Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391051/Gau-2128010.inp" -scrdir="/scratch/webmo-1704971/391051/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2128011. 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 3-Jul-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) EmpiricalDispersi on=GD3BJ ---------------------------------------------------------------------- 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=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C4H12O2 ethanol dimer --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 4 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 O 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 12 D13 0 H 11 B16 10 A15 12 D14 0 H 10 B17 11 A16 12 D15 0 Variables: B1 1.4221 B2 0.97157 B3 1.51575 B4 1.092 B5 1.09279 B6 1.09189 B7 1.09862 B8 1.0982 B9 3.5851 B10 1.44019 B11 1.51341 B12 1.09205 B13 1.0916 B14 1.09101 B15 1.09506 B16 1.09495 B17 0.96319 A1 108.55553 A2 108.57949 A3 110.46854 A4 110.63885 A5 110.42073 A6 110.43954 A7 110.49057 A8 48.69544 A9 113.73831 A10 108.06952 A11 110.0154 A12 110.51932 A13 110.50927 A14 109.74113 A15 109.37098 A16 109.19353 D1 -176.80622 D2 60.03082 D3 -179.73726 D4 -59.56044 D5 -56.11511 D6 62.43054 D7 -5.46841 D8 -77.21613 D9 -31.17072 D10 -178.98572 D11 -59.24277 D12 61.20058 D13 120.57395 D14 -120.61132 D15 -179.76562 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.422099 3 1 0 0.921061 0.000000 1.731274 4 6 0 -1.434518 0.080046 -0.482947 5 1 0 -1.909120 0.994174 -0.120201 6 1 0 -1.473992 0.077552 -1.575023 7 1 0 -2.009148 -0.771488 -0.112933 8 1 0 0.573945 0.854608 -0.383658 9 1 0 0.476116 -0.911910 -0.384430 10 8 0 2.680911 0.256651 2.366385 11 6 0 2.800261 1.559620 2.968206 12 6 0 2.339841 2.587541 1.957360 13 1 0 2.434357 3.591769 2.375889 14 1 0 2.946681 2.532065 1.051679 15 1 0 1.295252 2.420170 1.690663 16 1 0 2.183859 1.607448 3.872045 17 1 0 3.843404 1.734779 3.251214 18 1 0 2.966881 -0.411501 2.998469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422099 0.000000 3 H 1.961037 0.971568 0.000000 4 C 1.515747 2.386095 3.233874 0.000000 5 H 2.155822 2.647982 3.525092 1.091999 0.000000 6 H 2.158556 3.340869 4.083368 1.092792 1.773708 7 H 2.155139 2.643519 3.547171 1.091888 1.768508 8 H 1.098618 2.078587 2.307332 2.154932 2.500900 9 H 1.098204 2.078897 2.346436 2.155042 3.064690 10 O 3.585099 2.853915 1.888467 5.008657 5.272138 11 C 4.368538 3.558697 2.737481 5.659766 5.660058 12 C 4.000185 3.529409 2.959632 5.146691 4.990867 13 H 4.946893 4.442591 3.950494 5.955951 5.643028 14 H 4.024961 3.902755 3.313056 5.249989 5.226588 15 H 3.223855 2.758084 2.449263 4.201477 3.947238 16 H 4.727141 3.654499 2.959974 5.864433 5.750357 17 H 5.324623 4.596398 3.722870 6.673723 6.708687 18 H 4.238223 3.384769 2.441412 5.633311 5.956292 6 7 8 9 10 6 H 0.000000 7 H 1.773406 0.000000 8 H 2.493434 3.064286 0.000000 9 H 2.489873 2.503990 1.769225 0.000000 10 O 5.729746 5.403771 3.515622 3.713979 0.000000 11 C 6.411450 6.169108 4.085158 4.769725 1.440195 12 C 5.772616 5.872214 3.406143 4.604738 2.390958 13 H 6.575304 6.706489 4.309094 5.633578 3.344233 14 H 5.697943 6.068775 3.240977 4.475161 2.641325 15 H 4.880704 4.935453 2.697049 4.009956 2.656590 16 H 6.737285 6.254654 4.611897 5.232698 2.082961 17 H 7.369781 7.200780 4.967531 5.617962 2.078263 18 H 6.393540 5.879734 4.332200 4.230641 0.963190 11 12 13 14 15 11 C 0.000000 12 C 1.513412 0.000000 13 H 2.148105 1.092051 0.000000 14 H 2.154104 1.091600 1.771717 0.000000 15 H 2.153536 1.091012 1.771932 1.774271 0.000000 16 H 1.095064 2.156601 2.497751 3.064519 2.491700 17 H 1.094953 2.159158 2.489984 2.505541 3.065642 18 H 1.978382 3.235945 4.086240 3.529162 3.538794 16 17 18 16 H 0.000000 17 H 1.776439 0.000000 18 H 2.335041 2.332100 0.000000 Stoichiometry C4H12O2 Framework group C1[X(C4H12O2)] Deg. of freedom 48 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 1.837636 -0.083884 0.471651 2 8 0 1.029919 -0.550186 -0.601904 3 1 0 0.158278 -0.794920 -0.249355 4 6 0 3.169887 0.372332 -0.089119 5 1 0 3.024417 1.179045 -0.810586 6 1 0 3.820802 0.734240 0.710585 7 1 0 3.671649 -0.453021 -0.598282 8 1 0 1.343138 0.748913 0.990189 9 1 0 1.993554 -0.881656 1.210097 10 8 0 -1.616042 -1.037930 0.349845 11 6 0 -2.472942 -0.039729 -0.236225 12 6 0 -1.886070 1.321206 0.070130 13 1 0 -2.522681 2.105005 -0.345754 14 1 0 -1.812158 1.472034 1.148730 15 1 0 -0.890628 1.415281 -0.366394 16 1 0 -2.536088 -0.195589 -1.318299 17 1 0 -3.479095 -0.131670 0.185824 18 1 0 -1.973275 -1.912284 0.161098 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3261199 1.1723073 1.0669987 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 0.8588500000D+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 **** 3 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 **** 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 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 **** 6 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 **** 7 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 **** 8 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 **** 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 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 **** 11 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 **** 12 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 **** 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 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 **** 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 **** There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 252.2626339596 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. Nuclear repulsion after empirical dispersion term = 252.2451199616 Hartrees. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.65D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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) = -310.222153993 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14759 -19.09477 -10.23120 -10.20058 -10.16673 Alpha occ. eigenvalues -- -10.14708 -1.04393 -0.99685 -0.76606 -0.73749 Alpha occ. eigenvalues -- -0.62793 -0.59854 -0.54122 -0.50466 -0.48044 Alpha occ. eigenvalues -- -0.45389 -0.42555 -0.39743 -0.39096 -0.38265 Alpha occ. eigenvalues -- -0.37520 -0.35883 -0.35446 -0.32000 -0.29831 Alpha occ. eigenvalues -- -0.25693 Alpha virt. eigenvalues -- -0.00935 0.01273 0.01997 0.03176 0.03891 Alpha virt. eigenvalues -- 0.04811 0.05192 0.06547 0.07320 0.07811 Alpha virt. eigenvalues -- 0.08630 0.09015 0.10253 0.11072 0.12472 Alpha virt. eigenvalues -- 0.13932 0.14418 0.15637 0.16187 0.16527 Alpha virt. eigenvalues -- 0.18274 0.18583 0.19417 0.20517 0.21268 Alpha virt. eigenvalues -- 0.21442 0.21923 0.22963 0.23476 0.24647 Alpha virt. eigenvalues -- 0.25305 0.25329 0.26693 0.27806 0.29510 Alpha virt. eigenvalues -- 0.31223 0.31952 0.33142 0.36317 0.37796 Alpha virt. eigenvalues -- 0.40099 0.41550 0.42551 0.44470 0.45880 Alpha virt. eigenvalues -- 0.47696 0.49429 0.49628 0.50888 0.51424 Alpha virt. eigenvalues -- 0.53803 0.57501 0.58193 0.58595 0.59317 Alpha virt. eigenvalues -- 0.60019 0.61603 0.62967 0.64202 0.65074 Alpha virt. eigenvalues -- 0.67133 0.68767 0.69464 0.71028 0.73144 Alpha virt. eigenvalues -- 0.73329 0.74518 0.78514 0.83371 0.84580 Alpha virt. eigenvalues -- 0.89546 0.90474 0.92650 0.93945 0.97643 Alpha virt. eigenvalues -- 0.99529 1.00611 1.03286 1.04148 1.04370 Alpha virt. eigenvalues -- 1.06598 1.08023 1.10474 1.12081 1.16204 Alpha virt. eigenvalues -- 1.18238 1.21904 1.22552 1.23065 1.24756 Alpha virt. eigenvalues -- 1.28235 1.28754 1.32785 1.34400 1.40250 Alpha virt. eigenvalues -- 1.44312 1.46049 1.46886 1.47217 1.52362 Alpha virt. eigenvalues -- 1.54028 1.55562 1.57003 1.64120 1.67584 Alpha virt. eigenvalues -- 1.72075 1.74291 1.75563 1.77209 1.77791 Alpha virt. eigenvalues -- 1.79155 1.80793 1.86049 1.96040 1.97109 Alpha virt. eigenvalues -- 2.01755 2.05055 2.08416 2.12244 2.14444 Alpha virt. eigenvalues -- 2.17620 2.17901 2.20177 2.21463 2.22965 Alpha virt. eigenvalues -- 2.24088 2.24522 2.28120 2.28501 2.31490 Alpha virt. eigenvalues -- 2.35391 2.36849 2.38698 2.39376 2.41009 Alpha virt. eigenvalues -- 2.44119 2.46012 2.46632 2.48837 2.49747 Alpha virt. eigenvalues -- 2.61894 2.67135 2.68350 2.69323 2.70384 Alpha virt. eigenvalues -- 2.71837 2.72318 2.75606 2.76892 2.82046 Alpha virt. eigenvalues -- 2.84250 2.85572 2.94984 3.06123 3.16984 Alpha virt. eigenvalues -- 3.19895 3.23847 3.25296 3.25684 3.26471 Alpha virt. eigenvalues -- 3.28241 3.31382 3.35703 3.37510 3.38883 Alpha virt. eigenvalues -- 3.41020 3.42427 3.42784 3.46157 3.47373 Alpha virt. eigenvalues -- 3.49204 3.50265 3.52992 3.56098 3.56511 Alpha virt. eigenvalues -- 3.62141 3.88591 3.93306 4.19258 4.21066 Alpha virt. eigenvalues -- 4.22260 4.23485 4.23853 4.25010 4.48077 Alpha virt. eigenvalues -- 4.50199 5.04418 5.06690 5.37532 5.43347 Alpha virt. eigenvalues -- 5.75197 5.85447 6.88126 6.92196 6.97445 Alpha virt. eigenvalues -- 7.00034 7.04760 7.06406 7.14170 7.20176 Alpha virt. eigenvalues -- 7.30436 7.39383 23.89052 23.92820 24.00679 Alpha virt. eigenvalues -- 24.03319 49.92164 49.98275 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14759 -19.09477 -10.23120 -10.20058 -10.16673 1 1 C 1S -0.00000 0.00003 -0.00001 0.56308 -0.00000 2 2S 0.00000 -0.00012 -0.00000 0.46315 -0.00000 3 2PX 0.00001 0.00004 -0.00001 -0.00024 0.00000 4 2PY -0.00000 0.00000 0.00000 -0.00020 -0.00001 5 2PZ 0.00000 0.00001 -0.00000 -0.00072 -0.00001 6 3S -0.00002 0.00015 -0.00003 0.01960 0.00002 7 3PX 0.00000 -0.00081 0.00009 -0.00067 -0.00003 8 3PY 0.00005 -0.00035 -0.00002 0.00001 0.00004 9 3PZ -0.00002 -0.00085 0.00002 0.00131 0.00005 10 4S 0.00045 0.00775 0.00008 -0.01133 0.00016 11 4PX 0.00005 -0.00015 0.00094 -0.00135 0.00046 12 4PY 0.00028 -0.00037 0.00024 0.00013 0.00005 13 4PZ -0.00018 -0.00307 0.00033 0.00358 -0.00013 14 5S 0.00401 -0.01183 -0.00224 -0.00699 -0.00074 15 5PX 0.00133 -0.00057 -0.00168 0.00130 -0.00073 16 5PY 0.00036 -0.00069 -0.00041 0.00001 0.00014 17 5PZ -0.00063 0.00298 0.00027 0.00026 0.00025 18 6D 0 -0.00000 0.00003 0.00000 0.00013 -0.00001 19 6D+1 -0.00001 0.00011 0.00002 0.00002 0.00001 20 6D-1 0.00000 0.00005 0.00001 0.00003 0.00000 21 6D+2 0.00001 -0.00002 0.00000 -0.00007 0.00001 22 6D-2 0.00000 0.00000 -0.00001 -0.00006 -0.00001 23 7D 0 -0.00005 0.00006 -0.00007 -0.00033 0.00002 24 7D+1 -0.00001 0.00036 -0.00019 0.00014 -0.00013 25 7D-1 0.00004 0.00032 -0.00017 -0.00018 -0.00004 26 7D+2 -0.00000 0.00032 0.00003 -0.00137 -0.00004 27 7D-2 0.00001 0.00036 0.00006 -0.00133 0.00002 28 2 O 1S 0.00001 0.55133 0.00000 -0.00003 0.00000 29 2S -0.00000 0.46970 0.00001 -0.00011 0.00000 30 2PX 0.00003 -0.00025 -0.00001 0.00009 0.00000 31 2PY 0.00001 0.00012 -0.00000 0.00005 0.00001 32 2PZ -0.00001 0.00119 0.00001 0.00014 -0.00001 33 3S 0.00010 0.01403 -0.00010 0.00101 -0.00003 34 3PX -0.00016 -0.00025 0.00006 0.00008 -0.00001 35 3PY -0.00004 -0.00009 0.00001 0.00006 -0.00002 36 3PZ 0.00004 0.00002 -0.00003 0.00005 0.00002 37 4S -0.00017 -0.01178 0.00056 -0.00126 0.00037 38 4PX 0.00044 -0.00206 0.00013 -0.00070 0.00005 39 4PY 0.00004 -0.00116 0.00006 -0.00056 0.00011 40 4PZ -0.00012 -0.00243 0.00034 -0.00129 0.00010 41 5S 0.00038 0.00518 0.00129 0.01180 -0.00296 42 5PX -0.00029 0.00066 -0.00047 -0.00036 0.00123 43 5PY -0.00016 0.00037 0.00004 0.00069 -0.00006 44 5PZ -0.00007 0.00039 0.00039 0.00367 -0.00054 45 6D 0 -0.00001 0.00007 -0.00000 0.00014 -0.00001 46 6D+1 -0.00003 0.00011 0.00000 0.00025 0.00000 47 6D-1 0.00000 0.00009 -0.00000 0.00014 -0.00000 48 6D+2 0.00003 0.00014 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00013 -0.00001 0.00005 -0.00001 50 7D 0 0.00002 -0.00045 0.00004 -0.00064 0.00004 51 7D+1 0.00006 -0.00073 0.00003 -0.00108 -0.00000 52 7D-1 -0.00002 -0.00042 0.00003 -0.00061 0.00002 53 7D+2 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 54 7D-2 0.00002 -0.00016 0.00003 -0.00023 0.00004 55 3 H 1S -0.00015 -0.00012 0.00001 -0.00039 0.00004 56 2S 0.00077 -0.00016 -0.00008 0.00066 -0.00037 57 3S -0.00156 0.00062 -0.00137 -0.00701 0.00337 58 4PX -0.00020 -0.00083 0.00006 0.00006 0.00000 59 4PY 0.00004 -0.00018 0.00008 0.00006 -0.00002 60 4PZ 0.00007 0.00046 -0.00005 0.00018 -0.00001 61 4 C 1S 0.00000 0.00000 -0.00000 0.00131 -0.00001 62 2S -0.00001 -0.00001 0.00000 0.00102 -0.00000 63 2PX 0.00001 -0.00006 -0.00002 -0.00039 -0.00000 64 2PY 0.00000 -0.00003 0.00000 -0.00014 0.00000 65 2PZ 0.00000 -0.00002 0.00000 0.00015 -0.00000 66 3S 0.00009 0.00016 -0.00003 0.00074 -0.00001 67 3PX -0.00005 0.00041 0.00012 0.00068 0.00002 68 3PY -0.00001 0.00019 0.00001 0.00027 -0.00000 69 3PZ -0.00000 0.00015 -0.00001 -0.00002 0.00000 70 4S -0.00055 -0.00288 -0.00060 0.00511 -0.00040 71 4PX 0.00035 0.00188 0.00029 -0.00022 0.00023 72 4PY 0.00006 0.00078 0.00017 -0.00018 0.00010 73 4PZ -0.00003 0.00025 -0.00025 0.00019 0.00006 74 5S -0.00400 0.00867 0.00362 0.00253 0.00154 75 5PX 0.00087 -0.00246 -0.00078 -0.00084 -0.00027 76 5PY 0.00035 -0.00062 -0.00021 -0.00014 -0.00018 77 5PZ -0.00039 0.00006 0.00047 -0.00018 0.00019 78 6D 0 -0.00001 -0.00003 0.00000 -0.00000 0.00000 79 6D+1 -0.00000 -0.00005 -0.00000 -0.00003 -0.00000 80 6D-1 0.00000 -0.00003 -0.00000 -0.00001 0.00001 81 6D+2 0.00001 -0.00003 -0.00000 0.00000 -0.00001 82 6D-2 0.00001 -0.00003 -0.00000 -0.00002 0.00001 83 7D 0 0.00005 0.00035 0.00003 0.00052 0.00002 84 7D+1 0.00001 0.00057 0.00007 0.00137 0.00000 85 7D-1 -0.00002 0.00029 0.00005 0.00060 -0.00004 86 7D+2 -0.00007 0.00008 -0.00005 -0.00051 0.00002 87 7D-2 -0.00001 0.00018 -0.00002 -0.00019 -0.00004 88 5 H 1S -0.00002 0.00002 -0.00000 -0.00005 -0.00001 89 2S 0.00008 0.00034 0.00005 -0.00059 0.00004 90 3S 0.00003 -0.00045 -0.00032 -0.00066 0.00003 91 4PX -0.00001 0.00010 -0.00000 -0.00002 -0.00001 92 4PY -0.00001 0.00007 -0.00000 0.00016 -0.00001 93 4PZ 0.00000 0.00005 0.00000 -0.00006 0.00001 94 6 H 1S 0.00000 -0.00003 -0.00001 -0.00007 -0.00001 95 2S 0.00003 -0.00084 -0.00000 -0.00205 0.00004 96 3S 0.00005 -0.00026 -0.00014 0.00007 -0.00031 97 4PX -0.00001 0.00010 0.00002 0.00021 0.00001 98 4PY -0.00000 0.00006 -0.00000 0.00013 0.00002 99 4PZ -0.00002 0.00016 0.00001 0.00036 -0.00001 100 7 H 1S -0.00002 0.00003 -0.00001 -0.00003 -0.00001 101 2S 0.00011 0.00038 0.00000 -0.00069 0.00009 102 3S 0.00001 -0.00043 -0.00003 -0.00054 -0.00019 103 4PX -0.00002 0.00011 0.00001 0.00010 -0.00001 104 4PY 0.00001 0.00005 -0.00001 -0.00014 0.00000 105 4PZ 0.00001 0.00005 0.00000 -0.00002 -0.00000 106 8 H 1S -0.00001 0.00013 -0.00004 0.00019 0.00001 107 2S -0.00006 -0.00109 0.00034 -0.00459 0.00007 108 3S -0.00016 0.00088 -0.00076 0.00292 0.00012 109 4PX -0.00002 0.00006 -0.00000 -0.00096 0.00000 110 4PY -0.00001 0.00010 -0.00002 0.00169 -0.00000 111 4PZ 0.00002 0.00023 -0.00002 0.00105 0.00001 112 9 H 1S -0.00004 0.00008 -0.00001 0.00013 -0.00002 113 2S 0.00025 -0.00059 -0.00009 -0.00401 0.00008 114 3S -0.00001 0.00002 -0.00026 0.00226 -0.00005 115 4PX -0.00003 0.00008 -0.00001 0.00034 -0.00000 116 4PY 0.00003 0.00006 -0.00002 -0.00155 0.00000 117 4PZ -0.00003 0.00019 0.00001 0.00144 -0.00000 118 10 O 1S 0.55133 -0.00001 -0.00002 -0.00000 0.00000 119 2S 0.46970 -0.00002 -0.00009 0.00000 0.00000 120 2PX -0.00100 -0.00005 -0.00007 -0.00001 -0.00001 121 2PY -0.00023 -0.00000 0.00012 -0.00000 0.00003 122 2PZ -0.00068 0.00002 -0.00006 0.00000 0.00000 123 3S 0.01394 0.00006 0.00083 -0.00004 0.00007 124 3PX 0.00007 0.00022 -0.00016 0.00003 0.00003 125 3PY -0.00022 0.00002 0.00004 0.00000 -0.00014 126 3PZ -0.00001 -0.00007 -0.00005 -0.00000 -0.00001 127 4S -0.01085 0.00004 0.00007 0.00038 -0.00131 128 4PX 0.00128 -0.00057 0.00072 -0.00018 0.00057 129 4PY -0.00302 -0.00008 -0.00073 -0.00005 -0.00052 130 4PZ 0.00116 0.00023 0.00031 -0.00013 0.00054 131 5S 0.00488 -0.00104 0.00589 0.00170 -0.00552 132 5PX 0.00055 0.00015 -0.00163 0.00041 0.00097 133 5PY 0.00078 -0.00040 0.00150 -0.00063 0.00180 134 5PZ -0.00023 0.00008 -0.00121 -0.00067 0.00083 135 6D 0 -0.00012 -0.00001 -0.00003 -0.00000 0.00004 136 6D+1 0.00012 -0.00003 0.00012 -0.00000 -0.00000 137 6D-1 -0.00009 -0.00001 -0.00015 -0.00001 -0.00002 138 6D+2 -0.00008 0.00003 0.00003 0.00001 0.00007 139 6D-2 -0.00010 0.00001 -0.00025 0.00001 -0.00004 140 7D 0 0.00004 0.00003 0.00009 -0.00001 -0.00015 141 7D+1 -0.00032 0.00010 -0.00048 0.00003 -0.00001 142 7D-1 0.00053 0.00004 0.00065 0.00003 0.00011 143 7D+2 -0.00021 -0.00005 -0.00019 -0.00003 -0.00025 144 7D-2 0.00080 -0.00004 0.00105 -0.00002 0.00023 145 11 C 1S 0.00003 -0.00000 0.56308 0.00001 -0.00112 146 2S -0.00011 0.00001 0.46318 0.00001 -0.00099 147 2PX -0.00002 -0.00000 0.00067 0.00001 0.00020 148 2PY 0.00004 0.00000 -0.00049 -0.00001 0.00046 149 2PZ -0.00001 0.00001 0.00045 -0.00000 0.00010 150 3S 0.00002 -0.00009 0.01935 -0.00006 0.00071 151 3PX 0.00065 -0.00004 -0.00136 -0.00006 -0.00039 152 3PY -0.00085 0.00001 -0.00025 0.00005 -0.00072 153 3PZ 0.00044 -0.00003 -0.00087 0.00001 -0.00021 154 4S 0.00756 -0.00010 -0.00925 0.00032 0.00569 155 4PX 0.00233 0.00019 -0.00278 -0.00003 0.00026 156 4PY -0.00056 -0.00028 0.00037 0.00044 -0.00095 157 4PZ 0.00166 0.00004 -0.00150 0.00000 -0.00006 158 5S -0.00968 0.00145 -0.00920 0.00605 0.01840 159 5PX -0.00221 0.00020 -0.00039 0.00118 0.00288 160 5PY -0.00117 0.00023 -0.00085 0.00102 0.00374 161 5PZ -0.00112 0.00012 0.00003 0.00026 0.00121 162 6D 0 0.00001 0.00001 0.00007 -0.00000 -0.00002 163 6D+1 0.00002 -0.00002 0.00002 -0.00001 0.00001 164 6D-1 -0.00007 -0.00001 0.00000 -0.00000 0.00004 165 6D+2 0.00000 -0.00001 0.00016 -0.00002 -0.00001 166 6D-2 -0.00011 0.00002 -0.00002 -0.00001 0.00007 167 7D 0 -0.00035 -0.00008 0.00124 -0.00001 0.00085 168 7D+1 0.00027 0.00004 -0.00126 -0.00002 -0.00036 169 7D-1 -0.00026 0.00008 0.00023 0.00002 -0.00057 170 7D+2 -0.00024 0.00016 0.00086 0.00015 0.00088 171 7D-2 -0.00036 -0.00010 0.00017 0.00015 -0.00113 172 12 C 1S 0.00000 -0.00000 0.00110 0.00000 0.56294 173 2S -0.00001 0.00000 0.00085 0.00000 0.46312 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H -0.031875 -0.009432 0.009208 -0.000010 -0.000401 0.000811 6 H -0.029663 -0.002944 -0.003566 0.000050 0.000076 -0.000077 7 H 0.567004 0.008670 -0.009694 -0.000013 0.000035 -0.000122 8 H 0.008670 0.649107 -0.063700 0.000395 0.001076 0.000404 9 H -0.009694 -0.063700 0.656486 0.000069 0.000724 -0.000063 10 O -0.000013 0.000395 0.000069 8.305807 0.165507 -0.087109 11 C 0.000035 0.001076 0.000724 0.165507 4.873966 0.196037 12 C -0.000122 0.000404 -0.000063 -0.087109 0.196037 5.144276 13 H 0.000000 0.000014 -0.000001 0.008544 -0.022817 0.387704 14 H 0.000001 0.000319 -0.000054 -0.000858 -0.050991 0.428057 15 H -0.000036 -0.002281 0.000539 -0.000094 -0.041149 0.417430 16 H 0.000000 -0.000007 -0.000019 -0.059847 0.449076 -0.053648 17 H -0.000000 -0.000011 0.000009 -0.038612 0.432543 -0.048691 18 H -0.000003 -0.000364 0.000152 0.244500 -0.008471 0.011569 13 14 15 16 17 18 1 C 0.000444 -0.000788 -0.001361 0.000275 -0.000143 -0.000267 2 O 0.000094 -0.000528 0.009084 -0.002158 -0.000036 -0.002700 3 H 0.000241 0.000346 -0.000442 0.003321 -0.000449 0.003490 4 C -0.000003 -0.000127 -0.000857 -0.000179 -0.000004 0.000178 5 H -0.000001 -0.000008 0.000125 0.000000 0.000000 0.000002 6 H -0.000000 0.000001 0.000007 -0.000000 0.000000 -0.000002 7 H 0.000000 0.000001 -0.000036 0.000000 -0.000000 -0.000003 8 H 0.000014 0.000319 -0.002281 -0.000007 -0.000011 -0.000364 9 H -0.000001 -0.000054 0.000539 -0.000019 0.000009 0.000152 10 O 0.008544 -0.000858 -0.000094 -0.059847 -0.038612 0.244500 11 C -0.022817 -0.050991 -0.041149 0.449076 0.432543 -0.008471 12 C 0.387704 0.428057 0.417430 -0.053648 -0.048691 0.011569 13 H 0.565583 -0.026460 -0.023330 -0.002904 -0.003990 -0.000545 14 H -0.026460 0.555521 -0.031384 0.008226 -0.008248 -0.000159 15 H -0.023330 -0.031384 0.527473 -0.008136 0.007787 0.000444 16 H -0.002904 0.008226 -0.008136 0.616234 -0.054864 -0.004302 17 H -0.003990 -0.008248 0.007787 -0.054864 0.619310 -0.005989 18 H -0.000545 -0.000159 0.000444 -0.004302 -0.005989 0.483154 Mulliken charges: 1 1 C 0.005512 2 O -0.545973 3 H 0.414878 4 C -0.372381 5 H 0.114069 6 H 0.108428 7 H 0.118601 8 H 0.084707 9 H 0.088853 10 O -0.508733 11 C -0.006432 12 C -0.381908 13 H 0.117428 14 H 0.127137 15 H 0.146181 16 H 0.108932 17 H 0.101386 18 H 0.279313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179072 2 O -0.131095 4 C -0.031282 10 O -0.229420 11 C 0.203887 12 C 0.008838 Electronic spatial extent (au): = 1140.8499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6588 Y= -0.1032 Z= 0.7009 Tot= 2.7516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4381 YY= -37.0931 ZZ= -42.6251 XY= 3.0326 XZ= 3.5185 YZ= -0.2336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6140 YY= 0.9590 ZZ= -4.5730 XY= 3.0326 XZ= 3.5185 YZ= -0.2336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9178 YYY= -16.4995 ZZZ= -0.1416 XYY= -11.8790 XXY= -7.5220 XXZ= -0.1118 XZZ= -2.8118 YZZ= -0.4016 YYZ= -0.0952 XYZ= -2.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1188.9504 YYYY= -196.6151 ZZZZ= -105.6841 XXXY= 16.1250 XXXZ= 3.2050 YYYX= 26.1381 YYYZ= -4.3083 ZZZX= 0.6897 ZZZY= 1.0088 XXYY= -221.3084 XXZZ= -222.8372 YYZZ= -54.2033 XXYZ= 0.3773 YYXZ= 0.8172 ZZXY= 2.0439 N-N= 2.522451199616D+02 E-N=-1.230007665836D+03 KE= 3.089305728902D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147593 29.129897 2 O -19.094772 29.129779 3 O -10.231198 15.960536 4 O -10.200584 15.960458 5 O -10.166730 15.954551 6 O -10.147083 15.954803 7 O -1.043927 2.562143 8 O -0.996854 2.553251 9 O -0.766063 1.498386 10 O -0.737487 1.487737 11 O -0.627933 1.504703 12 O -0.598542 1.497072 13 O -0.541222 1.599758 14 O -0.504655 1.496184 15 O -0.480438 1.131330 16 O -0.453892 1.025804 17 O -0.425555 1.725604 18 O -0.397427 1.211232 19 O -0.390956 1.575933 20 O -0.382655 1.249872 21 O -0.375203 1.265049 22 O -0.358831 1.572888 23 O -0.354455 1.333287 24 O -0.320002 1.892006 25 O -0.298306 2.108202 26 O -0.256935 2.084821 27 V -0.009355 0.490644 28 V 0.012728 0.366975 29 V 0.019970 0.379499 30 V 0.031756 0.310061 31 V 0.038907 0.339567 32 V 0.048111 0.308723 33 V 0.051919 0.283523 34 V 0.065466 0.383203 35 V 0.073202 0.284518 36 V 0.078114 0.285842 37 V 0.086297 0.315706 38 V 0.090146 0.300942 39 V 0.102526 0.403824 40 V 0.110715 0.507091 41 V 0.124723 0.464990 42 V 0.139318 0.503311 43 V 0.144176 0.749882 44 V 0.156365 1.024808 45 V 0.161867 0.695458 46 V 0.165266 0.702229 47 V 0.182741 0.821122 48 V 0.185832 0.996408 49 V 0.194172 1.028215 50 V 0.205170 0.725650 51 V 0.212684 0.840820 52 V 0.214420 0.900384 53 V 0.219229 0.862270 54 V 0.229634 0.922896 55 V 0.234760 1.252803 56 V 0.246467 1.186057 57 V 0.253048 0.837909 58 V 0.253287 0.949136 59 V 0.266929 0.956746 60 V 0.278061 1.425825 61 V 0.295097 0.785800 62 V 0.312230 0.776663 63 V 0.319515 1.006744 64 V 0.331419 0.816884 65 V 0.363174 0.866442 66 V 0.377962 0.958540 67 V 0.400993 0.850520 68 V 0.415504 0.883822 69 V 0.425509 0.990820 70 V 0.444703 0.993479 71 V 0.458803 0.980946 72 V 0.476960 1.095398 73 V 0.494285 1.538716 74 V 0.496278 1.449282 75 V 0.508883 1.435079 76 V 0.514245 1.174517 77 V 0.538028 2.005875 78 V 0.575006 1.633109 79 V 0.581930 1.762330 80 V 0.585948 1.511848 81 V 0.593175 1.652505 82 V 0.600194 1.628542 83 V 0.616030 1.614612 84 V 0.629671 1.757155 85 V 0.642016 1.774238 86 V 0.650742 1.735481 87 V 0.671327 1.583260 88 V 0.687665 1.683188 89 V 0.694640 1.663907 90 V 0.710280 1.663993 91 V 0.731441 1.600475 92 V 0.733295 1.654827 93 V 0.745181 1.630537 94 V 0.785138 1.664390 95 V 0.833711 1.946211 96 V 0.845798 1.760348 97 V 0.895455 1.890941 98 V 0.904738 1.577111 99 V 0.926496 1.734283 100 V 0.939452 1.661310 101 V 0.976435 1.816966 102 V 0.995291 1.675433 103 V 1.006107 1.805069 104 V 1.032862 1.875355 105 V 1.041475 1.884035 106 V 1.043704 1.815265 107 V 1.065983 1.754150 108 V 1.080231 2.265913 109 V 1.104736 1.969952 110 V 1.120811 2.388783 111 V 1.162037 2.558812 112 V 1.182382 2.078987 113 V 1.219043 2.115762 114 V 1.225522 2.240949 115 V 1.230652 2.230805 116 V 1.247557 2.328026 117 V 1.282349 2.282823 118 V 1.287535 2.407490 119 V 1.327849 2.383105 120 V 1.343998 2.612053 121 V 1.402505 2.501326 122 V 1.443119 2.739741 123 V 1.460492 2.579819 124 V 1.468865 2.356677 125 V 1.472174 2.185164 126 V 1.523617 2.329808 127 V 1.540276 2.927320 128 V 1.555622 2.788189 129 V 1.570029 2.377264 130 V 1.641199 2.915507 131 V 1.675840 2.720618 132 V 1.720751 2.504107 133 V 1.742914 2.447415 134 V 1.755628 2.538793 135 V 1.772089 2.524474 136 V 1.777912 2.582706 137 V 1.791551 2.663658 138 V 1.807931 2.641585 139 V 1.860495 2.678956 140 V 1.960398 2.725658 141 V 1.971095 2.773264 142 V 2.017546 2.934339 143 V 2.050547 3.107053 144 V 2.084164 3.096597 145 V 2.122437 3.365849 146 V 2.144436 3.790114 147 V 2.176201 3.580016 148 V 2.179008 3.772475 149 V 2.201773 3.909406 150 V 2.214632 3.762371 151 V 2.229649 3.917972 152 V 2.240881 3.888159 153 V 2.245220 3.793843 154 V 2.281201 3.864330 155 V 2.285015 3.740936 156 V 2.314897 3.786811 157 V 2.353907 4.065511 158 V 2.368494 3.841276 159 V 2.386981 3.344700 160 V 2.393760 3.501891 161 V 2.410094 3.894202 162 V 2.441187 3.239742 163 V 2.460120 3.287296 164 V 2.466319 3.718328 165 V 2.488373 3.385667 166 V 2.497470 3.233667 167 V 2.618944 3.969540 168 V 2.671349 3.995105 169 V 2.683498 4.015578 170 V 2.693229 4.039274 171 V 2.703843 4.062665 172 V 2.718370 4.108939 173 V 2.723178 4.128471 174 V 2.756061 4.260847 175 V 2.768924 4.196655 176 V 2.820465 4.546824 177 V 2.842500 4.888800 178 V 2.855719 4.628178 179 V 2.949842 4.907751 180 V 3.061235 5.405158 181 V 3.169841 6.104809 182 V 3.198954 5.935581 183 V 3.238466 5.950695 184 V 3.252962 5.818320 185 V 3.256837 5.944374 186 V 3.264708 5.866271 187 V 3.282407 5.779253 188 V 3.313816 5.903026 189 V 3.357035 5.336071 190 V 3.375101 5.267083 191 V 3.388830 5.287950 192 V 3.410203 5.281232 193 V 3.424274 5.338502 194 V 3.427840 5.284894 195 V 3.461574 5.185200 196 V 3.473729 5.787070 197 V 3.492042 5.246074 198 V 3.502646 6.036696 199 V 3.529922 5.474646 200 V 3.560984 5.616160 201 V 3.565108 5.672278 202 V 3.621408 6.080795 203 V 3.885911 6.565520 204 V 3.933062 6.648820 205 V 4.192575 6.188438 206 V 4.210656 6.184012 207 V 4.222599 6.271954 208 V 4.234847 6.333444 209 V 4.238526 6.277882 210 V 4.250104 6.367108 211 V 4.480768 7.143225 212 V 4.501986 7.163608 213 V 5.044182 11.800671 214 V 5.066903 11.812887 215 V 5.375321 11.802429 216 V 5.433469 11.755154 217 V 5.751968 12.171090 218 V 5.854466 12.202056 219 V 6.881262 10.307828 220 V 6.921958 10.313905 221 V 6.974455 10.386490 222 V 7.000336 10.415405 223 V 7.047600 10.413424 224 V 7.064059 10.447773 225 V 7.141702 10.588897 226 V 7.201761 10.594121 227 V 7.304362 10.787215 228 V 7.393828 10.812306 229 V 23.890524 60.312456 230 V 23.928205 60.312412 231 V 24.006792 60.400891 232 V 24.033195 60.406755 233 V 49.921638 123.703502 234 V 49.982751 123.698474 Total kinetic energy from orbitals= 3.089305728902D+02 ******************************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: C4H12O2 ethanol dimer Storage needed: 165492 in NPA, 220077 in NBO (********** available) GSVD: LWork= 16676 too small for GESVD, short by 58260 words or 58260 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.07701 2 C 1 S Val( 2S) 1.00821 -0.22957 3 C 1 S Ryd( 3S) 0.00492 0.85873 4 C 1 S Ryd( 4S) 0.00044 0.91095 5 C 1 S Ryd( 5S) 0.00000 23.03568 6 C 1 px Val( 2p) 0.96241 -0.07044 7 C 1 px Ryd( 4p) 0.00126 0.78274 8 C 1 px Ryd( 3p) 0.00044 0.43422 9 C 1 px Ryd( 5p) 0.00021 2.67931 10 C 1 py Val( 2p) 1.10724 -0.07006 11 C 1 py Ryd( 4p) 0.00149 0.75503 12 C 1 py Ryd( 3p) 0.00022 0.41049 13 C 1 py Ryd( 5p) 0.00015 2.79581 14 C 1 pz Val( 2p) 0.92412 -0.06279 15 C 1 pz Ryd( 4p) 0.00252 0.69320 16 C 1 pz Ryd( 3p) 0.00028 0.39860 17 C 1 pz Ryd( 5p) 0.00024 2.78617 18 C 1 dxy Ryd( 3d) 0.00154 1.79283 19 C 1 dxy Ryd( 4d) 0.00014 2.84814 20 C 1 dxz Ryd( 3d) 0.00177 1.96049 21 C 1 dxz Ryd( 4d) 0.00015 3.06309 22 C 1 dyz Ryd( 3d) 0.00172 1.91352 23 C 1 dyz Ryd( 4d) 0.00017 3.01871 24 C 1 dx2y2 Ryd( 3d) 0.00151 1.81676 25 C 1 dx2y2 Ryd( 4d) 0.00011 2.85926 26 C 1 dz2 Ryd( 3d) 0.00075 1.72612 27 C 1 dz2 Ryd( 4d) 0.00020 2.85293 28 O 2 S Cor( 1S) 1.99978 -18.89017 29 O 2 S Val( 2S) 1.68132 -0.87248 30 O 2 S Ryd( 3S) 0.00510 0.70673 31 O 2 S Ryd( 4S) 0.00010 1.80625 32 O 2 S Ryd( 5S) 0.00000 49.47540 33 O 2 px Val( 2p) 1.52868 -0.25656 34 O 2 px Ryd( 3p) 0.00366 0.75590 35 O 2 px Ryd( 4p) 0.00008 1.14229 36 O 2 px Ryd( 5p) 0.00002 5.23445 37 O 2 py Val( 2p) 1.87977 -0.27155 38 O 2 py Ryd( 3p) 0.00365 0.57513 39 O 2 py Ryd( 4p) 0.00024 1.11633 40 O 2 py Ryd( 5p) 0.00001 4.94807 41 O 2 pz Val( 2p) 1.67247 -0.27826 42 O 2 pz Ryd( 3p) 0.00103 0.63406 43 O 2 pz Ryd( 4p) 0.00034 0.97470 44 O 2 pz Ryd( 5p) 0.00006 4.99839 45 O 2 dxy Ryd( 3d) 0.00050 2.16360 46 O 2 dxy Ryd( 4d) 0.00003 6.84915 47 O 2 dxz Ryd( 3d) 0.00133 2.46260 48 O 2 dxz Ryd( 4d) 0.00005 7.19527 49 O 2 dyz Ryd( 3d) 0.00112 2.18546 50 O 2 dyz Ryd( 4d) 0.00002 6.91155 51 O 2 dx2y2 Ryd( 3d) 0.00054 2.25593 52 O 2 dx2y2 Ryd( 4d) 0.00002 6.92019 53 O 2 dz2 Ryd( 3d) 0.00118 2.28282 54 O 2 dz2 Ryd( 4d) 0.00002 7.02122 55 H 3 S Val( 1S) 0.50916 0.16644 56 H 3 S Ryd( 3S) 0.00127 1.94397 57 H 3 S Ryd( 2S) 0.00011 1.50089 58 H 3 px Ryd( 2p) 0.00103 2.59777 59 H 3 py Ryd( 2p) 0.00127 1.84274 60 H 3 pz Ryd( 2p) 0.00080 1.96270 61 C 4 S Cor( 1S) 1.99937 -10.00694 62 C 4 S Val( 2S) 1.09687 -0.24383 63 C 4 S Ryd( 3S) 0.00147 0.72311 64 C 4 S Ryd( 4S) 0.00044 0.75224 65 C 4 S Ryd( 5S) 0.00000 23.37877 66 C 4 px Val( 2p) 1.10079 -0.07886 67 C 4 px Ryd( 4p) 0.00163 0.56227 68 C 4 px Ryd( 3p) 0.00024 0.35565 69 C 4 px Ryd( 5p) 0.00009 3.06647 70 C 4 py Val( 2p) 1.19595 -0.07792 71 C 4 py Ryd( 4p) 0.00110 0.54832 72 C 4 py Ryd( 3p) 0.00009 0.33135 73 C 4 py Ryd( 5p) 0.00002 3.07995 74 C 4 pz Val( 2p) 1.18287 -0.07496 75 C 4 pz Ryd( 4p) 0.00162 0.56990 76 C 4 pz Ryd( 3p) 0.00013 0.33795 77 C 4 pz Ryd( 5p) 0.00003 3.08888 78 C 4 dxy Ryd( 3d) 0.00081 1.86634 79 C 4 dxy Ryd( 4d) 0.00004 2.78818 80 C 4 dxz Ryd( 3d) 0.00110 1.96254 81 C 4 dxz Ryd( 4d) 0.00006 2.86702 82 C 4 dyz Ryd( 3d) 0.00156 1.96484 83 C 4 dyz Ryd( 4d) 0.00002 2.91413 84 C 4 dx2y2 Ryd( 3d) 0.00078 1.88295 85 C 4 dx2y2 Ryd( 4d) 0.00004 2.79571 86 C 4 dz2 Ryd( 3d) 0.00044 1.70907 87 C 4 dz2 Ryd( 4d) 0.00004 2.65555 88 H 5 S Val( 1S) 0.80037 0.04787 89 H 5 S Ryd( 2S) 0.00128 0.76781 90 H 5 S Ryd( 3S) 0.00013 2.01941 91 H 5 px Ryd( 2p) 0.00011 2.06926 92 H 5 py Ryd( 2p) 0.00019 2.44491 93 H 5 pz Ryd( 2p) 0.00019 2.34017 94 H 6 S Val( 1S) 0.80354 0.03872 95 H 6 S Ryd( 2S) 0.00062 0.67761 96 H 6 S Ryd( 3S) 0.00010 2.10113 97 H 6 px Ryd( 2p) 0.00018 2.34042 98 H 6 py Ryd( 2p) 0.00012 2.05440 99 H 6 pz Ryd( 2p) 0.00017 2.43429 100 H 7 S Val( 1S) 0.79859 0.04916 101 H 7 S Ryd( 2S) 0.00124 0.77022 102 H 7 S Ryd( 3S) 0.00012 2.01071 103 H 7 px Ryd( 2p) 0.00016 2.24259 104 H 7 py Ryd( 2p) 0.00019 2.45944 105 H 7 pz Ryd( 2p) 0.00015 2.15335 106 H 8 S Val( 1S) 0.85252 0.01938 107 H 8 S Ryd( 2S) 0.00168 0.67455 108 H 8 S Ryd( 3S) 0.00012 2.24230 109 H 8 px Ryd( 2p) 0.00017 2.24292 110 H 8 py Ryd( 2p) 0.00024 2.49611 111 H 8 pz Ryd( 2p) 0.00015 2.27658 112 H 9 S Val( 1S) 0.85074 0.02150 113 H 9 S Ryd( 2S) 0.00145 0.60263 114 H 9 S Ryd( 3S) 0.00014 2.24692 115 H 9 px Ryd( 2p) 0.00013 2.08841 116 H 9 py Ryd( 2p) 0.00022 2.45240 117 H 9 pz Ryd( 2p) 0.00021 2.47471 118 O 10 S Cor( 1S) 1.99978 -18.94900 119 O 10 S Val( 2S) 1.69064 -0.92664 120 O 10 S Ryd( 3S) 0.00248 0.79371 121 O 10 S Ryd( 4S) 0.00031 1.54892 122 O 10 S Ryd( 5S) 0.00000 49.47714 123 O 10 px Val( 2p) 1.74782 -0.32596 124 O 10 px Ryd( 3p) 0.00151 0.69225 125 O 10 px Ryd( 4p) 0.00037 0.98503 126 O 10 px Ryd( 5p) 0.00003 5.02502 127 O 10 py Val( 2p) 1.43468 -0.30144 128 O 10 py Ryd( 3p) 0.00373 0.69001 129 O 10 py Ryd( 4p) 0.00033 0.94656 130 O 10 py Ryd( 5p) 0.00002 5.28570 131 O 10 pz Val( 2p) 1.87833 -0.32492 132 O 10 pz Ryd( 3p) 0.00211 0.53750 133 O 10 pz Ryd( 4p) 0.00031 0.89192 134 O 10 pz Ryd( 5p) 0.00002 4.94179 135 O 10 dxy Ryd( 3d) 0.00076 2.38365 136 O 10 dxy Ryd( 4d) 0.00004 7.04232 137 O 10 dxz Ryd( 3d) 0.00106 2.18931 138 O 10 dxz Ryd( 4d) 0.00001 6.87252 139 O 10 dyz Ryd( 3d) 0.00054 2.19360 140 O 10 dyz Ryd( 4d) 0.00003 6.86034 141 O 10 dx2y2 Ryd( 3d) 0.00078 2.29816 142 O 10 dx2y2 Ryd( 4d) 0.00002 6.96644 143 O 10 dz2 Ryd( 3d) 0.00108 2.16236 144 O 10 dz2 Ryd( 4d) 0.00003 6.80184 145 C 11 S Cor( 1S) 1.99929 -10.10742 146 C 11 S Val( 2S) 1.01880 -0.26421 147 C 11 S Ryd( 3S) 0.00467 0.85043 148 C 11 S Ryd( 4S) 0.00036 0.86888 149 C 11 S Ryd( 5S) 0.00000 23.00783 150 C 11 px Val( 2p) 1.00511 -0.09899 151 C 11 px Ryd( 4p) 0.00213 0.63243 152 C 11 px Ryd( 3p) 0.00031 0.35215 153 C 11 px Ryd( 5p) 0.00018 2.82134 154 C 11 py Val( 2p) 0.88823 -0.09997 155 C 11 py Ryd( 4p) 0.00156 0.65360 156 C 11 py Ryd( 3p) 0.00073 0.37056 157 C 11 py Ryd( 5p) 0.00021 2.76256 158 C 11 pz Val( 2p) 1.09540 -0.09977 159 C 11 pz Ryd( 4p) 0.00169 0.66184 160 C 11 pz Ryd( 3p) 0.00010 0.33253 161 C 11 pz Ryd( 5p) 0.00018 2.85556 162 C 11 dxy Ryd( 3d) 0.00186 1.84824 163 C 11 dxy Ryd( 4d) 0.00020 2.98523 164 C 11 dxz Ryd( 3d) 0.00081 1.73383 165 C 11 dxz Ryd( 4d) 0.00015 2.92952 166 C 11 dyz Ryd( 3d) 0.00125 1.65857 167 C 11 dyz Ryd( 4d) 0.00012 2.79518 168 C 11 dx2y2 Ryd( 3d) 0.00147 1.80077 169 C 11 dx2y2 Ryd( 4d) 0.00018 2.91265 170 C 11 dz2 Ryd( 3d) 0.00179 1.86155 171 C 11 dz2 Ryd( 4d) 0.00008 2.98746 172 C 12 S Cor( 1S) 1.99936 -10.02634 173 C 12 S Val( 2S) 1.09805 -0.26420 174 C 12 S Ryd( 3S) 0.00163 0.74676 175 C 12 S Ryd( 4S) 0.00033 0.75842 176 C 12 S Ryd( 5S) 0.00000 23.31018 177 C 12 px Val( 2p) 1.19618 -0.09800 178 C 12 px Ryd( 4p) 0.00152 0.51797 179 C 12 px Ryd( 3p) 0.00034 0.32844 180 C 12 px Ryd( 5p) 0.00004 3.15240 181 C 12 py Val( 2p) 1.08851 -0.09977 182 C 12 py Ryd( 4p) 0.00225 0.54286 183 C 12 py Ryd( 3p) 0.00026 0.27675 184 C 12 py Ryd( 5p) 0.00010 3.13653 185 C 12 pz Val( 2p) 1.20570 -0.09773 186 C 12 pz Ryd( 4p) 0.00116 0.51578 187 C 12 pz Ryd( 3p) 0.00023 0.27265 188 C 12 pz Ryd( 5p) 0.00002 3.16330 189 C 12 dxy Ryd( 3d) 0.00097 1.82752 190 C 12 dxy Ryd( 4d) 0.00008 2.89967 191 C 12 dxz Ryd( 3d) 0.00100 1.67572 192 C 12 dxz Ryd( 4d) 0.00004 2.80417 193 C 12 dyz Ryd( 3d) 0.00041 1.66284 194 C 12 dyz Ryd( 4d) 0.00005 2.76787 195 C 12 dx2y2 Ryd( 3d) 0.00106 1.81490 196 C 12 dx2y2 Ryd( 4d) 0.00008 2.91984 197 C 12 dz2 Ryd( 3d) 0.00155 1.87619 198 C 12 dz2 Ryd( 4d) 0.00003 2.98607 199 H 13 S Val( 1S) 0.79371 0.02393 200 H 13 S Ryd( 2S) 0.00048 0.72364 201 H 13 S Ryd( 3S) 0.00010 2.03842 202 H 13 px Ryd( 2p) 0.00014 2.25524 203 H 13 py Ryd( 2p) 0.00021 2.47770 204 H 13 pz Ryd( 2p) 0.00012 2.06313 205 H 14 S Val( 1S) 0.79580 0.03007 206 H 14 S Ryd( 2S) 0.00113 0.77009 207 H 14 S Ryd( 3S) 0.00011 2.03109 208 H 14 px Ryd( 2p) 0.00011 1.95869 209 H 14 py Ryd( 2p) 0.00012 2.07447 210 H 14 pz Ryd( 2p) 0.00026 2.79325 211 H 15 S Val( 1S) 0.78291 0.04224 212 H 15 S Ryd( 2S) 0.00176 0.90937 213 H 15 S Ryd( 3S) 0.00018 1.91266 214 H 15 px Ryd( 2p) 0.00022 2.68836 215 H 15 py Ryd( 2p) 0.00013 2.06226 216 H 15 pz Ryd( 2p) 0.00012 2.09517 217 H 16 S Val( 1S) 0.83699 0.00047 218 H 16 S Ryd( 2S) 0.00133 0.59578 219 H 16 S Ryd( 3S) 0.00010 2.20880 220 H 16 px Ryd( 2p) 0.00010 2.03411 221 H 16 py Ryd( 2p) 0.00010 2.06910 222 H 16 pz Ryd( 2p) 0.00034 2.82756 223 H 17 S Val( 1S) 0.83955 -0.00235 224 H 17 S Ryd( 2S) 0.00128 0.59656 225 H 17 S Ryd( 3S) 0.00011 2.17743 226 H 17 px Ryd( 2p) 0.00031 2.76581 227 H 17 py Ryd( 2p) 0.00010 2.06298 228 H 17 pz Ryd( 2p) 0.00013 2.10873 229 H 18 S Val( 1S) 0.52431 0.10302 230 H 18 S Ryd( 2S) 0.00058 1.01419 231 H 18 S Ryd( 3S) 0.00030 1.69358 232 H 18 px Ryd( 2p) 0.00095 1.89452 233 H 18 py Ryd( 2p) 0.00071 2.56864 234 H 18 pz Ryd( 2p) 0.00137 1.74278 WARNING: Population inversion found on atom C 1 Population inversion found on atom H 3 Population inversion found on atom C 4 Population inversion found on atom C 11 Population inversion found on atom C 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.02150 1.99931 4.00198 0.02022 6.02150 O 2 -0.78111 1.99978 6.76224 0.01910 8.78111 H 3 0.48635 0.00000 0.50916 0.00449 0.51365 C 4 -0.58761 1.99937 4.57648 0.01175 6.58761 H 5 0.19773 0.00000 0.80037 0.00190 0.80227 H 6 0.19526 0.00000 0.80354 0.00120 0.80474 H 7 0.19955 0.00000 0.79859 0.00186 0.80045 H 8 0.14512 0.00000 0.85252 0.00236 0.85488 H 9 0.14710 0.00000 0.85074 0.00216 0.85290 O 10 -0.76683 1.99978 6.75148 0.01557 8.76683 C 11 -0.02684 1.99929 4.00754 0.02002 6.02684 C 12 -0.60096 1.99936 4.58845 0.01314 6.60096 H 13 0.20524 0.00000 0.79371 0.00105 0.79476 H 14 0.20246 0.00000 0.79580 0.00174 0.79754 H 15 0.21466 0.00000 0.78291 0.00242 0.78534 H 16 0.16105 0.00000 0.83699 0.00196 0.83895 H 17 0.15853 0.00000 0.83955 0.00192 0.84147 H 18 0.47178 0.00000 0.52431 0.00391 0.52822 ======================================================================= * Total * -0.00000 11.99688 39.87638 0.12674 52.00000 Natural Population -------------------------------------------------------- Core 11.99688 ( 99.9740% of 12) Valence 39.87638 ( 99.6909% of 40) Natural Minimal Basis 51.87326 ( 99.7563% of 52) Natural Rydberg Basis 0.12674 ( 0.2437% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 2.99)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.68)2p( 5.08)3S( 0.01)3p( 0.01) H 3 1S( 0.51) C 4 [core]2S( 1.10)2p( 3.48) H 5 1S( 0.80) H 6 1S( 0.80) H 7 1S( 0.80) H 8 1S( 0.85) H 9 1S( 0.85) O 10 [core]2S( 1.69)2p( 5.06)3p( 0.01) C 11 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 12 [core]2S( 1.10)2p( 3.49) H 13 1S( 0.79) H 14 1S( 0.80) H 15 1S( 0.78) H 16 1S( 0.84) H 17 1S( 0.84) H 18 1S( 0.52) 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 51.68878 0.31122 6 16 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99688 ( 99.974% of 12) Valence Lewis 39.69190 ( 99.230% of 40) ================== ============================ Total Lewis 51.68878 ( 99.401% of 52) ----------------------------------------------------- Valence non-Lewis 0.24323 ( 0.468% of 52) Rydberg non-Lewis 0.06799 ( 0.131% of 52) ================== ============================ Total non-Lewis 0.31122 ( 0.599% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99582) BD ( 1) C 1 - O 2 ( 33.48%) 0.5787* C 1 s( 22.32%)p 3.47( 77.47%)d 0.01( 0.21%) 0.0000 0.4697 -0.0494 0.0115 -0.0004 -0.5248 0.0266 0.0022 -0.0011 -0.2954 0.0162 -0.0018 0.0009 -0.6403 0.0333 -0.0001 0.0044 0.0179 0.0000 0.0315 0.0086 0.0180 0.0054 0.0140 -0.0031 0.0090 0.0103 ( 66.52%) 0.8156* O 2 s( 29.33%)p 2.41( 70.61%)d 0.00( 0.06%) 0.0000 0.5405 -0.0330 -0.0005 0.0000 0.4665 -0.0175 -0.0040 0.0021 0.2702 -0.0079 -0.0056 0.0004 0.6441 -0.0102 -0.0090 -0.0013 0.0044 0.0010 0.0108 0.0043 0.0101 0.0020 0.0019 0.0001 0.0188 0.0011 2. (1.99272) BD ( 1) C 1 - C 4 ( 50.05%) 0.7075* C 1 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) 0.0001 0.5505 -0.0259 -0.0063 -0.0004 0.7320 -0.0043 -0.0134 0.0016 0.2502 -0.0022 -0.0055 0.0007 -0.3110 -0.0045 -0.0008 -0.0022 0.0090 0.0024 -0.0197 0.0003 -0.0076 0.0005 0.0130 0.0025 -0.0084 -0.0001 ( 49.95%) 0.7067* C 4 s( 29.06%)p 2.44( 70.83%)d 0.00( 0.11%) 0.0002 0.5384 -0.0273 0.0013 -0.0001 -0.7373 0.0155 -0.0121 0.0029 -0.2511 0.0056 -0.0038 0.0010 0.3180 -0.0066 0.0072 -0.0008 0.0154 -0.0025 -0.0178 0.0018 -0.0058 0.0002 0.0195 -0.0028 -0.0090 0.0001 3. (1.98657) BD ( 1) C 1 - H 8 ( 57.95%) 0.7612* C 1 s( 23.83%)p 3.19( 76.07%)d 0.00( 0.11%) 0.0000 0.4874 0.0262 -0.0019 0.0002 -0.4197 -0.0056 0.0020 0.0006 0.6529 0.0136 0.0045 0.0022 0.3974 0.0038 0.0022 0.0004 -0.0190 -0.0023 -0.0145 0.0006 0.0161 0.0036 -0.0134 0.0004 -0.0069 -0.0005 ( 42.05%) 0.6485* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0048 -0.0003 0.0089 -0.0122 -0.0095 4. (1.98711) BD ( 1) C 1 - H 9 ( 58.06%) 0.7619* C 1 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.11%) -0.0000 0.4878 0.0270 0.0009 0.0005 0.0996 0.0049 0.0019 0.0020 -0.6494 -0.0125 -0.0053 -0.0007 0.5729 0.0090 0.0055 0.0005 -0.0101 0.0014 0.0015 0.0029 -0.0276 -0.0024 -0.0137 -0.0022 0.0042 0.0005 ( 41.94%) 0.6476* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0044 -0.0002 -0.0008 0.0128 -0.0129 5. (1.98785) BD ( 1) O 2 - H 3 ( 75.34%) 0.8680* O 2 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0002 -0.4842 0.0117 -0.0036 0.0002 0.7957 -0.0306 0.0012 -0.0006 0.2384 -0.0100 0.0042 0.0005 -0.2707 -0.0101 0.0043 0.0033 -0.0085 -0.0004 0.0228 0.0029 0.0048 0.0014 -0.0165 -0.0015 -0.0010 0.0027 ( 24.66%) 0.4965* H 3 s( 99.82%)p 0.00( 0.18%) -0.9991 -0.0060 0.0010 -0.0386 -0.0106 0.0135 6. (1.98873) BD ( 1) C 4 - H 5 ( 60.03%) 0.7748* C 4 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.09%) 0.0000 0.4879 0.0089 0.0008 0.0001 -0.1126 -0.0124 -0.0004 0.0002 0.6464 0.0058 -0.0027 0.0014 -0.5746 -0.0008 0.0009 -0.0002 -0.0054 -0.0008 0.0053 0.0010 -0.0263 -0.0002 -0.0123 -0.0023 0.0020 0.0025 ( 39.97%) 0.6322* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0000 0.0008 -0.0116 0.0113 7. (1.98527) BD ( 1) C 4 - H 6 ( 59.64%) 0.7723* C 4 s( 23.37%)p 3.28( 76.54%)d 0.00( 0.10%) -0.0001 0.4833 0.0075 -0.0010 0.0000 0.5266 -0.0077 -0.0043 -0.0000 0.2914 -0.0015 -0.0023 0.0001 0.6348 0.0113 -0.0027 0.0007 0.0104 -0.0003 0.0211 0.0029 0.0131 0.0007 0.0067 -0.0007 0.0132 -0.0013 ( 40.36%) 0.6353* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0000 0.0001 -0.0114 -0.0059 -0.0104 8. (1.98869) BD ( 1) C 4 - H 7 ( 60.12%) 0.7753* C 4 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 0.4881 0.0086 0.0003 0.0000 0.4048 -0.0050 -0.0031 0.0012 -0.6577 -0.0125 0.0021 -0.0009 -0.4052 0.0014 0.0006 0.0002 -0.0167 -0.0021 -0.0111 0.0006 0.0183 0.0014 -0.0095 -0.0014 -0.0082 0.0021 ( 39.88%) 0.6315* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0001 -0.0082 0.0114 0.0082 9. (1.99539) BD ( 1) O 10 - C 11 ( 67.79%) 0.8234* O 10 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.06%) -0.0000 0.5414 0.0253 -0.0011 -0.0001 -0.5194 0.0097 0.0078 0.0010 0.5586 -0.0134 -0.0077 0.0023 -0.3512 0.0051 0.0063 0.0006 -0.0113 -0.0035 0.0171 0.0005 -0.0089 -0.0020 0.0074 -0.0005 -0.0036 -0.0004 ( 32.21%) 0.5675* C 11 s( 21.13%)p 3.72( 78.64%)d 0.01( 0.23%) 0.0001 0.4567 -0.0518 0.0082 -0.0007 0.5044 -0.0252 0.0001 -0.0035 -0.6408 0.0355 -0.0004 0.0007 0.3450 -0.0194 -0.0003 -0.0027 -0.0304 -0.0087 0.0156 0.0070 -0.0214 -0.0055 -0.0141 0.0066 -0.0159 0.0013 10. (1.98989) BD ( 1) O 10 - H 18 ( 73.81%) 0.8591* O 10 s( 20.91%)p 3.78( 79.01%)d 0.00( 0.08%) 0.0001 -0.4571 0.0041 -0.0097 -0.0000 0.3035 0.0085 -0.0016 -0.0025 0.8204 -0.0332 0.0090 0.0011 0.1536 0.0062 0.0010 -0.0015 -0.0184 -0.0040 -0.0114 0.0021 -0.0116 -0.0023 0.0088 0.0026 0.0117 0.0006 ( 26.19%) 0.5118* H 18 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0004 -0.0018 -0.0114 -0.0325 -0.0062 11. (1.99210) BD ( 1) C 11 - C 12 ( 50.60%) 0.7113* C 11 s( 30.90%)p 2.23( 69.01%)d 0.00( 0.08%) 0.0001 0.5554 -0.0234 -0.0076 -0.0002 0.3254 0.0052 -0.0021 0.0018 0.7446 -0.0060 -0.0154 0.0031 0.1717 0.0033 -0.0000 0.0011 0.0214 -0.0009 0.0027 0.0008 0.0121 -0.0008 -0.0111 -0.0028 -0.0092 -0.0020 ( 49.40%) 0.7029* C 12 s( 28.52%)p 2.50( 71.37%)d 0.00( 0.11%) 0.0002 0.5333 0.0285 -0.0006 -0.0001 -0.3306 0.0100 0.0058 0.0004 -0.7580 0.0191 0.0105 0.0013 -0.1710 0.0044 0.0031 -0.0002 0.0190 -0.0007 0.0054 -0.0014 0.0098 -0.0004 -0.0193 0.0015 -0.0155 0.0020 12. (1.98774) BD ( 1) C 11 - H 16 ( 58.63%) 0.7657* C 11 s( 24.23%)p 3.12( 75.66%)d 0.00( 0.11%) 0.0000 -0.4915 -0.0259 -0.0022 -0.0003 0.0447 -0.0032 -0.0002 -0.0001 0.1488 0.0036 0.0004 -0.0008 0.8557 0.0145 0.0037 0.0014 -0.0043 0.0021 -0.0002 -0.0007 -0.0094 -0.0001 -0.0010 0.0007 -0.0318 -0.0030 ( 41.37%) 0.6432* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0037 0.0002 -0.0021 -0.0034 -0.0174 13. (1.98785) BD ( 1) C 11 - H 17 ( 58.49%) 0.7648* C 11 s( 24.13%)p 3.14( 75.76%)d 0.00( 0.11%) -0.0000 0.4906 0.0247 0.0003 0.0003 -0.7951 -0.0131 -0.0068 -0.0002 -0.0960 -0.0014 -0.0002 0.0011 0.3404 0.0095 0.0018 0.0010 0.0076 -0.0012 -0.0207 -0.0029 0.0018 -0.0021 0.0235 0.0018 -0.0068 -0.0012 ( 41.51%) 0.6442* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0035 -0.0001 0.0169 0.0027 -0.0057 14. (1.98222) BD ( 1) C 12 - H 13 ( 60.07%) 0.7750* C 12 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.10%) -0.0001 0.4831 -0.0070 0.0004 0.0000 -0.5053 -0.0123 -0.0015 -0.0001 0.6337 -0.0064 0.0076 -0.0001 -0.3293 -0.0067 -0.0024 -0.0001 -0.0204 -0.0034 0.0165 -0.0019 -0.0130 -0.0023 -0.0016 -0.0007 -0.0091 0.0003 ( 39.93%) 0.6319* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0001 0.0079 -0.0135 0.0054 15. (1.98810) BD ( 1) C 12 - H 14 ( 60.22%) 0.7760* C 12 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4884 -0.0098 0.0023 0.0002 0.0590 -0.0057 0.0004 -0.0004 0.1226 -0.0113 0.0011 0.0005 0.8612 0.0085 0.0032 0.0007 0.0015 -0.0017 0.0017 0.0012 0.0046 0.0011 -0.0037 0.0028 0.0297 0.0025 ( 39.78%) 0.6307* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 -0.0019 -0.0036 -0.0156 16. (1.98735) BD ( 1) C 12 - H 15 ( 60.89%) 0.7803* C 12 s( 24.36%)p 3.10( 75.54%)d 0.00( 0.10%) 0.0000 0.4935 -0.0081 -0.0012 -0.0002 0.7938 0.0059 -0.0030 0.0001 0.0778 -0.0098 0.0043 0.0015 -0.3450 -0.0081 -0.0014 -0.0011 0.0017 0.0003 -0.0218 0.0001 -0.0008 -0.0008 0.0214 0.0017 -0.0088 0.0005 ( 39.11%) 0.6253* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0024 0.0001 -0.0140 -0.0023 0.0057 17. (1.99931) CR ( 1) C 1 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 18. (1.99977) CR ( 1) O 2 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 -0.0000 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 19. (1.99937) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 -0.0000 0.0000 0.0000 -0.0000 20. (1.99978) CR ( 1) O 10 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 -0.0001 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 21. (1.99928) CR ( 1) C 11 s(100.00%) 1.0000 -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 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.99936) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -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 23. (1.98238) LP ( 1) O 2 s( 47.32%)p 1.11( 52.64%)d 0.00( 0.04%) -0.0000 0.6875 0.0246 -0.0013 0.0001 0.2012 0.0029 -0.0008 -0.0001 -0.0650 0.0010 0.0011 -0.0006 -0.6940 -0.0045 0.0001 -0.0032 0.0053 -0.0017 0.0118 -0.0020 0.0004 -0.0010 0.0037 -0.0016 -0.0148 0.0005 24. (1.95446) LP ( 2) O 2 s( 0.03%)p99.99( 99.90%)d 2.38( 0.07%) 0.0000 0.0151 -0.0075 -0.0021 -0.0000 -0.3261 -0.0058 0.0013 0.0010 0.9295 0.0256 0.0062 -0.0011 -0.1668 -0.0090 -0.0044 0.0006 -0.0110 0.0030 -0.0065 0.0005 0.0209 -0.0021 0.0016 -0.0007 -0.0081 0.0014 25. (1.97981) LP ( 1) O 10 s( 41.34%)p 1.42( 58.62%)d 0.00( 0.04%) 0.0001 0.6428 -0.0103 -0.0032 0.0000 0.3247 -0.0038 -0.0040 0.0011 0.1099 0.0047 0.0029 0.0010 0.6844 0.0107 0.0079 0.0006 -0.0022 -0.0001 -0.0142 0.0010 -0.0069 0.0016 -0.0065 0.0009 -0.0112 0.0023 26. (1.95186) LP ( 2) O 10 s( 8.43%)p10.86( 91.53%)d 0.01( 0.05%) 0.0001 0.2902 -0.0059 -0.0022 0.0000 0.7289 0.0160 -0.0060 -0.0003 0.0078 0.0009 0.0031 0.0010 -0.6192 -0.0159 -0.0032 0.0018 -0.0045 0.0010 0.0008 0.0002 0.0062 -0.0022 -0.0123 0.0012 0.0161 -0.0021 27. (0.00309) RY*( 1) C 1 s( 42.77%)p 0.68( 29.19%)d 0.66( 28.04%) -0.0000 0.0170 0.6453 0.1019 -0.0251 -0.0055 -0.0590 0.0178 0.1041 -0.0112 -0.1039 0.0819 0.0651 -0.0648 -0.4335 0.0944 0.2331 -0.2238 0.0881 -0.0771 0.0446 0.0179 0.0300 -0.3069 0.1109 0.3172 -0.0790 28. (0.00191) RY*( 2) C 1 s( 1.09%)p28.74( 31.26%)d62.19( 67.65%) -0.0000 -0.0059 0.1039 -0.0034 -0.0064 0.0245 0.2391 0.2563 -0.0642 0.0208 0.2473 -0.0760 -0.1333 -0.0002 0.2761 0.1366 0.0709 -0.4805 0.1661 0.4385 -0.1158 -0.1764 -0.2208 0.2240 -0.0483 0.2741 0.0696 29. (0.00173) RY*( 3) C 1 s( 8.13%)p 6.18( 50.21%)d 5.13( 41.67%) 0.0000 -0.0125 0.1346 0.2497 0.0247 0.0304 0.2495 -0.1009 -0.0512 0.0037 0.1761 0.0988 0.0754 0.0009 0.5873 -0.1699 0.0764 0.0866 -0.1061 -0.0416 -0.1555 0.2438 0.1355 -0.5128 0.1194 0.0924 0.0914 30. (0.00122) RY*( 4) C 1 s( 0.14%)p99.99( 81.32%)d99.99( 18.55%) -0.0000 -0.0017 0.0236 0.0277 0.0054 -0.0125 0.2764 -0.0941 0.1159 0.0277 -0.7785 0.0232 -0.2463 -0.0074 0.2116 0.0094 0.0374 0.1236 0.1235 0.0452 0.0080 -0.3401 -0.0807 -0.0971 -0.1243 0.0605 0.0460 31. (0.00112) RY*( 5) C 1 s( 3.72%)p12.55( 46.68%)d13.33( 49.60%) -0.0000 -0.0044 0.1654 -0.0967 0.0219 -0.0192 -0.4831 -0.1504 0.1238 -0.0116 0.0177 -0.1498 0.0523 -0.0347 0.3580 -0.1873 0.0708 -0.3807 0.0274 -0.4019 0.0080 -0.3395 -0.0077 0.0435 -0.0477 -0.1489 0.2170 32. (0.00051) RY*( 6) C 1 s( 16.09%)p 2.84( 45.75%)d 2.37( 38.16%) -0.0000 -0.0031 0.1926 0.3515 -0.0150 -0.0080 0.4357 -0.0319 -0.4099 -0.0032 0.1698 -0.0320 -0.1430 -0.0096 -0.1566 0.0333 0.1503 0.0120 0.0154 -0.3538 0.0309 -0.2426 0.0193 0.1940 -0.0271 -0.3832 0.1033 33. (0.00026) RY*( 7) C 1 s( 29.05%)p 2.02( 58.79%)d 0.42( 12.16%) 0.0000 0.0028 0.1117 0.5272 0.0114 0.0058 -0.5258 -0.0764 -0.3112 0.0042 -0.1229 0.0763 -0.1274 0.0023 0.1968 0.3644 -0.0083 0.1572 -0.0461 0.1763 0.0294 0.0826 0.0518 0.1879 -0.0746 0.0915 -0.0635 34. (0.00013) RY*( 8) C 1 s( 11.90%)p 6.46( 76.88%)d 0.94( 11.22%) -0.0000 0.0087 -0.2041 0.2774 0.0198 0.0006 -0.2030 0.3881 -0.0866 -0.0015 -0.0458 0.4998 -0.1210 0.0026 -0.1487 -0.5297 -0.0104 -0.0966 0.2255 0.0589 -0.1020 -0.1042 -0.0654 -0.1082 0.0645 -0.0643 0.0549 35. (0.00013) RY*( 9) C 1 s( 2.50%)p32.66( 81.79%)d 6.27( 15.70%) 0.0000 -0.0004 0.1439 0.0505 0.0423 0.0003 0.0799 -0.6641 0.2139 0.0013 0.2291 0.3940 -0.1066 0.0026 -0.0919 -0.1637 -0.2654 -0.0253 0.0485 0.2622 0.0647 -0.1377 0.1206 0.1517 -0.1456 0.0212 0.0541 36. (0.00005) RY*(10) C 1 s( 30.53%)p 0.79( 24.10%)d 1.49( 45.37%) 37. (0.00003) RY*(11) C 1 s( 1.53%)p40.36( 61.62%)d24.14( 36.86%) 38. (0.00000) RY*(12) C 1 s( 2.08%)p37.61( 78.26%)d 9.45( 19.66%) 39. (0.00000) RY*(13) C 1 s( 99.42%)p 0.00( 0.43%)d 0.00( 0.14%) 40. (0.00000) RY*(14) C 1 s( 7.95%)p 2.79( 22.20%)d 8.79( 69.85%) 41. (0.00000) RY*(15) C 1 s( 1.15%)p68.90( 79.29%)d17.00( 19.56%) 42. (0.00000) RY*(16) C 1 s( 1.34%)p 8.47( 11.35%)d65.19( 87.31%) 43. (0.00000) RY*(17) C 1 s( 2.24%)p11.71( 26.27%)d31.88( 71.49%) 44. (0.00000) RY*(18) C 1 s( 3.40%)p 2.09( 7.12%)d26.30( 89.48%) 45. (0.00001) RY*(19) C 1 s( 19.12%)p 2.90( 55.50%)d 1.33( 25.38%) 46. (0.00000) RY*(20) C 1 s( 1.18%)p 5.76( 6.78%)d78.22( 92.04%) 47. (0.00001) RY*(21) C 1 s( 13.45%)p 1.67( 22.40%)d 4.77( 64.16%) 48. (0.00000) RY*(22) C 1 s( 0.83%)p 4.46( 3.71%)d99.99( 95.46%) 49. (0.00330) RY*( 1) O 2 s( 45.89%)p 1.05( 48.30%)d 0.13( 5.81%) -0.0000 0.0018 0.6771 -0.0219 -0.0017 0.0113 0.4290 -0.0634 -0.0174 0.0058 0.3559 0.0186 -0.0081 0.0293 -0.3582 0.1915 -0.0401 -0.0872 -0.0300 0.0512 -0.0191 0.0186 -0.0191 -0.0631 -0.0228 0.2030 0.0133 50. (0.00230) RY*( 2) O 2 s( 0.85%)p99.99( 93.11%)d 7.09( 6.04%) -0.0000 -0.0013 0.0817 -0.0429 -0.0019 -0.0020 0.4947 -0.0526 0.0065 0.0209 -0.8228 0.0630 -0.0148 -0.0014 -0.0394 -0.0157 -0.0087 0.0445 0.0199 -0.0757 -0.0173 0.1794 0.0182 -0.1342 -0.0317 0.0204 0.0008 51. (0.00118) RY*( 3) O 2 s( 43.35%)p 1.15( 50.04%)d 0.15( 6.61%) 0.0000 0.0051 0.6382 0.1616 -0.0015 -0.0234 -0.6117 0.0492 -0.0758 0.0067 -0.3343 -0.0345 -0.0316 0.0209 0.0315 -0.0302 -0.0347 0.1403 -0.0298 0.0365 0.0014 0.0515 -0.0108 0.1879 -0.0570 -0.0529 -0.0089 52. (0.00021) RY*( 4) O 2 s( 6.34%)p13.79( 87.44%)d 0.98( 6.22%) -0.0000 0.0043 0.2149 0.1311 0.0045 0.0220 0.2175 0.0151 -0.0390 0.0114 0.1657 0.4798 0.0044 0.0179 0.7487 0.0776 0.0109 0.0866 0.0250 -0.0677 -0.0519 0.0641 -0.0119 -0.0055 -0.0045 -0.2059 0.0099 53. (0.00009) RY*( 5) O 2 s( 7.64%)p 8.70( 66.49%)d 3.38( 25.87%) 54. (0.00006) RY*( 6) O 2 s( 16.80%)p 3.34( 56.15%)d 1.61( 27.04%) 55. (0.00004) RY*( 7) O 2 s( 34.36%)p 1.25( 43.10%)d 0.66( 22.54%) 56. (0.00004) RY*( 8) O 2 s( 0.56%)p24.27( 13.67%)d99.99( 85.76%) 57. (0.00001) RY*( 9) O 2 s( 0.56%)p99.99( 94.11%)d 9.57( 5.33%) 58. (0.00000) RY*(10) O 2 s( 99.71%)p 0.00( 0.16%)d 0.00( 0.13%) 59. (0.00000) RY*(11) O 2 s( 3.98%)p23.38( 92.97%)d 0.77( 3.06%) 60. (0.00000) RY*(12) O 2 s( 0.33%)p99.99( 91.40%)d25.12( 8.27%) 61. (0.00000) RY*(13) O 2 s( 0.40%)p99.99( 98.52%)d 2.72( 1.08%) 62. (0.00000) RY*(14) O 2 s( 0.17%)p 5.17( 0.88%)d99.99( 98.95%) 63. (0.00001) RY*(15) O 2 s( 22.57%)p 0.86( 19.38%)d 2.57( 58.06%) 64. (0.00000) RY*(16) O 2 s( 0.20%)p 6.90( 1.37%)d99.99( 98.43%) 65. (0.00000) RY*(17) O 2 s( 10.62%)p 0.99( 10.54%)d 7.43( 78.84%) 66. (0.00000) RY*(18) O 2 s( 0.28%)p 1.62( 0.45%)d99.99( 99.27%) 67. (0.00001) RY*(19) O 2 s( 4.52%)p 4.17( 18.86%)d16.93( 76.61%) 68. (0.00000) RY*(20) O 2 s( 0.63%)p 0.70( 0.44%)d99.99( 98.93%) 69. (0.00000) RY*(21) O 2 s( 0.02%)p99.99( 12.09%)d99.99( 87.88%) 70. (0.00000) RY*(22) O 2 s( 0.07%)p12.70( 0.92%)d99.99( 99.00%) 71. (0.00169) RY*( 1) H 3 s( 66.83%)p 0.50( 33.17%) -0.0137 0.8173 -0.0102 0.2444 0.3839 0.3530 72. (0.00132) RY*( 2) H 3 s( 4.95%)p19.20( 95.05%) -0.0032 0.1509 0.1634 0.3974 -0.8403 0.2939 73. (0.00054) RY*( 3) H 3 s( 23.89%)p 3.19( 76.11%) -0.0119 0.4710 -0.1300 0.0006 -0.2343 -0.8404 74. (0.00014) RY*( 4) H 3 s( 21.81%)p 3.58( 78.19%) 0.0357 0.2880 0.3659 -0.8411 -0.2176 0.1644 75. (0.00006) RY*( 5) H 3 s( 82.70%)p 0.21( 17.30%) 76. (0.00307) RY*( 1) C 4 s( 14.61%)p 5.67( 82.90%)d 0.17( 2.49%) -0.0000 0.0004 0.3765 -0.0659 -0.0009 -0.0161 -0.5618 0.0117 0.0550 -0.0048 -0.2930 0.0045 0.0189 0.0149 -0.6413 -0.1094 -0.0143 -0.0235 -0.0649 -0.0079 -0.1077 -0.0043 -0.0424 -0.0188 -0.0565 0.0387 0.0405 77. (0.00083) RY*( 2) C 4 s( 1.88%)p44.11( 82.99%)d 8.04( 15.13%) -0.0000 0.0006 0.0334 0.1330 0.0008 0.0064 -0.3089 0.0116 -0.0222 -0.0202 0.8289 0.1616 0.0902 0.0031 -0.0860 -0.0578 -0.0356 0.2561 -0.0086 0.0331 0.0104 -0.1852 -0.0364 -0.2137 -0.0004 0.0545 0.0129 78. (0.00057) RY*( 3) C 4 s( 70.33%)p 0.38( 27.05%)d 0.04( 2.61%) -0.0000 0.0002 0.2740 0.7926 -0.0071 -0.0085 -0.0432 0.2008 0.3051 -0.0001 -0.1273 0.0298 0.0707 0.0044 0.2300 -0.1152 -0.2167 -0.0067 -0.0106 -0.0946 0.0258 -0.0101 0.0346 0.0891 -0.0174 -0.0322 0.0759 79. (0.00034) RY*( 4) C 4 s( 21.81%)p 2.90( 63.34%)d 0.68( 14.85%) 0.0000 0.0049 -0.2459 0.3967 0.0172 0.0159 0.4430 0.1247 -0.1994 0.0059 0.0562 0.0694 -0.1054 -0.0082 -0.5918 0.1101 -0.0043 0.0016 -0.0486 0.0718 -0.1548 0.0868 -0.1009 0.0377 -0.0359 0.2653 -0.1619 80. (0.00015) RY*( 5) C 4 s( 1.46%)p27.87( 40.82%)d39.40( 57.72%) -0.0000 0.0009 -0.0654 0.0969 0.0314 -0.0252 -0.3513 0.0469 -0.0875 -0.0166 -0.1694 0.1429 -0.0647 -0.0075 0.2802 0.3770 -0.0014 0.0544 0.1273 0.5968 -0.1256 0.1213 -0.0935 -0.0867 0.0095 0.3445 -0.1907 81. (0.00016) RY*( 6) C 4 s( 0.07%)p99.99( 22.54%)d99.99( 77.40%) -0.0000 0.0011 -0.0105 0.0221 0.0072 -0.0160 -0.1929 0.1864 -0.0499 0.0173 0.2480 -0.2786 -0.0651 -0.0039 0.0319 0.0718 0.0293 -0.2305 -0.2715 -0.1153 0.0139 0.7477 -0.0317 0.0469 0.2574 -0.0653 -0.0300 82. (0.00003) RY*( 7) C 4 s( 1.30%)p53.75( 69.79%)d22.26( 28.91%) 83. (0.00001) RY*( 8) C 4 s( 1.65%)p50.55( 83.46%)d 9.02( 14.89%) 84. (0.00000) RY*( 9) C 4 s( 0.45%)p99.99( 98.36%)d 2.65( 1.19%) 85. (0.00000) RY*(10) C 4 s( 99.48%)p 0.00( 0.39%)d 0.00( 0.12%) 86. (0.00000) RY*(11) C 4 s( 0.43%)p99.99( 68.02%)d73.49( 31.55%) 87. (0.00000) RY*(12) C 4 s( 7.65%)p12.05( 92.15%)d 0.03( 0.21%) 88. (0.00001) RY*(13) C 4 s( 0.07%)p99.99( 16.07%)d99.99( 83.86%) 89. (0.00000) RY*(14) C 4 s( 0.19%)p19.47( 3.61%)d99.99( 96.20%) 90. (0.00000) RY*(15) C 4 s( 7.08%)p12.51( 88.50%)d 0.63( 4.43%) 91. (0.00000) RY*(16) C 4 s( 0.88%)p 9.86( 8.64%)d99.99( 90.48%) 92. (0.00000) RY*(17) C 4 s( 67.93%)p 0.36( 24.17%)d 0.12( 7.90%) 93. (0.00000) RY*(18) C 4 s( 0.06%)p32.83( 1.90%)d99.99( 98.04%) 94. (0.00001) RY*(19) C 4 s( 0.13%)p57.94( 7.66%)d99.99( 92.20%) 95. (0.00000) RY*(20) C 4 s( 0.04%)p47.32( 1.93%)d99.99( 98.03%) 96. (0.00001) RY*(21) C 4 s( 2.15%)p 6.05( 13.02%)d39.45( 84.83%) 97. (0.00000) RY*(22) C 4 s( 0.28%)p11.28( 3.14%)d99.99( 96.59%) 98. (0.00129) RY*( 1) H 5 s( 99.21%)p 0.01( 0.79%) -0.0029 0.9961 0.0015 -0.0574 -0.0529 0.0421 99. (0.00016) RY*( 2) H 5 s( 60.02%)p 0.67( 39.98%) 0.0008 -0.0334 0.7740 -0.6008 0.1474 0.1307 100. (0.00011) RY*( 3) H 5 s( 0.25%)p99.99( 99.75%) 0.0007 0.0311 0.0397 0.3555 0.6965 0.6212 101. (0.00008) RY*( 4) H 5 s( 34.54%)p 1.90( 65.46%) 102. (0.00005) RY*( 5) H 5 s( 6.00%)p15.67( 94.00%) 103. (0.00065) RY*( 1) H 6 s( 94.95%)p 0.05( 5.05%) -0.0032 0.9743 0.0102 -0.2048 -0.0883 -0.0284 104. (0.00015) RY*( 2) H 6 s( 49.99%)p 1.00( 50.01%) 0.0010 -0.0817 0.7023 -0.3929 -0.0957 0.5801 105. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0001 0.0003 0.0026 0.3828 -0.9179 0.1048 106. (0.00006) RY*( 4) H 6 s( 49.68%)p 1.01( 50.32%) 107. (0.00001) RY*( 5) H 6 s( 5.41%)p17.48( 94.59%) 108. (0.00125) RY*( 1) H 7 s( 99.16%)p 0.01( 0.84%) -0.0029 0.9958 0.0012 -0.0839 0.0092 0.0359 109. (0.00016) RY*( 2) H 7 s( 59.51%)p 0.68( 40.49%) 0.0013 -0.0319 0.7708 -0.3343 -0.5012 0.2047 110. (0.00011) RY*( 3) H 7 s( 0.70%)p99.99( 99.30%) 0.0011 0.0363 0.0752 0.7172 -0.0847 0.6867 111. (0.00008) RY*( 4) H 7 s( 30.16%)p 2.32( 69.84%) 112. (0.00005) RY*( 5) H 7 s( 10.50%)p 8.53( 89.50%) 113. (0.00172) RY*( 1) H 8 s( 98.64%)p 0.01( 1.36%) -0.0049 0.9931 0.0020 0.0977 0.0639 -0.0014 114. (0.00018) RY*( 2) H 8 s( 44.47%)p 1.25( 55.53%) -0.0052 -0.0651 0.6637 0.4608 0.2749 -0.5170 115. (0.00009) RY*( 3) H 8 s( 14.59%)p 5.85( 85.41%) 116. (0.00006) RY*( 4) H 8 s( 33.89%)p 1.95( 66.11%) 117. (0.00003) RY*( 5) H 8 s( 8.45%)p10.84( 91.55%) 118. (0.00149) RY*( 1) H 9 s( 98.60%)p 0.01( 1.40%) 0.0050 0.9930 -0.0044 -0.1119 -0.0210 0.0315 119. (0.00020) RY*( 2) H 9 s( 52.21%)p 0.92( 47.79%) -0.0043 0.0764 0.7185 0.5324 -0.0350 -0.4396 120. (0.00009) RY*( 3) H 9 s( 23.21%)p 3.31( 76.79%) 121. (0.00006) RY*( 4) H 9 s( 14.74%)p 5.79( 85.26%) 122. (0.00003) RY*( 5) H 9 s( 11.28%)p 7.87( 88.72%) 123. (0.00276) RY*( 1) O 10 s( 20.70%)p 3.52( 72.86%)d 0.31( 6.44%) 0.0000 0.0044 0.4473 0.0832 0.0000 0.0051 -0.1614 0.0543 -0.0299 -0.0203 -0.6739 -0.1104 -0.0116 0.0094 -0.4706 0.0959 -0.0320 0.0042 -0.0139 -0.1066 -0.0047 0.0533 -0.0004 -0.1847 -0.0276 -0.1208 -0.0222 124. (0.00140) RY*( 2) O 10 s( 2.70%)p31.64( 85.35%)d 4.43( 11.95%) 0.0000 0.0024 0.0063 0.1641 0.0016 0.0107 -0.4921 0.2408 -0.0135 -0.0075 -0.2983 -0.0387 -0.0263 -0.0138 0.6702 -0.1083 0.0265 0.0980 0.0216 0.0741 0.0016 -0.1803 -0.0193 -0.2365 -0.0118 0.1208 0.0200 125. (0.00127) RY*( 3) O 10 s( 47.94%)p 1.02( 49.03%)d 0.06( 3.04%) -0.0000 -0.0048 0.6858 -0.0949 0.0039 0.0110 -0.4055 -0.1206 -0.0513 0.0120 0.5358 0.1251 0.0591 0.0003 -0.0222 0.0241 -0.0327 0.0754 0.0029 -0.0806 0.0359 -0.0062 0.0109 -0.0354 -0.0383 0.1148 -0.0289 126. (0.00035) RY*( 4) O 10 s( 25.02%)p 2.81( 70.20%)d 0.19( 4.78%) 0.0000 -0.0039 0.4975 -0.0516 0.0058 0.0139 0.6268 0.2032 -0.0495 -0.0235 -0.0849 -0.2705 0.0641 0.0107 0.4072 0.1187 -0.0118 0.0688 -0.0326 -0.0038 -0.0063 0.0509 -0.0410 0.1642 -0.0357 0.0956 -0.0175 127. (0.00013) RY*( 5) O 10 s( 48.67%)p 0.14( 6.70%)d 0.92( 44.63%) -0.0000 -0.0022 0.0287 0.6970 0.0048 0.0098 0.0064 -0.1373 -0.0902 0.0137 0.1065 -0.1084 0.0032 -0.0119 0.0376 -0.1221 0.0102 0.2787 -0.0704 -0.2837 0.0295 -0.1158 0.0703 0.2809 -0.0546 -0.4205 0.0725 128. (0.00011) RY*( 6) O 10 s( 0.69%)p99.99( 71.50%)d40.15( 27.80%) 0.0000 -0.0116 0.0417 0.0684 -0.0192 0.0046 0.0160 -0.4620 0.1575 -0.0082 0.0044 -0.0703 -0.0978 -0.0081 0.1982 0.6469 0.0641 -0.2661 -0.0084 0.1818 0.0002 -0.2149 0.0795 -0.2034 0.0389 -0.2688 0.0805 129. (0.00006) RY*( 7) O 10 s( 4.20%)p16.65( 69.90%)d 6.17( 25.90%) 130. (0.00004) RY*( 8) O 10 s( 26.88%)p 0.74( 19.94%)d 1.98( 53.18%) 131. (0.00002) RY*( 9) O 10 s( 0.30%)p99.99( 33.99%)d99.99( 65.71%) 132. (0.00000) RY*(10) O 10 s( 0.28%)p99.99( 93.96%)d20.42( 5.76%) 133. (0.00000) RY*(11) O 10 s( 99.88%)p 0.00( 0.02%)d 0.00( 0.10%) 134. (0.00000) RY*(12) O 10 s( 0.19%)p99.99( 97.32%)d12.77( 2.48%) 135. (0.00001) RY*(13) O 10 s( 0.38%)p99.99( 94.59%)d13.29( 5.03%) 136. (0.00000) RY*(14) O 10 s( 0.02%)p18.85( 0.43%)d99.99( 99.55%) 137. (0.00000) RY*(15) O 10 s( 1.51%)p 2.55( 3.85%)d62.70( 94.64%) 138. (0.00000) RY*(16) O 10 s( 0.10%)p12.15( 1.20%)d99.99( 98.71%) 139. (0.00001) RY*(17) O 10 s( 0.60%)p26.26( 15.78%)d99.99( 83.62%) 140. (0.00000) RY*(18) O 10 s( 0.08%)p16.35( 1.29%)d99.99( 98.63%) 141. (0.00000) RY*(19) O 10 s( 0.85%)p99.99( 96.82%)d 2.76( 2.34%) 142. (0.00000) RY*(20) O 10 s( 0.20%)p 9.43( 1.92%)d99.99( 97.87%) 143. (0.00000) RY*(21) O 10 s( 18.40%)p 0.70( 12.86%)d 3.74( 68.74%) 144. (0.00000) RY*(22) O 10 s( 0.36%)p 2.10( 0.76%)d99.99( 98.87%) 145. (0.00295) RY*( 1) C 11 s( 37.21%)p 1.22( 45.48%)d 0.47( 17.31%) -0.0000 0.0195 0.6089 -0.0157 -0.0272 0.0532 0.4721 -0.1809 -0.1313 -0.0233 -0.1854 0.1942 0.0800 0.0335 0.2927 -0.0765 -0.0862 -0.0254 0.0037 0.0790 -0.0507 0.0532 -0.0061 0.3610 -0.1219 0.1062 -0.0658 146. (0.00206) RY*( 2) C 11 s( 0.74%)p69.50( 51.25%)d65.11( 48.01%) 0.0000 -0.0006 0.0850 -0.0052 -0.0112 -0.0084 -0.2594 -0.0847 -0.0509 0.0474 0.4728 0.3989 -0.1602 -0.0097 -0.1500 -0.0425 -0.0202 -0.4996 0.2075 0.1474 0.0069 -0.2834 0.1153 0.2591 -0.0089 0.0644 -0.0269 147. (0.00166) RY*( 3) C 11 s( 4.07%)p13.47( 54.89%)d10.08( 41.04%) 0.0000 0.0007 0.0523 0.1948 0.0073 -0.0116 0.3461 0.1998 0.1064 0.0052 0.0122 -0.0029 -0.0191 0.0285 -0.5503 0.0195 -0.2704 0.1535 -0.0906 0.1378 0.1656 -0.2420 0.1733 -0.1026 -0.1332 0.4430 0.1382 148. (0.00121) RY*( 4) C 11 s( 4.04%)p11.30( 45.58%)d12.49( 50.38%) 0.0000 -0.0044 0.1960 0.0435 0.0041 0.0257 -0.5496 0.1497 -0.1565 -0.0027 0.0292 -0.0813 0.0740 0.0058 0.2878 0.0537 -0.0870 0.4901 -0.0397 -0.0143 0.1215 -0.3236 0.0461 0.2355 0.0044 0.2851 0.0590 149. (0.00096) RY*( 5) C 11 s( 9.43%)p 3.83( 36.12%)d 5.77( 54.44%) 0.0000 -0.0054 0.2968 -0.0768 0.0183 0.0281 -0.2643 0.0513 -0.0691 -0.0051 -0.0876 -0.0638 0.0085 0.0218 -0.4853 0.1879 0.0004 -0.0113 0.1106 -0.2123 0.1142 0.5780 0.0176 0.2573 0.2226 0.1086 -0.1092 150. (0.00055) RY*( 6) C 11 s( 27.06%)p 2.21( 59.72%)d 0.49( 13.23%) 0.0000 -0.0044 0.2282 0.4673 -0.0100 0.0051 0.1097 -0.1433 -0.1569 0.0011 0.5259 -0.2419 -0.4381 0.0002 0.0794 -0.0658 -0.0484 0.1930 -0.0018 -0.1349 0.0153 0.1717 -0.0561 -0.1696 0.0320 -0.1176 -0.0188 151. (0.00017) RY*( 7) C 11 s( 4.18%)p 8.65( 36.15%)d14.27( 59.67%) -0.0000 0.0085 0.1641 0.1103 0.0514 0.0221 0.0957 0.3491 0.3055 -0.0038 -0.1692 0.0825 -0.1508 -0.0023 -0.0272 -0.1997 0.1944 0.0041 0.2966 -0.5183 0.2422 -0.2870 -0.0252 0.1119 0.0361 -0.2827 0.0682 152. (0.00017) RY*( 8) C 11 s( 33.90%)p 1.84( 62.26%)d 0.11( 3.84%) -0.0000 0.0051 -0.2218 0.5380 -0.0195 -0.0039 -0.1403 0.0099 -0.3073 0.0030 -0.4594 0.4842 -0.2018 -0.0016 0.0454 0.0391 -0.1362 -0.0214 0.0283 -0.0120 0.0363 0.1068 0.0088 -0.0877 -0.0367 0.0127 -0.1224 153. (0.00008) RY*( 9) C 11 s( 4.57%)p 7.84( 35.88%)d13.02( 59.54%) 154. (0.00008) RY*(10) C 11 s( 8.42%)p 7.01( 59.04%)d 3.86( 32.54%) 155. (0.00000) RY*(11) C 11 s( 1.88%)p47.92( 90.16%)d 4.23( 7.96%) 156. (0.00000) RY*(12) C 11 s( 0.08%)p99.99( 89.10%)d99.99( 10.82%) 157. (0.00000) RY*(13) C 11 s( 21.24%)p 1.47( 31.33%)d 2.23( 47.43%) 158. (0.00000) RY*(14) C 11 s( 4.39%)p 1.72( 7.54%)d20.07( 88.07%) 159. (0.00001) RY*(15) C 11 s( 17.62%)p 2.73( 48.05%)d 1.95( 34.33%) 160. (0.00000) RY*(16) C 11 s( 0.22%)p25.44( 5.63%)d99.99( 94.15%) 161. (0.00000) RY*(17) C 11 s( 11.85%)p 4.94( 58.55%)d 2.50( 29.60%) 162. (0.00000) RY*(18) C 11 s( 6.16%)p 3.54( 21.84%)d11.69( 72.00%) 163. (0.00000) RY*(19) C 11 s( 99.28%)p 0.01( 0.54%)d 0.00( 0.18%) 164. (0.00000) RY*(20) C 11 s( 1.18%)p 8.34( 9.87%)d75.15( 88.95%) 165. (0.00000) RY*(21) C 11 s( 1.63%)p27.71( 45.04%)d32.82( 53.34%) 166. (0.00000) RY*(22) C 11 s( 0.46%)p14.92( 6.89%)d99.99( 92.65%) 167. (0.00330) RY*( 1) C 12 s( 17.31%)p 4.65( 80.50%)d 0.13( 2.19%) 0.0000 0.0004 0.4129 0.0508 0.0020 0.0164 -0.4875 0.1239 -0.0211 0.0164 0.6688 -0.0005 -0.0480 0.0099 -0.3066 0.0853 -0.0057 0.0025 -0.0797 -0.0067 -0.0067 -0.0063 -0.0513 -0.0098 -0.0991 -0.0109 -0.0528 168. (0.00085) RY*( 2) C 12 s( 0.01%)p99.99( 84.63%)d99.99( 15.35%) -0.0000 -0.0004 0.0104 0.0003 -0.0039 -0.0136 0.2961 -0.1859 0.0657 -0.0050 -0.1384 -0.0446 -0.0048 0.0195 -0.8262 0.0672 -0.1045 0.0640 0.0869 -0.1700 0.0247 -0.2237 -0.0840 0.0935 0.0462 -0.2105 -0.0101 169. (0.00067) RY*( 3) C 12 s( 4.32%)p19.86( 85.72%)d 2.31( 9.97%) -0.0000 -0.0003 -0.0771 0.1922 -0.0169 -0.0025 -0.6367 -0.2029 0.0436 -0.0225 -0.4150 -0.0946 0.2136 -0.0091 -0.2042 -0.3711 0.0435 -0.0700 -0.0092 -0.0825 0.1369 0.1566 -0.0487 -0.1636 0.0753 0.0985 -0.0109 170. (0.00042) RY*( 4) C 12 s( 65.30%)p 0.37( 24.23%)d 0.16( 10.47%) 0.0000 0.0006 -0.1366 0.7964 0.0033 0.0024 0.1443 0.1187 0.2205 0.0075 0.1031 -0.1656 0.2723 -0.0042 -0.0091 0.1663 0.1368 0.2423 -0.1142 0.1542 -0.0665 0.0275 0.0503 -0.0165 0.0144 -0.0181 0.0243 171. (0.00032) RY*( 5) C 12 s( 3.25%)p20.99( 68.24%)d 8.77( 28.51%) 0.0000 0.0008 0.1395 0.1103 -0.0299 -0.0121 -0.0594 -0.7226 0.0533 0.0010 0.1231 0.1052 0.1774 0.0087 0.2787 0.1172 0.0672 0.0237 0.1721 -0.1968 0.0423 -0.0321 -0.0273 0.4095 -0.1169 -0.1710 -0.0443 172. (0.00021) RY*( 6) C 12 s( 23.48%)p 2.21( 51.98%)d 1.05( 24.54%) 0.0000 0.0057 0.4130 0.2532 0.0072 0.0082 0.2672 -0.1405 -0.0928 0.0033 0.0403 -0.3647 -0.2538 0.0001 0.0133 -0.4646 -0.0699 -0.2937 0.2478 0.2239 -0.0361 0.0202 0.1506 0.0153 -0.0145 0.1280 0.0796 173. (0.00015) RY*( 7) C 12 s( 2.59%)p14.58( 37.72%)d23.07( 59.69%) -0.0000 -0.0007 0.0986 0.1265 0.0116 0.0025 -0.2162 0.2705 -0.0025 -0.0278 -0.3541 0.0645 0.0300 0.0049 -0.0271 0.3535 0.0192 -0.5095 0.1523 0.2261 -0.1643 -0.2164 -0.0101 0.3299 -0.2697 -0.0807 -0.0319 174. (0.00006) RY*( 8) C 12 s( 1.58%)p 3.23( 5.11%)d59.05( 93.31%) 175. (0.00004) RY*( 9) C 12 s( 21.15%)p 1.37( 28.87%)d 2.36( 49.98%) 176. (0.00000) RY*(10) C 12 s( 6.00%)p11.53( 69.16%)d 4.14( 24.84%) 177. (0.00000) RY*(11) C 12 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.05%) 178. (0.00000) RY*(12) C 12 s( 2.49%)p37.14( 92.39%)d 2.06( 5.13%) 179. (0.00001) RY*(13) C 12 s( 5.68%)p 4.98( 28.29%)d11.63( 66.03%) 180. (0.00000) RY*(14) C 12 s( 5.88%)p 1.50( 8.84%)d14.51( 85.29%) 181. (0.00000) RY*(15) C 12 s( 5.81%)p 2.84( 16.52%)d13.38( 77.68%) 182. (0.00001) RY*(16) C 12 s( 4.38%)p 1.55( 6.76%)d20.31( 88.86%) 183. (0.00000) RY*(17) C 12 s( 7.20%)p 2.27( 16.31%)d10.63( 76.49%) 184. (0.00001) RY*(18) C 12 s( 6.32%)p14.28( 90.24%)d 0.54( 3.44%) 185. (0.00000) RY*(19) C 12 s( 9.28%)p 9.01( 83.61%)d 0.77( 7.11%) 186. (0.00000) RY*(20) C 12 s( 0.92%)p 8.77( 8.06%)d99.06( 91.02%) 187. (0.00000) RY*(21) C 12 s( 6.79%)p 1.69( 11.47%)d12.04( 81.74%) 188. (0.00000) RY*(22) C 12 s( 0.37%)p 4.61( 1.71%)d99.99( 97.92%) 189. (0.00051) RY*( 1) H 13 s( 92.72%)p 0.08( 7.28%) -0.0036 0.9628 0.0114 -0.0034 -0.2678 0.0332 190. (0.00014) RY*( 2) H 13 s( 43.62%)p 1.29( 56.38%) 0.0012 -0.0907 0.6542 -0.4271 -0.3555 -0.5050 191. (0.00010) RY*( 3) H 13 s( 0.42%)p99.99( 99.58%) 192. (0.00006) RY*( 4) H 13 s( 57.14%)p 0.75( 42.86%) 193. (0.00001) RY*( 5) H 13 s( 6.13%)p15.32( 93.87%) 194. (0.00114) RY*( 1) H 14 s( 98.54%)p 0.01( 1.46%) -0.0031 0.9926 0.0004 -0.0227 -0.0924 -0.0748 195. (0.00015) RY*( 2) H 14 s( 56.25%)p 0.78( 43.75%) 0.0026 -0.0251 0.7496 -0.3997 -0.4225 0.3151 196. (0.00011) RY*( 3) H 14 s( 0.23%)p99.99( 99.77%) 0.0011 0.0480 0.0023 -0.7231 0.6891 0.0048 197. (0.00008) RY*( 4) H 14 s( 30.87%)p 2.24( 69.13%) 198. (0.00004) RY*( 5) H 14 s( 14.14%)p 6.07( 85.86%) 199. (0.00177) RY*( 1) H 15 s( 99.67%)p 0.00( 0.33%) -0.0032 0.9983 -0.0009 -0.0573 0.0049 0.0065 200. (0.00020) RY*( 2) H 15 s( 78.72%)p 0.27( 21.28%) 0.0021 0.0119 0.8872 0.1360 -0.3854 -0.2138 201. (0.00012) RY*( 3) H 15 s( 11.82%)p 7.46( 88.18%) 0.0022 -0.0076 0.3437 -0.0914 0.8995 -0.2539 202. (0.00010) RY*( 4) H 15 s( 4.99%)p19.03( 95.01%) 0.0018 0.0190 0.2226 0.4405 0.1988 0.8465 203. (0.00005) RY*( 5) H 15 s( 4.83%)p19.72( 95.17%) 204. (0.00137) RY*( 1) H 16 s( 97.76%)p 0.02( 2.24%) 0.0048 0.9887 -0.0040 -0.0793 -0.1229 -0.0313 205. (0.00015) RY*( 2) H 16 s( 42.03%)p 1.38( 57.97%) -0.0024 0.1061 0.6395 0.6336 0.4221 0.0096 206. (0.00009) RY*( 3) H 16 s( 31.18%)p 2.21( 68.82%) 207. (0.00006) RY*( 4) H 16 s( 19.06%)p 4.25( 80.94%) 208. (0.00003) RY*( 5) H 16 s( 10.00%)p 9.00( 90.00%) 209. (0.00131) RY*( 1) H 17 s( 98.07%)p 0.02( 1.93%) -0.0047 0.9903 0.0042 0.0710 0.1118 0.0417 210. (0.00016) RY*( 2) H 17 s( 46.52%)p 1.15( 53.48%) -0.0018 -0.0890 0.6762 0.2549 0.3911 0.5629 211. (0.00007) RY*( 3) H 17 s( 27.74%)p 2.61( 72.26%) 212. (0.00008) RY*( 4) H 17 s( 15.33%)p 5.52( 84.67%) 213. (0.00002) RY*( 5) H 17 s( 12.37%)p 7.08( 87.63%) 214. (0.00153) RY*( 1) H 18 s( 0.25%)p99.99( 99.75%) -0.0002 0.0417 -0.0283 -0.4795 0.0104 0.8760 215. (0.00104) RY*( 2) H 18 s( 31.56%)p 2.17( 68.44%) 0.0007 0.5368 0.1657 -0.6708 0.2858 -0.3908 216. (0.00045) RY*( 3) H 18 s( 77.93%)p 0.28( 22.07%) 0.0100 0.7411 -0.4795 0.2570 -0.3818 0.0944 217. (0.00024) RY*( 4) H 18 s( 84.62%)p 0.18( 15.38%) -0.0003 0.3365 0.8561 0.3023 -0.1741 0.1792 218. (0.00003) RY*( 5) H 18 s( 5.75%)p16.38( 94.25%) 219. (0.01641) BD*( 1) C 1 - O 2 ( 66.52%) 0.8156* C 1 s( 22.32%)p 3.47( 77.47%)d 0.01( 0.21%) 0.0000 0.4697 -0.0494 0.0115 -0.0004 -0.5248 0.0266 0.0022 -0.0011 -0.2954 0.0162 -0.0018 0.0009 -0.6403 0.0333 -0.0001 0.0044 0.0179 0.0000 0.0315 0.0086 0.0180 0.0054 0.0140 -0.0031 0.0090 0.0103 ( 33.48%) -0.5787* O 2 s( 29.33%)p 2.41( 70.61%)d 0.00( 0.06%) 0.0000 0.5405 -0.0330 -0.0005 0.0000 0.4665 -0.0175 -0.0040 0.0021 0.2702 -0.0079 -0.0056 0.0004 0.6441 -0.0102 -0.0090 -0.0013 0.0044 0.0010 0.0108 0.0043 0.0101 0.0020 0.0019 0.0001 0.0188 0.0011 220. (0.01048) BD*( 1) C 1 - C 4 ( 49.95%) 0.7067* C 1 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) -0.0001 -0.5505 0.0259 0.0063 0.0004 -0.7320 0.0043 0.0134 -0.0016 -0.2502 0.0022 0.0055 -0.0007 0.3110 0.0045 0.0008 0.0022 -0.0090 -0.0024 0.0197 -0.0003 0.0076 -0.0005 -0.0130 -0.0025 0.0084 0.0001 ( 50.05%) -0.7075* C 4 s( 29.06%)p 2.44( 70.83%)d 0.00( 0.11%) -0.0002 -0.5384 0.0273 -0.0013 0.0001 0.7373 -0.0155 0.0121 -0.0029 0.2511 -0.0056 0.0038 -0.0010 -0.3180 0.0066 -0.0072 0.0008 -0.0154 0.0025 0.0178 -0.0018 0.0058 -0.0002 -0.0195 0.0028 0.0090 -0.0001 221. (0.03002) BD*( 1) C 1 - H 8 ( 42.05%) 0.6485* C 1 s( 23.83%)p 3.19( 76.07%)d 0.00( 0.11%) -0.0000 -0.4874 -0.0262 0.0019 -0.0002 0.4197 0.0056 -0.0020 -0.0006 -0.6529 -0.0136 -0.0045 -0.0022 -0.3974 -0.0038 -0.0022 -0.0004 0.0190 0.0023 0.0145 -0.0006 -0.0161 -0.0036 0.0134 -0.0004 0.0069 0.0005 ( 57.95%) -0.7612* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0048 0.0003 -0.0089 0.0122 0.0095 222. (0.03026) BD*( 1) C 1 - H 9 ( 41.94%) 0.6476* C 1 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.11%) 0.0000 -0.4878 -0.0270 -0.0009 -0.0005 -0.0996 -0.0049 -0.0019 -0.0020 0.6494 0.0125 0.0053 0.0007 -0.5729 -0.0090 -0.0055 -0.0005 0.0101 -0.0014 -0.0015 -0.0029 0.0276 0.0024 0.0137 0.0022 -0.0042 -0.0005 ( 58.06%) -0.7619* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0044 0.0002 0.0008 -0.0128 0.0129 223. (0.02627) BD*( 1) O 2 - H 3 ( 24.66%) 0.4965* O 2 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.09%) -0.0002 0.4842 -0.0117 0.0036 -0.0002 -0.7957 0.0306 -0.0012 0.0006 -0.2384 0.0100 -0.0042 -0.0005 0.2707 0.0101 -0.0043 -0.0033 0.0085 0.0004 -0.0228 -0.0029 -0.0048 -0.0014 0.0165 0.0015 0.0010 -0.0027 ( 75.34%) -0.8680* H 3 s( 99.82%)p 0.00( 0.18%) 0.9991 0.0060 -0.0010 0.0386 0.0106 -0.0135 224. (0.00941) BD*( 1) C 4 - H 5 ( 39.97%) 0.6322* C 4 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.09%) -0.0000 -0.4879 -0.0089 -0.0008 -0.0001 0.1126 0.0124 0.0004 -0.0002 -0.6464 -0.0058 0.0027 -0.0014 0.5746 0.0008 -0.0009 0.0002 0.0054 0.0008 -0.0053 -0.0010 0.0263 0.0002 0.0123 0.0023 -0.0020 -0.0025 ( 60.03%) -0.7748* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0000 -0.0008 0.0116 -0.0113 225. (0.00417) BD*( 1) C 4 - H 6 ( 40.36%) 0.6353* C 4 s( 23.37%)p 3.28( 76.54%)d 0.00( 0.10%) 0.0001 -0.4833 -0.0075 0.0010 -0.0000 -0.5266 0.0077 0.0043 0.0000 -0.2914 0.0015 0.0023 -0.0001 -0.6348 -0.0113 0.0027 -0.0007 -0.0104 0.0003 -0.0211 -0.0029 -0.0131 -0.0007 -0.0067 0.0007 -0.0132 0.0013 ( 59.64%) -0.7723* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0000 -0.0001 0.0114 0.0059 0.0104 226. (0.00939) BD*( 1) C 4 - H 7 ( 39.88%) 0.6315* C 4 s( 23.83%)p 3.19( 76.08%)d 0.00( 0.09%) -0.0000 -0.4881 -0.0086 -0.0003 -0.0000 -0.4048 0.0050 0.0031 -0.0012 0.6577 0.0125 -0.0021 0.0009 0.4052 -0.0014 -0.0006 -0.0002 0.0167 0.0021 0.0111 -0.0006 -0.0183 -0.0014 0.0095 0.0014 0.0082 -0.0021 ( 60.12%) -0.7753* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0001 0.0082 -0.0114 -0.0082 227. (0.01976) BD*( 1) O 10 - C 11 ( 32.21%) 0.5675* O 10 s( 29.38%)p 2.40( 70.56%)d 0.00( 0.06%) 0.0000 -0.5414 -0.0253 0.0011 0.0001 0.5194 -0.0097 -0.0078 -0.0010 -0.5586 0.0134 0.0077 -0.0023 0.3512 -0.0051 -0.0063 -0.0006 0.0113 0.0035 -0.0171 -0.0005 0.0089 0.0020 -0.0074 0.0005 0.0036 0.0004 ( 67.79%) -0.8234* C 11 s( 21.13%)p 3.72( 78.64%)d 0.01( 0.23%) -0.0001 -0.4567 0.0518 -0.0082 0.0007 -0.5044 0.0252 -0.0001 0.0035 0.6408 -0.0355 0.0004 -0.0007 -0.3450 0.0194 0.0003 0.0027 0.0304 0.0087 -0.0156 -0.0070 0.0214 0.0055 0.0141 -0.0066 0.0159 -0.0013 228. (0.00515) BD*( 1) O 10 - H 18 ( 26.19%) 0.5118* O 10 s( 20.91%)p 3.78( 79.01%)d 0.00( 0.08%) -0.0001 0.4571 -0.0041 0.0097 0.0000 -0.3035 -0.0085 0.0016 0.0025 -0.8204 0.0332 -0.0090 -0.0011 -0.1536 -0.0062 -0.0010 0.0015 0.0184 0.0040 0.0114 -0.0021 0.0116 0.0023 -0.0088 -0.0026 -0.0117 -0.0006 ( 73.81%) -0.8591* H 18 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0004 0.0018 0.0114 0.0325 0.0062 229. (0.00879) BD*( 1) C 11 - C 12 ( 49.40%) 0.7029* C 11 s( 30.90%)p 2.23( 69.01%)d 0.00( 0.08%) -0.0001 -0.5554 0.0234 0.0076 0.0002 -0.3254 -0.0052 0.0021 -0.0018 -0.7446 0.0060 0.0154 -0.0031 -0.1717 -0.0033 0.0000 -0.0011 -0.0214 0.0009 -0.0027 -0.0008 -0.0121 0.0008 0.0111 0.0028 0.0092 0.0020 ( 50.60%) -0.7113* C 12 s( 28.52%)p 2.50( 71.37%)d 0.00( 0.11%) -0.0002 -0.5333 -0.0285 0.0006 0.0001 0.3306 -0.0100 -0.0058 -0.0004 0.7580 -0.0191 -0.0105 -0.0013 0.1710 -0.0044 -0.0031 0.0002 -0.0190 0.0007 -0.0054 0.0014 -0.0098 0.0004 0.0193 -0.0015 0.0155 -0.0020 230. (0.02553) BD*( 1) C 11 - H 16 ( 41.37%) 0.6432* C 11 s( 24.23%)p 3.12( 75.66%)d 0.00( 0.11%) -0.0000 0.4915 0.0259 0.0022 0.0003 -0.0447 0.0032 0.0002 0.0001 -0.1488 -0.0036 -0.0004 0.0008 -0.8557 -0.0145 -0.0037 -0.0014 0.0043 -0.0021 0.0002 0.0007 0.0094 0.0001 0.0010 -0.0007 0.0318 0.0030 ( 58.63%) -0.7657* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0037 -0.0002 0.0021 0.0034 0.0174 231. (0.02526) BD*( 1) C 11 - H 17 ( 41.51%) 0.6442* C 11 s( 24.13%)p 3.14( 75.76%)d 0.00( 0.11%) 0.0000 -0.4906 -0.0247 -0.0003 -0.0003 0.7951 0.0131 0.0068 0.0002 0.0960 0.0014 0.0002 -0.0011 -0.3404 -0.0095 -0.0018 -0.0010 -0.0076 0.0012 0.0207 0.0029 -0.0018 0.0021 -0.0235 -0.0018 0.0068 0.0012 ( 58.49%) -0.7648* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0035 0.0001 -0.0169 -0.0027 0.0057 232. (0.00394) BD*( 1) C 12 - H 13 ( 39.93%) 0.6319* C 12 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0001 -0.4831 0.0070 -0.0004 -0.0000 0.5053 0.0123 0.0015 0.0001 -0.6337 0.0064 -0.0076 0.0001 0.3293 0.0067 0.0024 0.0001 0.0204 0.0034 -0.0165 0.0019 0.0130 0.0023 0.0016 0.0007 0.0091 -0.0003 ( 60.07%) -0.7750* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0002 -0.0001 -0.0079 0.0135 -0.0054 233. (0.00868) BD*( 1) C 12 - H 14 ( 39.78%) 0.6307* C 12 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 -0.4884 0.0098 -0.0023 -0.0002 -0.0590 0.0057 -0.0004 0.0004 -0.1226 0.0113 -0.0011 -0.0005 -0.8612 -0.0085 -0.0032 -0.0007 -0.0015 0.0017 -0.0017 -0.0012 -0.0046 -0.0011 0.0037 -0.0028 -0.0297 -0.0025 ( 60.22%) -0.7760* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 0.0019 0.0036 0.0156 234. (0.00972) BD*( 1) C 12 - H 15 ( 39.11%) 0.6253* C 12 s( 24.36%)p 3.10( 75.54%)d 0.00( 0.10%) -0.0000 -0.4935 0.0081 0.0012 0.0002 -0.7938 -0.0059 0.0030 -0.0001 -0.0778 0.0098 -0.0043 -0.0015 0.3450 0.0081 0.0014 0.0011 -0.0017 -0.0003 0.0218 -0.0001 0.0008 0.0008 -0.0214 -0.0017 0.0088 -0.0005 ( 60.89%) -0.7803* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0024 -0.0001 0.0140 0.0023 -0.0057 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 ======================================================================================== 1. BD ( 1) C 1 - O 2 139.0 210.0 136.6 209.4 2.5 39.6 29.9 1.4 2. BD ( 1) C 1 - C 4 111.7 18.9 112.8 18.8 1.1 -- -- -- 3. BD ( 1) C 1 - H 8 61.8 120.7 63.1 122.1 1.8 -- -- -- 4. BD ( 1) C 1 - H 9 47.7 281.1 49.0 279.2 1.9 -- -- -- 5. BD ( 1) O 2 - H 3 68.7 195.7 71.2 196.9 2.7 -- -- -- 9. BD ( 1) O 10 - C 11 114.0 130.6 114.7 132.9 2.1 67.3 308.2 2.6 10. BD ( 1) O 10 - H 18 101.3 247.8 100.6 248.9 1.3 -- -- -- 11. BD ( 1) C 11 - C 12 78.3 66.7 77.6 65.6 1.3 -- -- -- 12. BD ( 1) C 11 - H 16 171.2 247.9 169.8 254.8 1.8 -- -- -- 13. BD ( 1) C 11 - H 17 67.3 185.2 66.8 186.8 1.5 -- -- -- 23. LP ( 1) O 2 -- -- 163.1 342.6 -- -- -- -- 24. LP ( 2) O 2 -- -- 100.0 108.9 -- -- -- -- 25. LP ( 1) O 10 -- -- 25.8 20.4 -- -- -- -- 26. LP ( 2) O 10 -- -- 130.7 1.0 -- -- -- -- 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 - O 2 /225. BD*( 1) C 4 - H 6 1.23 1.20 0.034 2. BD ( 1) C 1 - C 4 / 49. RY*( 1) O 2 0.83 1.37 0.030 2. BD ( 1) C 1 - C 4 /223. BD*( 1) O 2 - H 3 1.62 1.08 0.037 3. BD ( 1) C 1 - H 8 / 50. RY*( 2) O 2 0.76 1.19 0.027 3. BD ( 1) C 1 - H 8 /226. BD*( 1) C 4 - H 7 2.76 0.90 0.045 4. BD ( 1) C 1 - H 9 /224. BD*( 1) C 4 - H 5 2.78 0.90 0.045 5. BD ( 1) O 2 - H 3 / 29. RY*( 3) C 1 0.99 1.81 0.038 5. BD ( 1) O 2 - H 3 / 76. RY*( 1) C 4 0.77 1.49 0.030 5. BD ( 1) O 2 - H 3 /220. BD*( 1) C 1 - C 4 2.18 1.10 0.044 6. BD ( 1) C 4 - H 5 /219. BD*( 1) C 1 - O 2 0.52 0.80 0.018 6. BD ( 1) C 4 - H 5 /222. BD*( 1) C 1 - H 9 2.37 0.88 0.041 7. BD ( 1) C 4 - H 6 / 31. RY*( 5) C 1 0.52 1.71 0.027 7. BD ( 1) C 4 - H 6 /219. BD*( 1) C 1 - O 2 3.77 0.80 0.049 8. BD ( 1) C 4 - H 7 /219. BD*( 1) C 1 - O 2 0.54 0.80 0.019 8. BD ( 1) C 4 - H 7 /221. BD*( 1) C 1 - H 8 2.40 0.87 0.041 17. CR ( 1) C 1 / 79. RY*( 4) C 4 0.71 11.16 0.079 17. CR ( 1) C 1 /219. BD*( 1) C 1 - O 2 1.29 10.39 0.104 18. CR ( 1) O 2 / 27. RY*( 1) C 1 1.03 20.18 0.129 18. CR ( 1) O 2 / 29. RY*( 3) C 1 0.69 20.00 0.105 18. CR ( 1) O 2 / 71. RY*( 1) H 3 0.86 20.81 0.120 23. LP ( 1) O 2 / 27. RY*( 1) C 1 3.06 1.87 0.068 23. LP ( 1) O 2 / 71. RY*( 1) H 3 1.36 2.50 0.052 23. LP ( 1) O 2 /220. BD*( 1) C 1 - C 4 1.00 0.98 0.028 23. LP ( 1) O 2 /221. BD*( 1) C 1 - H 8 0.92 0.96 0.027 23. LP ( 1) O 2 /222. BD*( 1) C 1 - H 9 0.55 0.97 0.021 23. LP ( 1) O 2 /225. BD*( 1) C 4 - H 6 0.63 0.98 0.022 24. LP ( 2) O 2 / 28. RY*( 2) C 1 0.89 1.49 0.033 24. LP ( 2) O 2 / 72. RY*( 2) H 3 1.39 2.06 0.048 24. LP ( 2) O 2 /221. BD*( 1) C 1 - H 8 6.20 0.66 0.058 24. LP ( 2) O 2 /222. BD*( 1) C 1 - H 9 7.01 0.67 0.061 from unit 1 to unit 2 1. BD ( 1) C 1 - O 2 /199. RY*( 1) H 15 0.05 1.71 0.008 5. BD ( 1) O 2 - H 3 /125. RY*( 3) O 10 0.05 1.19 0.007 5. BD ( 1) O 2 - H 3 /227. BD*( 1) O 10 - C 11 0.09 0.95 0.008 24. LP ( 2) O 2 /125. RY*( 3) O 10 0.11 0.77 0.008 24. LP ( 2) O 2 /199. RY*( 1) H 15 0.14 1.20 0.012 24. LP ( 2) O 2 /234. BD*( 1) C 12 - H 15 0.30 0.68 0.013 from unit 2 to unit 1 13. BD ( 1) C 11 - H 17 /223. BD*( 1) O 2 - H 3 0.06 0.99 0.007 16. BD ( 1) C 12 - H 15 / 52. RY*( 4) O 2 0.05 1.41 0.008 25. LP ( 1) O 10 /223. BD*( 1) O 2 - H 3 1.69 1.06 0.038 26. LP ( 2) O 10 / 51. RY*( 3) O 2 0.33 1.14 0.018 26. LP ( 2) O 10 / 55. RY*( 7) O 2 0.06 2.26 0.010 26. LP ( 2) O 10 / 63. RY*( 15) O 2 0.06 2.44 0.011 26. LP ( 2) O 10 / 71. RY*( 1) H 3 0.20 2.31 0.019 26. LP ( 2) O 10 / 73. RY*( 3) H 3 0.15 2.28 0.017 26. LP ( 2) O 10 / 74. RY*( 4) H 3 0.10 3.21 0.016 26. LP ( 2) O 10 /219. BD*( 1) C 1 - O 2 0.05 0.70 0.005 26. LP ( 2) O 10 /223. BD*( 1) O 2 - H 3 8.92 0.85 0.078 within unit 2 9. BD ( 1) O 10 - C 11 /232. BD*( 1) C 12 - H 13 1.21 1.21 0.034 10. BD ( 1) O 10 - H 18 /145. RY*( 1) C 11 0.76 1.84 0.033 10. BD ( 1) O 10 - H 18 /146. RY*( 2) C 11 1.09 1.49 0.036 10. BD ( 1) O 10 - H 18 /167. RY*( 1) C 12 0.97 1.52 0.034 10. BD ( 1) O 10 - H 18 /229. BD*( 1) C 11 - C 12 1.89 1.12 0.041 11. BD ( 1) C 11 - C 12 /123. RY*( 1) O 10 0.90 1.47 0.033 11. BD ( 1) C 11 - C 12 /228. BD*( 1) O 10 - H 18 1.59 1.05 0.036 12. BD ( 1) C 11 - H 16 /227. BD*( 1) O 10 - C 11 0.69 0.78 0.021 12. BD ( 1) C 11 - H 16 /233. BD*( 1) C 12 - H 14 2.67 0.91 0.044 13. BD ( 1) C 11 - H 17 /227. BD*( 1) O 10 - C 11 0.64 0.78 0.020 13. BD ( 1) C 11 - H 17 /234. BD*( 1) C 12 - H 15 2.60 0.93 0.044 14. BD ( 1) C 12 - H 13 /227. BD*( 1) O 10 - C 11 4.21 0.76 0.051 15. BD ( 1) C 12 - H 14 /227. BD*( 1) O 10 - C 11 0.58 0.76 0.019 15. BD ( 1) C 12 - H 14 /230. BD*( 1) C 11 - H 16 2.40 0.87 0.041 16. BD ( 1) C 12 - H 15 /231. BD*( 1) C 11 - H 17 2.45 0.87 0.041 20. CR ( 1) O 10 /145. RY*( 1) C 11 1.49 20.05 0.155 20. CR ( 1) O 10 /217. RY*( 4) H 18 0.82 21.03 0.117 21. CR ( 1) C 11 /227. BD*( 1) O 10 - C 11 1.51 10.36 0.112 22. CR ( 1) C 12 /152. RY*( 8) C 11 0.66 11.07 0.076 22. CR ( 1) C 12 /199. RY*( 1) H 15 0.56 10.95 0.070 25. LP ( 1) O 10 /145. RY*( 1) C 11 2.26 1.68 0.055 25. LP ( 1) O 10 /215. RY*( 2) H 18 0.82 2.31 0.039 25. LP ( 1) O 10 /229. BD*( 1) C 11 - C 12 0.72 0.97 0.024 25. LP ( 1) O 10 /230. BD*( 1) C 11 - H 16 2.29 0.96 0.042 26. LP ( 2) O 10 /145. RY*( 1) C 11 0.75 1.48 0.030 26. LP ( 2) O 10 /147. RY*( 3) C 11 0.72 1.62 0.031 26. LP ( 2) O 10 /214. RY*( 1) H 18 1.56 2.09 0.051 26. LP ( 2) O 10 /230. BD*( 1) C 11 - H 16 2.89 0.75 0.042 26. LP ( 2) O 10 /231. BD*( 1) C 11 - H 17 5.69 0.75 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H6O) 1. BD ( 1) C 1 - O 2 1.99582 -0.79126 225(v),199(r) 2. BD ( 1) C 1 - C 4 1.99272 -0.60544 223(v),49(v) 3. BD ( 1) C 1 - H 8 1.98657 -0.48898 226(v),50(v) 4. BD ( 1) C 1 - H 9 1.98711 -0.48783 224(v) 5. BD ( 1) O 2 - H 3 1.98785 -0.69812 220(v),29(v),76(r),227(r) 125(r) 6. BD ( 1) C 4 - H 5 1.98873 -0.48445 222(v),219(v) 7. BD ( 1) C 4 - H 6 1.98527 -0.48801 219(v),31(v) 8. BD ( 1) C 4 - H 7 1.98869 -0.48408 221(v),219(v) 17. CR ( 1) C 1 1.99931 -10.07694 219(g),79(v) 18. CR ( 1) O 2 1.99977 -18.89045 27(v),71(v),29(v) 19. CR ( 1) C 4 1.99937 -10.00678 23. LP ( 1) O 2 1.98238 -0.57499 27(v),71(v),220(v),221(v) 225(r),222(v) 24. LP ( 2) O 2 1.95446 -0.27556 222(v),221(v),72(v),28(v) 234(r),199(r),125(r) 27. RY*( 1) C 1 0.00309 1.29249 28. RY*( 2) C 1 0.00191 1.21240 29. RY*( 3) C 1 0.00173 1.10779 30. RY*( 4) C 1 0.00122 0.98619 31. RY*( 5) C 1 0.00112 1.22613 32. RY*( 6) C 1 0.00051 2.52642 33. RY*( 7) C 1 0.00026 0.69429 34. RY*( 8) C 1 0.00013 0.64255 35. RY*( 9) C 1 0.00013 0.75172 36. RY*( 10) C 1 0.00005 1.51067 37. RY*( 11) C 1 0.00003 1.31101 38. RY*( 12) C 1 0.00000 2.13811 39. RY*( 13) C 1 0.00000 22.87278 40. RY*( 14) C 1 0.00000 2.72656 41. RY*( 15) C 1 0.00000 2.97154 42. RY*( 16) C 1 0.00000 2.79080 43. RY*( 17) C 1 0.00000 1.71772 44. RY*( 18) C 1 0.00000 2.58063 45. RY*( 19) C 1 0.00001 1.36725 46. RY*( 20) C 1 0.00000 3.06493 47. RY*( 21) C 1 0.00001 1.62436 48. RY*( 22) C 1 0.00000 3.25206 49. RY*( 1) O 2 0.00330 0.76367 50. RY*( 2) O 2 0.00230 0.70326 51. RY*( 3) O 2 0.00118 0.75475 52. RY*( 4) O 2 0.00021 0.90682 53. RY*( 5) O 2 0.00009 1.54954 54. RY*( 6) O 2 0.00006 1.62878 55. RY*( 7) O 2 0.00004 1.87475 56. RY*( 8) O 2 0.00004 1.99232 57. RY*( 9) O 2 0.00001 1.41799 58. RY*( 10) O 2 0.00000 49.45427 59. RY*( 11) O 2 0.00000 4.77056 60. RY*( 12) O 2 0.00000 4.64949 61. RY*( 13) O 2 0.00000 4.96956 62. RY*( 14) O 2 0.00000 6.71284 63. RY*( 15) O 2 0.00001 2.06138 64. RY*( 16) O 2 0.00000 7.11435 65. RY*( 17) O 2 0.00000 2.11877 66. RY*( 18) O 2 0.00000 6.91196 67. RY*( 19) O 2 0.00001 2.22226 68. RY*( 20) O 2 0.00000 6.93005 69. RY*( 21) O 2 0.00000 2.13700 70. RY*( 22) O 2 0.00000 6.96353 71. RY*( 1) H 3 0.00169 1.92430 72. RY*( 2) H 3 0.00132 1.78547 73. RY*( 3) H 3 0.00054 1.89892 74. RY*( 4) H 3 0.00014 2.82755 75. RY*( 5) H 3 0.00006 1.40030 76. RY*( 1) C 4 0.00307 0.79473 77. RY*( 2) C 4 0.00083 0.69190 78. RY*( 3) C 4 0.00057 1.10870 79. RY*( 4) C 4 0.00034 1.08591 80. RY*( 5) C 4 0.00015 1.15773 81. RY*( 6) C 4 0.00016 1.80204 82. RY*( 7) C 4 0.00003 1.12472 83. RY*( 8) C 4 0.00001 0.57995 84. RY*( 9) C 4 0.00000 2.96518 85. RY*( 10) C 4 0.00000 23.25628 86. RY*( 11) C 4 0.00000 0.91252 87. RY*( 12) C 4 0.00000 2.63711 88. RY*( 13) C 4 0.00001 1.67221 89. RY*( 14) C 4 0.00000 2.47172 90. RY*( 15) C 4 0.00000 2.62154 91. RY*( 16) C 4 0.00000 2.82482 92. RY*( 17) C 4 0.00000 0.70549 93. RY*( 18) C 4 0.00000 2.93230 94. RY*( 19) C 4 0.00001 1.80502 95. RY*( 20) C 4 0.00000 2.75351 96. RY*( 21) C 4 0.00001 1.41202 97. RY*( 22) C 4 0.00000 2.87063 98. RY*( 1) H 5 0.00129 0.79194 99. RY*( 2) H 5 0.00016 1.99564 100. RY*( 3) H 5 0.00011 1.98094 101. RY*( 4) H 5 0.00008 2.23959 102. RY*( 5) H 5 0.00005 2.63137 103. RY*( 1) H 6 0.00065 0.81907 104. RY*( 2) H 6 0.00015 2.03325 105. RY*( 3) H 6 0.00010 1.94910 106. RY*( 4) H 6 0.00006 2.10651 107. RY*( 5) H 6 0.00001 2.69866 108. RY*( 1) H 7 0.00125 0.79511 109. RY*( 2) H 7 0.00016 2.00775 110. RY*( 3) H 7 0.00011 1.99317 111. RY*( 4) H 7 0.00008 2.28900 112. RY*( 5) H 7 0.00005 2.54920 113. RY*( 1) H 8 0.00172 0.68896 114. RY*( 2) H 8 0.00018 2.07423 115. RY*( 3) H 8 0.00009 2.39419 116. RY*( 4) H 8 0.00006 2.53000 117. RY*( 5) H 8 0.00003 2.24189 118. RY*( 1) H 9 0.00149 0.62561 119. RY*( 2) H 9 0.00020 2.06950 120. RY*( 3) H 9 0.00009 2.27927 121. RY*( 4) H 9 0.00006 2.48050 122. RY*( 5) H 9 0.00003 2.40709 219. BD*( 1) C 1 - O 2 0.01641 0.31456 220. BD*( 1) C 1 - C 4 0.01048 0.40277 221. BD*( 1) C 1 - H 8 0.03002 0.38939 222. BD*( 1) C 1 - H 9 0.03026 0.39067 223. BD*( 1) O 2 - H 3 0.02627 0.47046 224. BD*( 1) C 4 - H 5 0.00941 0.41351 225. BD*( 1) C 4 - H 6 0.00417 0.40934 226. BD*( 1) C 4 - H 7 0.00939 0.41431 ------------------------------- Total Lewis 25.84805 ( 99.3426%) Valence non-Lewis 0.13640 ( 0.5242%) Rydberg non-Lewis 0.03465 ( 0.1332%) ------------------------------- Total unit 1 26.01910 (100.0000%) Charge unit 1 -0.01910 Molecular unit 2 (C2H6O) 9. BD ( 1) O 10 - C 11 1.99539 -0.82150 232(v) 10. BD ( 1) O 10 - H 18 1.98989 -0.73798 229(v),146(v),167(r),145(v) 11. BD ( 1) C 11 - C 12 1.99210 -0.63300 228(v),123(v) 12. BD ( 1) C 11 - H 16 1.98774 -0.51956 233(v),227(g) 13. BD ( 1) C 11 - H 17 1.98785 -0.52027 234(v),227(g),223(r) 14. BD ( 1) C 12 - H 13 1.98222 -0.50639 227(v) 15. BD ( 1) C 12 - H 14 1.98810 -0.50452 230(v),227(v) 16. BD ( 1) C 12 - H 15 1.98735 -0.50353 231(v),52(r) 20. CR ( 1) O 10 1.99978 -18.94900 145(v),217(v) 21. CR ( 1) C 11 1.99928 -10.10733 227(g) 22. CR ( 1) C 12 1.99936 -10.02618 152(v),199(v) 25. LP ( 1) O 10 1.97981 -0.58770 230(v),145(v),223(r),215(v) 229(v) 26. LP ( 2) O 10 1.95186 -0.38220 223(r),231(v),230(v),214(v) 145(v),147(v),51(r),71(r) 73(r),74(r),63(r),55(r) 219(r) 123. RY*( 1) O 10 0.00276 0.83690 124. RY*( 2) O 10 0.00140 1.01125 125. RY*( 3) O 10 0.00127 0.48949 126. RY*( 4) O 10 0.00035 0.69474 127. RY*( 5) O 10 0.00013 1.72330 128. RY*( 6) O 10 0.00011 1.42944 129. RY*( 7) O 10 0.00006 1.40771 130. RY*( 8) O 10 0.00004 1.82419 131. RY*( 9) O 10 0.00002 2.13759 132. RY*( 10) O 10 0.00000 4.86727 133. RY*( 11) O 10 0.00000 49.46555 134. RY*( 12) O 10 0.00000 4.90756 135. RY*( 13) O 10 0.00001 1.10122 136. RY*( 14) O 10 0.00000 7.01071 137. RY*( 15) O 10 0.00000 2.08908 138. RY*( 16) O 10 0.00000 6.75326 139. RY*( 17) O 10 0.00001 1.92714 140. RY*( 18) O 10 0.00000 6.84285 141. RY*( 19) O 10 0.00000 5.24240 142. RY*( 20) O 10 0.00000 6.90718 143. RY*( 21) O 10 0.00000 2.10338 144. RY*( 22) O 10 0.00000 6.80710 145. RY*( 1) C 11 0.00295 1.09725 146. RY*( 2) C 11 0.00206 0.75056 147. RY*( 3) C 11 0.00166 1.23727 148. RY*( 4) C 11 0.00121 1.09869 149. RY*( 5) C 11 0.00096 1.42453 150. RY*( 6) C 11 0.00055 2.19108 151. RY*( 7) C 11 0.00017 1.54996 152. RY*( 8) C 11 0.00017 1.04790 153. RY*( 9) C 11 0.00008 1.01816 154. RY*( 10) C 11 0.00008 0.98665 155. RY*( 11) C 11 0.00000 0.58816 156. RY*( 12) C 11 0.00000 3.06866 157. RY*( 13) C 11 0.00000 1.15801 158. RY*( 14) C 11 0.00000 2.90373 159. RY*( 15) C 11 0.00001 1.05421 160. RY*( 16) C 11 0.00000 3.28221 161. RY*( 17) C 11 0.00000 1.99301 162. RY*( 18) C 11 0.00000 2.68217 163. RY*( 19) C 11 0.00000 22.88463 164. RY*( 20) C 11 0.00000 2.85903 165. RY*( 21) C 11 0.00000 1.94325 166. RY*( 22) C 11 0.00000 2.83849 167. RY*( 1) C 12 0.00330 0.78297 168. RY*( 2) C 12 0.00085 0.75076 169. RY*( 3) C 12 0.00067 0.77045 170. RY*( 4) C 12 0.00042 0.99732 171. RY*( 5) C 12 0.00032 0.85668 172. RY*( 6) C 12 0.00021 1.23312 173. RY*( 7) C 12 0.00015 0.96591 174. RY*( 8) C 12 0.00006 1.32846 175. RY*( 9) C 12 0.00004 1.68051 176. RY*( 10) C 12 0.00000 2.73266 177. RY*( 11) C 12 0.00000 23.27355 178. RY*( 12) C 12 0.00000 3.00934 179. RY*( 13) C 12 0.00001 1.65095 180. RY*( 14) C 12 0.00000 2.75497 181. RY*( 15) C 12 0.00000 1.45949 182. RY*( 16) C 12 0.00001 2.79742 183. RY*( 17) C 12 0.00000 2.48328 184. RY*( 18) C 12 0.00001 0.42000 185. RY*( 19) C 12 0.00000 2.14959 186. RY*( 20) C 12 0.00000 3.07344 187. RY*( 21) C 12 0.00000 1.92832 188. RY*( 22) C 12 0.00000 2.84179 189. RY*( 1) H 13 0.00051 0.90295 190. RY*( 2) H 13 0.00014 1.99056 191. RY*( 3) H 13 0.00010 1.94086 192. RY*( 4) H 13 0.00006 2.07120 193. RY*( 5) H 13 0.00001 2.65135 194. RY*( 1) H 14 0.00114 0.80732 195. RY*( 2) H 14 0.00015 2.07703 196. RY*( 3) H 14 0.00011 1.97331 197. RY*( 4) H 14 0.00008 2.26628 198. RY*( 5) H 14 0.00004 2.50166 199. RY*( 1) H 15 0.00177 0.92152 200. RY*( 2) H 15 0.00020 2.01141 201. RY*( 3) H 15 0.00012 2.04644 202. RY*( 4) H 15 0.00010 2.00192 203. RY*( 5) H 15 0.00005 2.68421 204. RY*( 1) H 16 0.00137 0.63539 205. RY*( 2) H 16 0.00015 1.99685 206. RY*( 3) H 16 0.00009 2.29117 207. RY*( 4) H 16 0.00006 2.55354 208. RY*( 5) H 16 0.00003 2.25559 209. RY*( 1) H 17 0.00131 0.63669 210. RY*( 2) H 17 0.00016 1.99284 211. RY*( 3) H 17 0.00007 2.32348 212. RY*( 4) H 17 0.00008 2.45137 213. RY*( 5) H 17 0.00002 2.30431 214. RY*( 1) H 18 0.00153 1.70686 215. RY*( 2) H 18 0.00104 1.72036 216. RY*( 3) H 18 0.00045 0.89596 217. RY*( 4) H 18 0.00024 2.08463 218. RY*( 5) H 18 0.00003 2.49841 227. BD*( 1) O 10 - C 11 0.01976 0.25668 228. BD*( 1) O 10 - H 18 0.00515 0.41215 229. BD*( 1) C 11 - C 12 0.00879 0.38051 230. BD*( 1) C 11 - H 16 0.02553 0.36948 231. BD*( 1) C 11 - H 17 0.02526 0.36747 232. BD*( 1) C 12 - H 13 0.00394 0.39209 233. BD*( 1) C 12 - H 14 0.00868 0.39471 234. BD*( 1) C 12 - H 15 0.00972 0.40547 ------------------------------- Total Lewis 25.84073 ( 99.4605%) Valence non-Lewis 0.10683 ( 0.4112%) Rydberg non-Lewis 0.03333 ( 0.1283%) ------------------------------- Total unit 2 25.98089 (100.0000%) Charge unit 2 0.01911 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C4H12O2\ESSELMAN\03-Jul-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalD ispersion=GD3BJ\\C4H12O2 ethanol dimer\\0,1\C\O,1,1.422098676\H,2,0.97 1567579,1,108.5555326\C,1,1.515746931,2,108.5794911,3,-176.8062161,0\H ,4,1.091999092,1,110.4685397,2,60.03082499,0\H,4,1.092791941,1,110.638 8526,2,-179.7372583,0\H,4,1.091888108,1,110.4207297,2,-59.56044358,0\H ,1,1.098617664,2,110.4395439,3,-56.11511293,0\H,1,1.098204481,2,110.49 05672,3,62.43054425,0\O,1,3.585098632,2,48.69544224,3,-5.46841139,0\C, 10,1.440194741,1,113.7383128,2,-77.21613079,0\C,11,1.513412107,10,108. 0695179,1,-31.17071782,0\H,12,1.092050718,11,110.0153993,10,-178.98572 23,0\H,12,1.091599757,11,110.5193213,10,-59.24276561,0\H,12,1.09101241 2,11,110.5092724,10,61.20057663,0\H,11,1.095063564,10,109.7411313,12,1 20.5739467,0\H,11,1.094953134,10,109.37098,12,-120.6113232,0\H,10,0.96 3190213,11,109.1935267,12,-179.765616,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-310.222154\RMSD=7.139e-09\Dipole=0.9722491,0.2593307,0.39926 2\Quadrupole=-1.7747086,-0.2282702,2.0029788,-0.9045746,4.1433735,-0.0 876162\PG=C01 [X(C4H12O2)]\\@ The archive entry for this job was punched. A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 3 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.9 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 16:08:38 2026.