1.81770 332. RY*( 14) O 20 0.00000 6.92336 333. RY*( 15) O 20 0.00001 1.96855 334. RY*( 16) O 20 0.00000 6.93985 335. RY*( 17) O 20 0.00001 1.83469 336. RY*( 18) O 20 0.00000 6.79330 337. RY*( 19) O 20 0.00000 5.11655 338. RY*( 20) O 20 0.00000 6.64922 339. RY*( 21) O 20 0.00000 5.14933 340. RY*( 22) O 20 0.00000 6.63285 341. RY*( 1) O 21 0.00425 0.93709 342. RY*( 2) O 21 0.00163 0.96848 343. RY*( 3) O 21 0.00087 1.78118 344. RY*( 4) O 21 0.00066 1.22209 345. RY*( 5) O 21 0.00017 1.93687 346. RY*( 6) O 21 0.00013 1.99621 347. RY*( 7) O 21 0.00011 1.94734 348. RY*( 8) O 21 0.00008 2.31646 349. RY*( 9) O 21 0.00005 2.78058 350. RY*( 10) O 21 0.00000 5.20602 351. RY*( 11) O 21 0.00000 49.88544 352. RY*( 12) O 21 0.00000 4.62482 353. RY*( 13) O 21 0.00001 1.86611 354. RY*( 14) O 21 0.00000 6.67252 355. RY*( 15) O 21 0.00000 5.36689 356. RY*( 16) O 21 0.00000 6.94876 357. RY*( 17) O 21 0.00001 1.92557 358. RY*( 18) O 21 0.00000 6.48952 359. RY*( 19) O 21 0.00001 2.01787 360. RY*( 20) O 21 0.00000 7.03773 361. RY*( 21) O 21 0.00000 1.97073 362. RY*( 22) O 21 0.00000 6.95149 363. RY*( 1)Cl 22 0.00113 0.73396 364. RY*( 2)Cl 22 0.00036 0.89546 365. RY*( 3)Cl 22 0.00031 0.84905 366. RY*( 4)Cl 22 0.00020 0.58632 367. RY*( 5)Cl 22 0.00014 0.97302 368. RY*( 6)Cl 22 0.00005 0.81839 369. RY*( 7)Cl 22 0.00004 1.17870 370. RY*( 8)Cl 22 0.00002 1.72914 371. RY*( 9)Cl 22 0.00000 0.80399 372. RY*( 10)Cl 22 0.00001 0.85584 373. RY*( 11)Cl 22 0.00001 1.28454 374. RY*( 12)Cl 22 0.00000 23.22065 375. RY*( 13)Cl 22 0.00000 207.85191 376. RY*( 14)Cl 22 0.00000 17.49864 377. RY*( 15)Cl 22 0.00000 4.87197 378. RY*( 16)Cl 22 0.00000 23.16285 379. RY*( 17)Cl 22 0.00001 0.97919 380. RY*( 18)Cl 22 0.00000 2.56377 381. RY*( 19)Cl 22 0.00000 4.91030 382. RY*( 20)Cl 22 0.00000 2.79791 383. RY*( 21)Cl 22 0.00001 1.31426 384. RY*( 22)Cl 22 0.00000 2.61861 385. RY*( 23)Cl 22 0.00000 23.29928 386. RY*( 24)Cl 22 0.00000 2.65463 387. RY*( 25)Cl 22 0.00000 5.27070 388. RY*( 26)Cl 22 0.00000 2.69843 407. BD*( 1) C 16 - H 17 0.01490 0.72169 408. BD*( 1) C 16 - H 18 0.01395 0.72891 409. BD*( 1) C 16 - C 19 0.09925 0.62566 410. BD*( 1) C 16 -Cl 22 0.25827 0.20718 413(v),401(r),363(g),166(r) 400(r),164(r) 411. BD*( 1) C 19 - O 20 0.05480 0.84969 412. BD*( 1) C 19 - O 21 0.05170 0.86061 413. BD*( 2) C 19 - O 21 0.40390 0.30459 410(v),300(g),342(g),361(g) 320(v) ------------------------------- Total Lewis 47.23714 ( 97.9638%) Valence non-Lewis 0.89676 ( 1.8598%) Rydberg non-Lewis 0.08507 ( 0.1764%) ------------------------------- Total unit 2 48.21897 (100.0000%) Charge unit 2 -1.21897 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C9H9Cl1O3(2-)\ESSELMAN\16 -May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H 9O3Cl(-2) SN2 TS para-cresolate and chloroacetate\\-2,1\C\C,1,1.509765 902\C,2,1.404505508,1,121.6262127\C,3,1.384417179,2,122.878079,1,178.6 186979,0\C,4,1.431644386,3,121.2908717,2,-0.28677956,0\O,5,1.288632083 ,4,123.659291,3,179.8448416,0\C,5,1.430232208,6,121.1066929,4,179.2965 13,0\C,2,1.397741088,3,116.473561,4,-0.22701969,0\H,8,1.090644182,2,11 9.0297906,3,-179.6559264,0\H,7,1.086182524,8,120.4671414,2,-179.893009 4,0\H,4,1.086115069,5,117.3913014,6,1.63712719,0\H,3,1.090039562,4,118 .3222905,5,-179.7017538,0\H,1,1.095538145,2,110.9640396,3,168.1695726, 0\H,1,1.100260995,2,112.86073,3,-71.91210853,0\H,1,1.097753694,2,112.1 502051,3,48.331606,0\C,6,2.160431003,5,122.8611577,4,28.974331,0\H,16, 1.074110457,6,85.81435265,5,31.85430468,0\H,16,1.07251874,17,119.51963 75,6,-76.11809801,0\C,16,1.539600884,17,120.4289109,18,176.3499066,0\O ,19,1.25649311,16,115.1097674,17,-2.48649847,0\O,19,1.251098609,16,115 .5033621,17,178.8904877,0\Cl,16,2.434697431,17,84.62305444,18,-81.6476 6218,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-1034.4590624\RMSD=5.723 e-09\Dipole=-2.7012057,-0.097855,-5.1856609\Quadrupole=11.4744263,12.8 573848,-24.3318112,-3.5315574,-26.3615175,-9.2106361\PG=C01 [X(C9H9Cl1 O3)]\\@ The archive entry for this job was punched. THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 17 minutes 29.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 6.2 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:15:50 2026.