Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402540/Gau-22109.inp" -scrdir="/scratch/webmo-13362/402540/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22110. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C10H14O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 14 B20 15 A19 16 D18 0 H 8 B21 7 A20 6 D19 0 H 7 B22 6 A21 11 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.52795 B2 1.09188 B3 1.09252 B4 1.09263 B5 1.51759 B6 1.39622 B7 1.38996 B8 1.39604 B9 1.39553 B10 1.3903 B11 1.08558 B12 1.08266 B13 1.5217 B14 1.52449 B15 1.09038 B16 1.09261 B17 1.09353 B18 1.43953 B19 0.96497 B20 1.09404 B21 1.08421 B22 1.08267 B23 1.09546 B24 1.09595 A1 110.18563 A2 111.80273 A3 111.66812 A4 116.50634 A5 123.20156 A6 121.08829 A7 121.34606 A8 117.68252 A9 120.88062 A10 119.13172 A11 120.32326 A12 118.74919 A13 115.54789 A14 109.01516 A15 111.46257 A16 111.56444 A17 110.54917 A18 108.097 A19 108.13078 A20 119.56553 A21 120.10241 A22 109.03034 A23 108.94516 D1 119.46139 D2 -119.56822 D3 179.06773 D4 4.3385 D5 179.50091 D6 0.09382 D7 -0.12611 D8 0.14479 D9 179.93775 D10 -179.68086 D11 179.54392 D12 177.0276 D13 179.893 D14 -60.46849 D15 60.71579 D16 53.21603 D17 76.31362 D18 -59.07378 D19 179.52265 D20 -179.96298 D21 56.318 D22 -58.1624 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.527949 3 1 0 1.024818 0.000000 1.904716 4 1 0 -0.498904 0.883197 1.933723 5 1 0 -0.501069 -0.883181 1.931379 6 6 0 -1.357893 -0.022096 -0.677298 7 6 0 -2.563264 0.046680 0.023972 8 6 0 -3.783029 0.033295 -0.642338 9 6 0 -3.849316 -0.051149 -2.034246 10 6 0 -2.645962 -0.119249 -2.737671 11 6 0 -1.426954 -0.106122 -2.069245 12 1 0 -0.508088 -0.161431 -2.644669 13 1 0 -2.647385 -0.180639 -3.818587 14 6 0 -5.216545 -0.071906 -2.701951 15 6 0 -5.203548 -0.094182 -4.226221 16 1 0 -6.231312 -0.109684 -4.590074 17 1 0 -4.706055 0.788674 -4.634718 18 1 0 -4.695598 -0.982907 -4.610884 19 8 0 -6.017262 -1.151986 -2.187631 20 1 0 -5.508302 -1.967736 -2.269386 21 1 0 -5.762558 0.819485 -2.379134 22 1 0 -4.704342 0.080021 -0.072672 23 1 0 -2.559756 0.113585 1.104562 24 1 0 0.574322 -0.861746 -0.357197 25 1 0 0.546813 0.880629 -0.355816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527949 0.000000 3 H 2.162914 1.091882 0.000000 4 H 2.183627 1.092518 1.761422 0.000000 5 H 2.182041 1.092628 1.763250 1.766381 0.000000 6 C 1.517594 2.589879 3.513488 2.893933 2.877639 7 C 2.563801 2.972280 4.051384 2.934024 2.958968 8 C 3.837319 4.361486 5.440955 4.259566 4.270271 9 C 4.354079 5.244910 6.266995 5.276650 5.256350 10 C 3.809223 5.021040 5.919511 5.238003 5.194631 11 C 2.515797 3.871338 4.670633 4.226556 4.179243 12 H 2.697867 4.206536 4.803412 4.696062 4.632622 13 H 4.650041 5.968812 6.802493 6.231917 6.177568 14 C 5.875206 6.716365 7.757652 6.682652 6.660453 15 C 6.704232 7.758624 8.740127 7.812417 7.787931 16 H 7.740159 8.733354 9.738879 8.741066 8.715695 17 H 6.652035 7.794063 8.730929 7.800864 7.974374 18 H 6.653946 7.791021 8.725956 7.995403 7.772080 19 O 6.505401 7.165197 8.225891 7.181908 6.889622 20 H 6.274033 6.973745 7.998548 7.133583 6.625335 21 H 6.287997 7.010273 8.067925 6.805208 7.011624 22 H 4.705583 4.969831 6.061332 4.728258 4.755153 23 H 2.790217 2.597019 3.674551 2.350941 2.432152 24 H 1.095464 2.150866 2.462073 3.073264 2.528735 25 H 1.095955 2.150135 2.472651 2.517046 3.072514 6 7 8 9 10 6 C 0.000000 7 C 1.396219 0.000000 8 C 2.426021 1.389955 0.000000 9 C 2.837136 2.428942 1.396041 0.000000 10 C 2.431810 2.767859 2.388852 1.395531 0.000000 11 C 1.396190 2.386651 2.758005 2.423239 1.390305 12 H 2.147587 3.374715 3.843499 3.398321 2.140312 13 H 3.399357 3.850195 3.379943 2.155291 1.082659 14 C 4.357855 3.805866 2.511581 1.521702 2.571267 15 C 5.233461 5.005505 3.857245 2.576927 2.959334 16 H 6.250416 5.896477 4.647489 3.494222 4.035619 17 H 5.246782 5.181264 4.166734 2.863872 2.943993 18 H 5.247526 5.204689 4.197000 2.867653 2.907892 19 O 5.026677 4.272949 2.963886 2.436259 3.568578 20 H 4.852438 4.241534 3.102898 2.545747 3.439358 21 H 4.796414 4.075246 2.748288 2.130128 3.274590 22 H 3.402164 2.143517 1.084213 2.143839 3.373256 23 H 2.153581 1.082665 2.134128 3.397384 3.850247 24 H 2.130945 3.288612 4.457456 4.799805 4.072860 25 H 2.132175 3.242266 4.421268 4.797008 4.106922 11 12 13 14 15 11 C 0.000000 12 H 1.085581 0.000000 13 H 2.134292 2.440296 0.000000 14 C 3.842198 4.709656 2.803440 0.000000 15 C 4.349178 4.955116 2.589905 1.524488 0.000000 16 H 5.425537 6.045045 3.666709 2.143872 1.090380 17 H 4.258499 4.741932 2.417387 2.176416 1.092614 18 H 4.232342 4.698517 2.338064 2.178378 1.093531 19 O 4.709435 5.616145 3.867764 1.439529 2.436581 20 H 4.490330 5.329701 3.711951 1.966317 2.726221 21 H 4.444124 5.351837 3.574433 1.094038 2.135183 22 H 3.842164 4.927678 4.281459 2.683010 4.187066 23 H 3.377064 4.282722 4.932711 4.645694 5.953995 24 H 2.739923 2.625753 4.777502 6.297290 6.995876 25 H 2.793792 2.727188 4.829076 6.295075 6.999782 16 17 18 19 20 16 H 0.000000 17 H 1.770720 0.000000 18 H 1.766740 1.771772 0.000000 19 O 2.627535 3.387279 2.765418 0.000000 20 H 3.059525 3.719703 2.667019 0.964973 0.000000 21 H 2.443632 2.490945 3.060674 1.997059 2.800944 22 H 4.772268 4.616759 4.661036 2.777526 3.108892 23 H 6.779311 6.164551 6.199229 4.939084 4.940581 24 H 8.049814 6.993101 6.773521 6.847168 6.471321 25 H 8.053114 6.775698 7.004373 7.111551 6.959838 21 22 23 24 25 21 H 0.000000 22 H 2.643179 0.000000 23 H 4.784598 2.446682 0.000000 24 H 6.860817 5.369559 3.593112 0.000000 25 H 6.626139 5.319377 3.517362 1.742592 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.215822 0.578553 0.119527 2 6 0 -4.120991 -0.650083 0.043703 3 1 0 -5.166989 -0.354395 0.146968 4 1 0 -4.019735 -1.170350 -0.911632 5 1 0 -3.898778 -1.364639 0.839860 6 6 0 -1.722898 0.327519 0.013449 7 6 0 -1.175165 -0.932909 -0.233003 8 6 0 0.199770 -1.111130 -0.331827 9 6 0 1.083200 -0.039925 -0.186903 10 6 0 0.538319 1.221133 0.058745 11 6 0 -0.837245 1.397181 0.157629 12 1 0 -1.230401 2.390539 0.350385 13 1 0 1.183900 2.082701 0.173093 14 6 0 2.577848 -0.303978 -0.295896 15 6 0 3.471889 0.926834 -0.196618 16 1 0 4.513635 0.617330 -0.285502 17 1 0 3.255570 1.643340 -0.992627 18 1 0 3.351232 1.434800 0.764227 19 8 0 2.988083 -1.304468 0.654352 20 1 0 2.682302 -1.031431 1.527920 21 1 0 2.765525 -0.784153 -1.260846 22 1 0 0.598874 -2.102234 -0.516076 23 1 0 -1.822595 -1.792389 -0.352556 24 1 0 -3.407838 1.106181 1.060154 25 1 0 -3.502799 1.281262 -0.671018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273552 0.5369987 0.4736925 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 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 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 **** 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 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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 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 **** 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7864336729 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.15D-07 NBFU= 380 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863938413 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12185 -10.22799 -10.18294 -10.17843 -10.17755 Alpha occ. eigenvalues -- -10.17504 -10.17203 -10.17198 -10.17130 -10.16474 Alpha occ. eigenvalues -- -10.16273 -1.02216 -0.86540 -0.80094 -0.76129 Alpha occ. eigenvalues -- -0.75009 -0.71973 -0.65585 -0.61767 -0.60808 Alpha occ. eigenvalues -- -0.57421 -0.52465 -0.48338 -0.46906 -0.45754 Alpha occ. eigenvalues -- -0.45669 -0.44720 -0.43545 -0.42033 -0.40288 Alpha occ. eigenvalues -- -0.38536 -0.38040 -0.37444 -0.37260 -0.34910 Alpha occ. eigenvalues -- -0.34891 -0.33988 -0.32355 -0.28548 -0.25834 Alpha occ. eigenvalues -- -0.24248 Alpha virt. eigenvalues -- -0.02316 -0.01316 0.00139 0.00982 0.01707 Alpha virt. eigenvalues -- 0.02562 0.03000 0.03138 0.04154 0.04763 Alpha virt. eigenvalues -- 0.05329 0.05987 0.06527 0.07263 0.07691 Alpha virt. eigenvalues -- 0.08238 0.08770 0.09212 0.10474 0.10706 Alpha virt. eigenvalues -- 0.10801 0.11960 0.12347 0.13180 0.13490 Alpha virt. eigenvalues -- 0.13791 0.14137 0.14835 0.15659 0.16170 Alpha virt. eigenvalues -- 0.17109 0.17857 0.18250 0.18388 0.18846 Alpha virt. eigenvalues -- 0.19267 0.19337 0.19699 0.19984 0.20610 Alpha virt. eigenvalues -- 0.20792 0.21302 0.21540 0.22456 0.22816 Alpha virt. eigenvalues -- 0.23693 0.23874 0.24521 0.24641 0.24737 Alpha virt. eigenvalues -- 0.25233 0.25831 0.26322 0.27331 0.28041 Alpha virt. eigenvalues -- 0.28210 0.28997 0.30064 0.30371 0.31073 Alpha virt. eigenvalues -- 0.31574 0.32065 0.32765 0.33912 0.34661 Alpha virt. eigenvalues -- 0.35887 0.36881 0.38871 0.39195 0.39608 Alpha virt. eigenvalues -- 0.45022 0.45398 0.45928 0.46642 0.48523 Alpha virt. eigenvalues -- 0.49636 0.50899 0.51739 0.52180 0.52510 Alpha virt. eigenvalues -- 0.52832 0.53632 0.54738 0.55014 0.55298 Alpha virt. eigenvalues -- 0.56772 0.57327 0.58177 0.59563 0.60058 Alpha virt. eigenvalues -- 0.60306 0.61085 0.61916 0.62385 0.63693 Alpha virt. eigenvalues -- 0.63873 0.64184 0.64976 0.65153 0.66187 Alpha virt. eigenvalues -- 0.66502 0.67259 0.67966 0.69135 0.69654 Alpha virt. eigenvalues -- 0.70425 0.70995 0.71921 0.72877 0.74117 Alpha virt. eigenvalues -- 0.74843 0.75838 0.76837 0.77932 0.79051 Alpha virt. eigenvalues -- 0.79430 0.81524 0.82273 0.83514 0.84030 Alpha virt. eigenvalues -- 0.84671 0.85616 0.87419 0.87818 0.89480 Alpha virt. eigenvalues -- 0.89567 0.91789 0.93339 0.96059 0.96786 Alpha virt. eigenvalues -- 0.98650 1.00773 1.01766 1.01935 1.05181 Alpha virt. eigenvalues -- 1.06224 1.06901 1.07837 1.09816 1.10514 Alpha virt. eigenvalues -- 1.12211 1.12986 1.14776 1.16886 1.18174 Alpha virt. eigenvalues -- 1.18462 1.18946 1.21210 1.23126 1.23807 Alpha virt. eigenvalues -- 1.25808 1.26419 1.28631 1.28977 1.30572 Alpha virt. eigenvalues -- 1.31588 1.32352 1.33432 1.34086 1.34817 Alpha virt. eigenvalues -- 1.37242 1.38892 1.39766 1.40479 1.42669 Alpha virt. eigenvalues -- 1.44655 1.45800 1.46395 1.47117 1.49288 Alpha virt. eigenvalues -- 1.51299 1.52944 1.58563 1.63076 1.65072 Alpha virt. eigenvalues -- 1.67065 1.68917 1.70096 1.71215 1.72529 Alpha virt. eigenvalues -- 1.74933 1.75244 1.76824 1.77849 1.78899 Alpha virt. eigenvalues -- 1.80014 1.82439 1.84662 1.86119 1.90191 Alpha virt. eigenvalues -- 1.93042 1.94478 1.95395 1.99495 2.00785 Alpha virt. eigenvalues -- 2.03916 2.07375 2.09308 2.11876 2.16706 Alpha virt. eigenvalues -- 2.18442 2.19822 2.20599 2.22936 2.24144 Alpha virt. eigenvalues -- 2.24555 2.26897 2.28874 2.31973 2.34097 Alpha virt. eigenvalues -- 2.36314 2.37118 2.38358 2.40172 2.41703 Alpha virt. eigenvalues -- 2.44843 2.44991 2.47462 2.49848 2.52342 Alpha virt. eigenvalues -- 2.54214 2.56855 2.62464 2.63563 2.64283 Alpha virt. eigenvalues -- 2.67503 2.70360 2.73471 2.74464 2.75852 Alpha virt. eigenvalues -- 2.76521 2.77592 2.78055 2.80056 2.86570 Alpha virt. eigenvalues -- 2.87705 2.88540 2.89385 2.89970 2.93248 Alpha virt. eigenvalues -- 2.93608 2.97769 2.99032 3.00841 3.04090 Alpha virt. eigenvalues -- 3.06451 3.08132 3.10781 3.12527 3.15913 Alpha virt. eigenvalues -- 3.18134 3.18938 3.20033 3.24377 3.25346 Alpha virt. eigenvalues -- 3.26191 3.27763 3.30427 3.31023 3.32867 Alpha virt. eigenvalues -- 3.33652 3.37879 3.38702 3.40895 3.42680 Alpha virt. eigenvalues -- 3.43247 3.43697 3.44675 3.45572 3.46849 Alpha virt. eigenvalues -- 3.49997 3.50792 3.52056 3.52535 3.53538 Alpha virt. eigenvalues -- 3.54648 3.57714 3.58493 3.59522 3.61122 Alpha virt. eigenvalues -- 3.61838 3.63073 3.64224 3.66541 3.66610 Alpha virt. eigenvalues -- 3.67527 3.68543 3.70216 3.71934 3.73711 Alpha virt. eigenvalues -- 3.75952 3.77877 3.82345 3.83412 3.84850 Alpha virt. eigenvalues -- 3.89913 3.92127 3.94893 3.97691 4.00914 Alpha virt. eigenvalues -- 4.06056 4.10673 4.12074 4.13873 4.15142 Alpha virt. eigenvalues -- 4.19976 4.20961 4.21589 4.22921 4.24099 Alpha virt. eigenvalues -- 4.28505 4.30089 4.48110 4.52291 4.56100 Alpha virt. eigenvalues -- 4.67943 4.70177 4.84257 4.95325 5.13765 Alpha virt. eigenvalues -- 5.32029 5.42520 5.76647 6.90328 7.01001 Alpha virt. eigenvalues -- 7.06634 7.19158 7.35225 23.66889 23.89799 Alpha virt. eigenvalues -- 23.92725 24.00571 24.03872 24.03890 24.12678 Alpha virt. eigenvalues -- 24.14990 24.19763 24.25584 49.99447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12185 -10.22799 -10.18294 -10.17843 -10.17755 1 1 C 1S 0.00000 -0.00002 0.01362 -0.00029 0.56283 2 2S 0.00000 0.00001 0.01106 -0.00023 0.46279 3 2PX 0.00000 0.00002 0.00024 0.00004 -0.00013 4 2PY 0.00000 -0.00001 -0.00008 0.00000 -0.00034 5 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 6 3S -0.00002 -0.00023 0.00170 -0.00015 0.02258 7 3PX 0.00000 -0.00027 0.00099 -0.00025 0.00203 8 3PY 0.00001 0.00008 0.00016 0.00006 0.00151 9 3PZ 0.00000 0.00003 -0.00006 0.00002 0.00003 10 4S 0.00039 -0.00210 0.00788 0.00223 -0.01785 11 4PX -0.00008 -0.00055 0.00220 -0.00018 -0.00251 12 4PY -0.00050 0.00019 -0.00088 -0.00088 0.00629 13 4PZ -0.00010 0.00010 -0.00039 0.00003 0.00083 14 5S 0.00627 -0.00077 -0.01677 -0.01298 -0.06756 15 5PX 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0.009734 0.000033 5 H -0.010144 0.010162 0.000646 -0.001850 0.013137 0.000037 6 C 0.364763 -0.335998 -1.024292 0.363439 -0.320063 -0.058683 7 C 7.248541 -0.043708 0.198277 0.285363 -1.506372 0.034469 8 C -0.043708 7.846344 0.270554 -2.465138 0.552294 -0.012228 9 C 0.198277 0.270554 8.528198 -1.128399 -0.212110 0.019822 10 C 0.285363 -2.465138 -1.128399 8.726284 0.024332 -0.016815 11 C -1.506372 0.552294 -0.212110 0.024332 6.974218 0.369312 12 H 0.034469 -0.012228 0.019822 -0.016815 0.369312 0.594561 13 H -0.004093 0.018107 -0.088499 0.389536 -0.000239 -0.006837 14 C -0.460667 -0.229085 -1.851921 0.999593 0.078862 -0.003250 15 C 0.051633 -0.190468 0.412876 -0.008595 0.043507 0.000808 16 H 0.000506 0.002456 0.015530 -0.005992 -0.001620 -0.000002 17 H -0.004170 -0.018248 -0.036395 0.028385 0.018968 0.000004 18 H -0.003721 0.048404 -0.003895 -0.059352 0.004171 0.000039 19 O 0.046528 -0.118711 0.021135 0.072917 -0.002057 0.000023 20 H -0.014517 0.010817 0.026747 -0.040352 0.001415 0.000010 21 H -0.012174 0.025149 -0.074436 -0.042010 0.001826 0.000024 22 H -0.024938 0.361932 -0.028758 0.029994 -0.003466 0.000100 23 H 0.405229 0.007796 0.036118 -0.005663 0.013966 -0.000477 24 H 0.008420 0.002543 0.001753 -0.008791 -0.021471 0.002582 25 H 0.006213 0.007683 0.000051 -0.016995 -0.034458 0.002041 13 14 15 16 17 18 1 C 0.000777 0.094987 -0.009072 -0.000058 0.000489 0.000566 2 C 0.000091 -0.011591 0.001373 0.000000 0.000002 -0.000020 3 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 4 H -0.000001 0.000283 -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000352 -0.000010 0.000000 0.000000 0.000000 6 C 0.029424 -0.110674 0.001923 -0.000415 0.002039 0.000188 7 C -0.004093 -0.460667 0.051633 0.000506 -0.004170 -0.003721 8 C 0.018107 -0.229085 -0.190468 0.002456 -0.018248 0.048404 9 C -0.088499 -1.851921 0.412876 0.015530 -0.036395 -0.003895 10 C 0.389536 0.999593 -0.008595 -0.005992 0.028385 -0.059352 11 C -0.000239 0.078862 0.043507 -0.001620 0.018968 0.004171 12 H -0.006837 -0.003250 0.000808 -0.000002 0.000004 0.000039 13 H 0.590972 -0.005675 -0.011550 0.000192 -0.001482 -0.000275 14 C -0.005675 7.568974 -0.432136 -0.044702 -0.053720 -0.005240 15 C -0.011550 -0.432136 5.456823 0.414356 0.435697 0.390772 16 H 0.000192 -0.044702 0.414356 0.543739 -0.025380 -0.026761 17 H -0.001482 -0.053720 0.435697 -0.025380 0.558121 -0.036419 18 H -0.000275 -0.005240 0.390772 -0.026761 -0.036419 0.569410 19 O 0.000022 0.133813 -0.070597 -0.000395 0.009308 -0.009526 20 H 0.000159 0.073504 -0.017691 -0.000703 -0.000922 0.003942 21 H 0.000000 0.491699 -0.057942 -0.007753 -0.004803 0.008411 22 H -0.000451 -0.025054 0.002081 -0.000035 0.000018 0.000051 23 H 0.000123 0.002161 -0.000021 0.000000 0.000000 0.000000 24 H -0.000031 0.000155 0.000002 0.000000 0.000000 0.000000 25 H -0.000007 0.000433 -0.000032 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002784 0.000260 0.000841 -0.003397 0.007760 0.432894 2 C 0.000403 -0.000016 -0.000083 0.001540 -0.014152 -0.033876 3 H 0.000000 0.000000 0.000000 -0.000002 0.000154 -0.006343 4 H -0.000003 0.000000 0.000000 0.000028 -0.000782 0.008599 5 H 0.000004 0.000000 0.000000 0.000022 -0.000799 -0.007458 6 C 0.002630 -0.002195 0.002198 0.024879 -0.123545 -0.062291 7 C 0.046528 -0.014517 -0.012174 -0.024938 0.405229 0.008420 8 C -0.118711 0.010817 0.025149 0.361932 0.007796 0.002543 9 C 0.021135 0.026747 -0.074436 -0.028758 0.036118 0.001753 10 C 0.072917 -0.040352 -0.042010 0.029994 -0.005663 -0.008791 11 C -0.002057 0.001415 0.001826 -0.003466 0.013966 -0.021471 12 H 0.000023 0.000010 0.000024 0.000100 -0.000477 0.002582 13 H 0.000022 0.000159 0.000000 -0.000451 0.000123 -0.000031 14 C 0.133813 0.073504 0.491699 -0.025054 0.002161 0.000155 15 C -0.070597 -0.017691 -0.057942 0.002081 -0.000021 0.000002 16 H -0.000395 -0.000703 -0.007753 -0.000035 0.000000 0.000000 17 H 0.009308 -0.000922 -0.004803 0.000018 0.000000 0.000000 18 H -0.009526 0.003942 0.008411 0.000051 0.000000 0.000000 19 O 8.128197 0.233035 -0.075694 0.003226 0.000136 -0.000007 20 H 0.233035 0.479677 0.010172 0.000065 0.000007 0.000001 21 H -0.075694 0.010172 0.630912 0.002854 -0.000026 0.000001 22 H 0.003226 0.000065 0.002854 0.567097 -0.006558 0.000024 23 H 0.000136 0.000007 -0.000026 -0.006558 0.589863 -0.000183 24 H -0.000007 0.000001 0.000001 0.000024 -0.000183 0.606938 25 H 0.000004 0.000000 -0.000002 0.000018 -0.000061 -0.048639 25 1 C 0.423629 2 C -0.027098 3 H -0.005256 4 H -0.008280 5 H 0.008568 6 C -0.042473 7 C 0.006213 8 C 0.007683 9 C 0.000051 10 C -0.016995 11 C -0.034458 12 H 0.002041 13 H -0.000007 14 C 0.000433 15 C -0.000032 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 0.000004 20 H 0.000000 21 H -0.000002 22 H 0.000018 23 H -0.000061 24 H -0.048639 25 H 0.605458 Mulliken charges: 1 1 C -0.436480 2 C -0.479717 3 H 0.121229 4 H 0.123208 5 H 0.125050 6 C 0.931532 7 C -0.928030 8 C -0.000833 9 C 0.962707 10 C -0.819303 11 C 0.064619 12 H 0.078418 13 H 0.089737 14 C -0.211085 15 C -0.413733 16 H 0.137037 17 H 0.128506 18 H 0.119256 19 O -0.371609 20 H 0.236587 21 H 0.100836 22 H 0.098732 23 H 0.088955 24 H 0.125178 25 H 0.129202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182100 2 C -0.110230 6 C 0.931532 7 C -0.839075 8 C 0.097899 9 C 0.962707 10 C -0.729566 11 C 0.143038 14 C -0.110249 15 C -0.028933 19 O -0.135022 Electronic spatial extent (au): = 2422.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4004 Y= 1.4271 Z= 0.1960 Tot= 2.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8987 YY= -68.1098 ZZ= -67.5936 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0313 YY= -0.2424 ZZ= 0.2738 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6933 YYY= 1.6208 ZZZ= 9.0803 XYY= -7.0488 XXY= 18.6765 XXZ= -2.8686 XZZ= 12.2875 YZZ= -4.9980 YYZ= -0.6592 XYZ= 1.4571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2711.3666 YYYY= -495.1071 ZZZZ= -135.4064 XXXY= 29.8019 XXXZ= -17.5127 YYYX= 1.6979 YYYZ= 5.8114 ZZZX= 21.0143 ZZZY= -10.3730 XXYY= -562.8212 XXZZ= -450.6564 YYZZ= -107.1548 XXYZ= 9.0896 YYXZ= -2.8212 ZZXY= -12.4007 N-N= 5.887864336729D+02 E-N=-2.258346248052D+03 KE= 4.628140584188D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.121845 29.128989 2 O -10.227991 15.960250 3 O -10.182944 15.953234 4 O -10.178429 15.951978 5 O -10.177554 15.955303 6 O -10.175036 15.951712 7 O -10.172031 15.951266 8 O -10.171976 15.951078 9 O -10.171298 15.954032 10 O -10.164737 15.955189 11 O -10.162727 15.953994 12 O -1.022157 2.519447 13 O -0.865405 1.495271 14 O -0.800941 1.493539 15 O -0.761294 1.472656 16 O -0.750087 1.593044 17 O -0.719734 1.539460 18 O -0.655846 1.419295 19 O -0.617666 1.504511 20 O -0.608076 1.467215 21 O -0.574206 1.438526 22 O -0.524655 1.278366 23 O -0.483378 1.341139 24 O -0.469065 1.340072 25 O -0.457541 1.084021 26 O -0.456694 1.245453 27 O -0.447204 1.286119 28 O -0.435452 1.380969 29 O -0.420333 1.275297 30 O -0.402876 1.165466 31 O -0.385363 1.277595 32 O -0.380398 1.271825 33 O -0.374441 1.334134 34 O -0.372596 1.175671 35 O -0.349101 1.416948 36 O -0.348913 1.159337 37 O -0.339885 1.472874 38 O -0.323552 1.732969 39 O -0.285477 2.110776 40 O -0.258344 1.120326 41 O -0.242482 1.327685 42 V -0.023164 1.192305 43 V -0.013158 1.260844 44 V 0.001389 0.362158 45 V 0.009818 0.362230 46 V 0.017072 0.312654 47 V 0.025624 0.413678 48 V 0.029998 0.308805 49 V 0.031376 0.321957 50 V 0.041544 0.347529 51 V 0.047628 0.272390 52 V 0.053291 0.324027 53 V 0.059867 0.275553 54 V 0.065273 0.327849 55 V 0.072625 0.302198 56 V 0.076906 0.300963 57 V 0.082381 0.310994 58 V 0.087699 0.454422 59 V 0.092119 0.359112 60 V 0.104735 0.399133 61 V 0.107062 0.381638 62 V 0.108010 0.328301 63 V 0.119604 0.500343 64 V 0.123470 0.451299 65 V 0.131800 0.478120 66 V 0.134896 0.425367 67 V 0.137914 0.575224 68 V 0.141369 0.559293 69 V 0.148345 0.704116 70 V 0.156593 0.634410 71 V 0.161700 0.488737 72 V 0.171095 0.689505 73 V 0.178569 0.710334 74 V 0.182495 0.740372 75 V 0.183876 0.561128 76 V 0.188459 0.667426 77 V 0.192674 0.774809 78 V 0.193372 0.698831 79 V 0.196986 0.740137 80 V 0.199845 0.937211 81 V 0.206100 0.796047 82 V 0.207922 0.825261 83 V 0.213025 0.599540 84 V 0.215397 0.965691 85 V 0.224559 0.674213 86 V 0.228155 0.936177 87 V 0.236935 0.812902 88 V 0.238743 0.768877 89 V 0.245207 0.696293 90 V 0.246412 0.917079 91 V 0.247372 0.720671 92 V 0.252330 1.026680 93 V 0.258313 0.884080 94 V 0.263216 0.976984 95 V 0.273312 1.158525 96 V 0.280411 0.999345 97 V 0.282096 0.775766 98 V 0.289972 1.111044 99 V 0.300642 0.766582 100 V 0.303713 1.222984 101 V 0.310730 0.939930 102 V 0.315745 0.885334 103 V 0.320651 0.935185 104 V 0.327646 1.158601 105 V 0.339118 1.010796 106 V 0.346608 1.040046 107 V 0.358873 1.184793 108 V 0.368811 1.220995 109 V 0.388712 1.304744 110 V 0.391952 1.132666 111 V 0.396082 1.139370 112 V 0.450218 1.152105 113 V 0.453977 1.074911 114 V 0.459275 1.071135 115 V 0.466416 1.170700 116 V 0.485232 1.400135 117 V 0.496365 1.572894 118 V 0.508989 1.476738 119 V 0.517388 1.428038 120 V 0.521802 1.458914 121 V 0.525103 1.314905 122 V 0.528325 1.329892 123 V 0.536318 1.513934 124 V 0.547384 1.772422 125 V 0.550143 1.401836 126 V 0.552980 1.439713 127 V 0.567723 1.586890 128 V 0.573269 1.706799 129 V 0.581774 1.465263 130 V 0.595628 1.446889 131 V 0.600579 1.508930 132 V 0.603056 1.434433 133 V 0.610854 1.629979 134 V 0.619160 1.656780 135 V 0.623854 1.825491 136 V 0.636932 1.736033 137 V 0.638728 1.688584 138 V 0.641837 1.640958 139 V 0.649764 1.631974 140 V 0.651534 1.589291 141 V 0.661873 1.662452 142 V 0.665021 1.557448 143 V 0.672593 1.631621 144 V 0.679660 1.699955 145 V 0.691345 2.051235 146 V 0.696537 1.980317 147 V 0.704247 1.557798 148 V 0.709951 1.840831 149 V 0.719208 1.806906 150 V 0.728770 1.555277 151 V 0.741167 1.769881 152 V 0.748432 1.777847 153 V 0.758382 1.691349 154 V 0.768374 1.570461 155 V 0.779325 1.541291 156 V 0.790512 2.135522 157 V 0.794305 1.707825 158 V 0.815237 1.655216 159 V 0.822734 2.026323 160 V 0.835138 1.804133 161 V 0.840304 1.784377 162 V 0.846714 1.646707 163 V 0.856160 1.877023 164 V 0.874186 1.786734 165 V 0.878183 1.774162 166 V 0.894803 1.829183 167 V 0.895671 1.781606 168 V 0.917891 1.956538 169 V 0.933386 1.510623 170 V 0.960591 1.660085 171 V 0.967864 1.627129 172 V 0.986496 1.614977 173 V 1.007730 1.738307 174 V 1.017656 1.872806 175 V 1.019346 1.829598 176 V 1.051811 1.767548 177 V 1.062235 1.700677 178 V 1.069012 1.935184 179 V 1.078372 1.820260 180 V 1.098160 2.028853 181 V 1.105137 1.823908 182 V 1.122110 1.910834 183 V 1.129861 2.192500 184 V 1.147762 1.864993 185 V 1.168865 1.911449 186 V 1.181740 2.045187 187 V 1.184616 1.991292 188 V 1.189459 2.088244 189 V 1.212095 2.093597 190 V 1.231261 2.190913 191 V 1.238073 2.147578 192 V 1.258083 2.159153 193 V 1.264188 2.039255 194 V 1.286312 2.241995 195 V 1.289774 2.151338 196 V 1.305715 2.280862 197 V 1.315878 2.254218 198 V 1.323522 2.277117 199 V 1.334325 2.150374 200 V 1.340856 2.450167 201 V 1.348168 2.531004 202 V 1.372419 2.309224 203 V 1.388925 2.640499 204 V 1.397664 2.600759 205 V 1.404793 2.422657 206 V 1.426687 2.361357 207 V 1.446545 2.374232 208 V 1.457999 2.230908 209 V 1.463951 2.147218 210 V 1.471165 2.542721 211 V 1.492876 2.516508 212 V 1.512990 2.783640 213 V 1.529437 2.712457 214 V 1.585627 2.679081 215 V 1.630763 2.921159 216 V 1.650715 2.942588 217 V 1.670654 2.626214 218 V 1.689174 2.906018 219 V 1.700960 2.875832 220 V 1.712154 2.822593 221 V 1.725293 2.604431 222 V 1.749334 2.702835 223 V 1.752442 2.496332 224 V 1.768241 2.657759 225 V 1.778489 2.921560 226 V 1.788989 2.641504 227 V 1.800140 2.624494 228 V 1.824386 2.850427 229 V 1.846617 2.804847 230 V 1.861192 2.873833 231 V 1.901914 2.799576 232 V 1.930422 2.976539 233 V 1.944782 2.866619 234 V 1.953947 3.077150 235 V 1.994948 3.047438 236 V 2.007851 2.752558 237 V 2.039164 2.986603 238 V 2.073746 3.026105 239 V 2.093079 2.984287 240 V 2.118761 3.335481 241 V 2.167055 3.736604 242 V 2.184424 3.487800 243 V 2.198215 3.658538 244 V 2.205988 3.749351 245 V 2.229359 3.670682 246 V 2.241444 3.741727 247 V 2.245548 3.868932 248 V 2.268973 3.901224 249 V 2.288744 3.858211 250 V 2.319735 3.911245 251 V 2.340969 3.743869 252 V 2.363139 4.080267 253 V 2.371183 4.099921 254 V 2.383580 3.836143 255 V 2.401723 4.355013 256 V 2.417027 3.443946 257 V 2.448432 3.431015 258 V 2.449909 3.304940 259 V 2.474622 3.541671 260 V 2.498476 3.786239 261 V 2.523421 3.885068 262 V 2.542142 3.768561 263 V 2.568553 3.662561 264 V 2.624640 4.294409 265 V 2.635631 4.051384 266 V 2.642828 4.308110 267 V 2.675029 4.566079 268 V 2.703599 5.159428 269 V 2.734705 4.173531 270 V 2.744640 4.161623 271 V 2.758520 4.274512 272 V 2.765214 4.304252 273 V 2.775915 4.127388 274 V 2.780546 4.176930 275 V 2.800560 4.422809 276 V 2.865698 4.860584 277 V 2.877048 5.525043 278 V 2.885396 5.353221 279 V 2.893853 4.869913 280 V 2.899703 5.833852 281 V 2.932476 5.913207 282 V 2.936081 4.821590 283 V 2.977686 5.906664 284 V 2.990318 5.146151 285 V 3.008415 5.226319 286 V 3.040898 5.146220 287 V 3.064515 5.485460 288 V 3.081322 5.694382 289 V 3.107812 5.143966 290 V 3.125270 6.345951 291 V 3.159129 5.002623 292 V 3.181344 5.167448 293 V 3.189376 5.272026 294 V 3.200334 5.708540 295 V 3.243775 5.870009 296 V 3.253457 5.982786 297 V 3.261907 6.198920 298 V 3.277631 5.689563 299 V 3.304271 5.472872 300 V 3.310234 5.517338 301 V 3.328666 5.251267 302 V 3.336525 5.635286 303 V 3.378794 5.306820 304 V 3.387016 5.616564 305 V 3.408945 5.307270 306 V 3.426796 5.989013 307 V 3.432472 5.464013 308 V 3.436970 5.904821 309 V 3.446750 5.589773 310 V 3.455716 5.850915 311 V 3.468488 5.508466 312 V 3.499974 5.759481 313 V 3.507920 5.423894 314 V 3.520558 5.679905 315 V 3.525349 5.982343 316 V 3.535379 5.531947 317 V 3.546479 5.976764 318 V 3.577136 5.651267 319 V 3.584926 6.191363 320 V 3.595222 5.459583 321 V 3.611222 5.785807 322 V 3.618383 5.864152 323 V 3.630730 5.976210 324 V 3.642238 5.446967 325 V 3.665411 5.705803 326 V 3.666101 5.626245 327 V 3.675271 6.068170 328 V 3.685427 5.897774 329 V 3.702159 5.479904 330 V 3.719336 5.507898 331 V 3.737113 6.025354 332 V 3.759519 5.569529 333 V 3.778773 5.867078 334 V 3.823454 6.156625 335 V 3.834121 6.192252 336 V 3.848496 6.237077 337 V 3.899130 5.876983 338 V 3.921270 5.924320 339 V 3.948930 6.119493 340 V 3.976912 6.334467 341 V 4.009142 6.277099 342 V 4.060563 6.379774 343 V 4.106734 6.479365 344 V 4.120744 6.189169 345 V 4.138733 6.153212 346 V 4.151422 5.942356 347 V 4.199762 6.315899 348 V 4.209614 6.193849 349 V 4.215890 6.187593 350 V 4.229208 6.328745 351 V 4.240987 6.363590 352 V 4.285048 6.442158 353 V 4.300888 6.440227 354 V 4.481102 7.026172 355 V 4.522907 7.213603 356 V 4.561002 6.880694 357 V 4.679427 7.193597 358 V 4.701774 7.692399 359 V 4.842569 7.701500 360 V 4.953250 8.084883 361 V 5.137650 11.794843 362 V 5.320293 8.457484 363 V 5.425204 11.865143 364 V 5.766468 12.157532 365 V 6.903279 10.302633 366 V 7.010014 10.401316 367 V 7.066338 10.458976 368 V 7.191582 10.599362 369 V 7.352248 10.793816 370 V 23.668895 60.269469 371 V 23.897993 60.288764 372 V 23.927248 60.301482 373 V 24.005708 60.371411 374 V 24.038719 60.368952 375 V 24.038899 60.379893 376 V 24.126783 60.443097 377 V 24.149900 60.462191 378 V 24.197631 60.474489 379 V 24.255837 60.498886 380 V 49.994466 123.691264 Total kinetic energy from orbitals= 4.628140584188D+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: C10H14O Storage needed: 437764 in NPA, 582439 in NBO ( 33551057 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.03527 2 C 1 S Val( 2S) 1.01714 -0.22614 3 C 1 S Ryd( 3S) 0.00198 0.98876 4 C 1 S Ryd( 4S) 0.00021 1.09212 5 C 1 S Ryd( 5S) 0.00000 22.93900 6 C 1 px Val( 2p) 1.04634 -0.07920 7 C 1 px Ryd( 4p) 0.00151 0.61068 8 C 1 px Ryd( 3p) 0.00047 0.36314 9 C 1 px Ryd( 5p) 0.00017 3.34813 10 C 1 py Val( 2p) 1.12360 -0.09426 11 C 1 py Ryd( 4p) 0.00312 0.62090 12 C 1 py Ryd( 3p) 0.00028 0.38622 13 C 1 py Ryd( 5p) 0.00014 3.24957 14 C 1 pz Val( 2p) 1.19618 -0.09111 15 C 1 pz Ryd( 4p) 0.00179 0.61972 16 C 1 pz Ryd( 3p) 0.00015 0.24779 17 C 1 pz Ryd( 5p) 0.00006 3.23369 18 C 1 dxy Ryd( 3d) 0.00060 1.88469 19 C 1 dxy Ryd( 4d) 0.00019 3.27571 20 C 1 dxz Ryd( 3d) 0.00047 1.68436 21 C 1 dxz Ryd( 4d) 0.00007 2.73638 22 C 1 dyz Ryd( 3d) 0.00140 1.81098 23 C 1 dyz Ryd( 4d) 0.00009 3.09339 24 C 1 dx2y2 Ryd( 3d) 0.00090 1.84831 25 C 1 dx2y2 Ryd( 4d) 0.00025 3.27246 26 C 1 dz2 Ryd( 3d) 0.00116 1.83552 27 C 1 dz2 Ryd( 4d) 0.00009 3.07476 28 C 2 S Cor( 1S) 1.99938 -10.02381 29 C 2 S Val( 2S) 1.08406 -0.25088 30 C 2 S Ryd( 3S) 0.00069 0.72032 31 C 2 S Ryd( 4S) 0.00021 0.93111 32 C 2 S Ryd( 5S) 0.00000 23.21805 33 C 2 px Val( 2p) 1.16276 -0.09233 34 C 2 px Ryd( 4p) 0.00215 0.69471 35 C 2 px Ryd( 3p) 0.00027 0.21948 36 C 2 px Ryd( 5p) 0.00006 3.26477 37 C 2 py Val( 2p) 1.11496 -0.08761 38 C 2 py Ryd( 4p) 0.00115 0.51641 39 C 2 py Ryd( 3p) 0.00022 0.22698 40 C 2 py Ryd( 5p) 0.00010 3.25034 41 C 2 pz Val( 2p) 1.20298 -0.09246 42 C 2 pz Ryd( 4p) 0.00068 0.52479 43 C 2 pz Ryd( 3p) 0.00007 0.21501 44 C 2 pz Ryd( 5p) 0.00002 3.20495 45 C 2 dxy Ryd( 3d) 0.00096 1.92931 46 C 2 dxy Ryd( 4d) 0.00001 2.98731 47 C 2 dxz Ryd( 3d) 0.00025 1.66971 48 C 2 dxz Ryd( 4d) 0.00004 2.66066 49 C 2 dyz Ryd( 3d) 0.00139 1.90988 50 C 2 dyz Ryd( 4d) 0.00004 2.92395 51 C 2 dx2y2 Ryd( 3d) 0.00073 1.83025 52 C 2 dx2y2 Ryd( 4d) 0.00006 2.83445 53 C 2 dz2 Ryd( 3d) 0.00129 1.86838 54 C 2 dz2 Ryd( 4d) 0.00005 2.90710 55 H 3 S Val( 1S) 0.79502 0.03620 56 H 3 S Ryd( 2S) 0.00054 0.64278 57 H 3 S Ryd( 3S) 0.00010 2.14237 58 H 3 px Ryd( 2p) 0.00023 2.80768 59 H 3 py Ryd( 2p) 0.00010 2.12008 60 H 3 pz Ryd( 2p) 0.00010 1.95330 61 H 4 S Val( 1S) 0.80210 0.03242 62 H 4 S Ryd( 2S) 0.00091 0.66454 63 H 4 S Ryd( 3S) 0.00011 2.18770 64 H 4 px Ryd( 2p) 0.00012 2.03379 65 H 4 py Ryd( 2p) 0.00015 2.22765 66 H 4 pz Ryd( 2p) 0.00022 2.62602 67 H 5 S Val( 1S) 0.80115 0.03304 68 H 5 S Ryd( 2S) 0.00097 0.65564 69 H 5 S Ryd( 3S) 0.00011 2.18939 70 H 5 px Ryd( 2p) 0.00012 2.05972 71 H 5 py Ryd( 2p) 0.00018 2.40186 72 H 5 pz Ryd( 2p) 0.00018 2.43688 73 C 6 S Cor( 1S) 1.99902 -10.03447 74 C 6 S Val( 2S) 0.88630 -0.13422 75 C 6 S Ryd( 3S) 0.00080 0.98716 76 C 6 S Ryd( 4S) 0.00023 1.75071 77 C 6 S Ryd( 5S) 0.00001 21.08902 78 C 6 px Val( 2p) 1.05612 -0.04985 79 C 6 px Ryd( 4p) 0.00621 1.25538 80 C 6 px Ryd( 3p) 0.00040 0.89981 81 C 6 px Ryd( 5p) 0.00009 3.37517 82 C 6 py Val( 2p) 1.08122 -0.05249 83 C 6 py Ryd( 4p) 0.00407 1.00768 84 C 6 py Ryd( 3p) 0.00041 0.67960 85 C 6 py Ryd( 5p) 0.00017 3.55386 86 C 6 pz Val( 2p) 0.98333 -0.09755 87 C 6 pz Ryd( 4p) 0.00135 0.60448 88 C 6 pz Ryd( 3p) 0.00039 0.56832 89 C 6 pz Ryd( 5p) 0.00005 2.67560 90 C 6 dxy Ryd( 3d) 0.00070 2.03487 91 C 6 dxy Ryd( 4d) 0.00081 3.79154 92 C 6 dxz Ryd( 3d) 0.00030 1.16508 93 C 6 dxz Ryd( 4d) 0.00029 3.49885 94 C 6 dyz Ryd( 3d) 0.00025 1.27648 95 C 6 dyz Ryd( 4d) 0.00031 3.46723 96 C 6 dx2y2 Ryd( 3d) 0.00075 2.05103 97 C 6 dx2y2 Ryd( 4d) 0.00077 3.66595 98 C 6 dz2 Ryd( 3d) 0.00123 1.60968 99 C 6 dz2 Ryd( 4d) 0.00010 3.56118 100 C 7 S Cor( 1S) 1.99904 -10.02067 101 C 7 S Val( 2S) 0.93554 -0.14977 102 C 7 S Ryd( 4S) 0.00122 1.28045 103 C 7 S Ryd( 3S) 0.00013 1.03892 104 C 7 S Ryd( 5S) 0.00001 21.08047 105 C 7 px Val( 2p) 1.10841 -0.04914 106 C 7 px Ryd( 4p) 0.00406 1.15852 107 C 7 px Ryd( 3p) 0.00040 0.64315 108 C 7 px Ryd( 5p) 0.00015 3.45396 109 C 7 py Val( 2p) 1.13395 -0.04961 110 C 7 py Ryd( 4p) 0.00527 1.00954 111 C 7 py Ryd( 3p) 0.00029 0.60452 112 C 7 py Ryd( 5p) 0.00010 3.38435 113 C 7 pz Val( 2p) 1.01401 -0.10490 114 C 7 pz Ryd( 4p) 0.00128 0.54435 115 C 7 pz Ryd( 3p) 0.00052 0.38456 116 C 7 pz Ryd( 5p) 0.00002 2.83692 117 C 7 dxy Ryd( 3d) 0.00074 2.20117 118 C 7 dxy Ryd( 4d) 0.00082 3.63090 119 C 7 dxz Ryd( 3d) 0.00032 1.48263 120 C 7 dxz Ryd( 4d) 0.00014 3.04381 121 C 7 dyz Ryd( 3d) 0.00045 1.48514 122 C 7 dyz Ryd( 4d) 0.00006 3.04254 123 C 7 dx2y2 Ryd( 3d) 0.00082 2.16628 124 C 7 dx2y2 Ryd( 4d) 0.00027 3.58789 125 C 7 dz2 Ryd( 3d) 0.00122 1.84284 126 C 7 dz2 Ryd( 4d) 0.00008 3.28843 127 C 8 S Cor( 1S) 1.99905 -10.02091 128 C 8 S Val( 2S) 0.93696 -0.15077 129 C 8 S Ryd( 4S) 0.00149 1.23614 130 C 8 S Ryd( 3S) 0.00014 1.22476 131 C 8 S Ryd( 5S) 0.00001 21.00860 132 C 8 px Val( 2p) 1.07865 -0.04302 133 C 8 px Ryd( 4p) 0.00442 1.01474 134 C 8 px Ryd( 3p) 0.00033 0.55936 135 C 8 px Ryd( 5p) 0.00018 3.51112 136 C 8 py Val( 2p) 1.15571 -0.05211 137 C 8 py Ryd( 4p) 0.00668 1.07092 138 C 8 py Ryd( 3p) 0.00023 0.41940 139 C 8 py Ryd( 5p) 0.00008 3.49198 140 C 8 pz Val( 2p) 0.98650 -0.10300 141 C 8 pz Ryd( 4p) 0.00125 0.55513 142 C 8 pz Ryd( 3p) 0.00044 0.35284 143 C 8 pz Ryd( 5p) 0.00003 2.85207 144 C 8 dxy Ryd( 3d) 0.00079 2.05302 145 C 8 dxy Ryd( 4d) 0.00062 3.62996 146 C 8 dxz Ryd( 3d) 0.00025 1.39918 147 C 8 dxz Ryd( 4d) 0.00021 3.15253 148 C 8 dyz Ryd( 3d) 0.00045 1.35035 149 C 8 dyz Ryd( 4d) 0.00009 3.10652 150 C 8 dx2y2 Ryd( 3d) 0.00071 2.25305 151 C 8 dx2y2 Ryd( 4d) 0.00053 3.71088 152 C 8 dz2 Ryd( 3d) 0.00130 1.78458 153 C 8 dz2 Ryd( 4d) 0.00006 3.36085 154 C 9 S Cor( 1S) 1.99898 -10.03033 155 C 9 S Val( 2S) 0.89030 -0.13650 156 C 9 S Ryd( 3S) 0.00097 1.02704 157 C 9 S Ryd( 4S) 0.00017 1.39806 158 C 9 S Ryd( 5S) 0.00001 21.31955 159 C 9 px Val( 2p) 1.06073 -0.05489 160 C 9 px Ryd( 4p) 0.00581 1.25070 161 C 9 px Ryd( 3p) 0.00024 0.68454 162 C 9 px Ryd( 5p) 0.00010 3.60877 163 C 9 py Val( 2p) 1.08594 -0.05615 164 C 9 py Ryd( 4p) 0.00442 1.03628 165 C 9 py Ryd( 3p) 0.00033 0.58005 166 C 9 py Ryd( 5p) 0.00021 3.72982 167 C 9 pz Val( 2p) 1.02116 -0.10184 168 C 9 pz Ryd( 4p) 0.00190 0.59554 169 C 9 pz Ryd( 3p) 0.00042 0.43781 170 C 9 pz Ryd( 5p) 0.00003 2.89920 171 C 9 dxy Ryd( 3d) 0.00074 2.04643 172 C 9 dxy Ryd( 4d) 0.00072 3.79894 173 C 9 dxz Ryd( 3d) 0.00039 1.18841 174 C 9 dxz Ryd( 4d) 0.00022 3.51250 175 C 9 dyz Ryd( 3d) 0.00023 1.28062 176 C 9 dyz Ryd( 4d) 0.00031 3.46692 177 C 9 dx2y2 Ryd( 3d) 0.00073 2.07481 178 C 9 dx2y2 Ryd( 4d) 0.00076 3.65133 179 C 9 dz2 Ryd( 3d) 0.00140 1.61685 180 C 9 dz2 Ryd( 4d) 0.00008 3.56287 181 C 10 S Cor( 1S) 1.99904 -10.02391 182 C 10 S Val( 2S) 0.93538 -0.15320 183 C 10 S Ryd( 3S) 0.00141 1.18618 184 C 10 S Ryd( 4S) 0.00012 1.34102 185 C 10 S Ryd( 5S) 0.00001 20.85435 186 C 10 px Val( 2p) 1.10826 -0.05139 187 C 10 px Ryd( 4p) 0.00399 1.17476 188 C 10 px Ryd( 3p) 0.00036 0.60774 189 C 10 px Ryd( 5p) 0.00014 3.44984 190 C 10 py Val( 2p) 1.13447 -0.05133 191 C 10 py Ryd( 4p) 0.00548 1.00199 192 C 10 py Ryd( 3p) 0.00031 0.57688 193 C 10 py Ryd( 5p) 0.00011 3.41262 194 C 10 pz Val( 2p) 1.00341 -0.10697 195 C 10 pz Ryd( 4p) 0.00115 0.54800 196 C 10 pz Ryd( 3p) 0.00052 0.36334 197 C 10 pz Ryd( 5p) 0.00002 2.83975 198 C 10 dxy Ryd( 3d) 0.00076 2.17593 199 C 10 dxy Ryd( 4d) 0.00082 3.64855 200 C 10 dxz Ryd( 3d) 0.00032 1.44563 201 C 10 dxz Ryd( 4d) 0.00015 3.07197 202 C 10 dyz Ryd( 3d) 0.00044 1.45492 203 C 10 dyz Ryd( 4d) 0.00008 3.07983 204 C 10 dx2y2 Ryd( 3d) 0.00074 2.15310 205 C 10 dx2y2 Ryd( 4d) 0.00033 3.60609 206 C 10 dz2 Ryd( 3d) 0.00123 1.82225 207 C 10 dz2 Ryd( 4d) 0.00008 3.31673 208 C 11 S Cor( 1S) 1.99904 -10.02158 209 C 11 S Val( 2S) 0.93461 -0.15134 210 C 11 S Ryd( 4S) 0.00128 1.35226 211 C 11 S Ryd( 3S) 0.00012 0.81673 212 C 11 S Ryd( 5S) 0.00001 21.32109 213 C 11 px Val( 2p) 1.07984 -0.04640 214 C 11 px Ryd( 4p) 0.00430 0.98963 215 C 11 px Ryd( 3p) 0.00043 0.62362 216 C 11 px Ryd( 5p) 0.00018 3.49730 217 C 11 py Val( 2p) 1.15065 -0.05535 218 C 11 py Ryd( 4p) 0.00629 1.07750 219 C 11 py Ryd( 3p) 0.00027 0.39942 220 C 11 py Ryd( 5p) 0.00009 3.46891 221 C 11 pz Val( 2p) 1.01311 -0.10583 222 C 11 pz Ryd( 4p) 0.00122 0.54530 223 C 11 pz Ryd( 3p) 0.00045 0.33697 224 C 11 pz Ryd( 5p) 0.00003 2.84413 225 C 11 dxy Ryd( 3d) 0.00080 2.02907 226 C 11 dxy Ryd( 4d) 0.00066 3.63283 227 C 11 dxz Ryd( 3d) 0.00025 1.37843 228 C 11 dxz Ryd( 4d) 0.00021 3.15866 229 C 11 dyz Ryd( 3d) 0.00043 1.32700 230 C 11 dyz Ryd( 4d) 0.00008 3.12571 231 C 11 dx2y2 Ryd( 3d) 0.00073 2.22521 232 C 11 dx2y2 Ryd( 4d) 0.00054 3.71326 233 C 11 dz2 Ryd( 3d) 0.00128 1.76548 234 C 11 dz2 Ryd( 4d) 0.00005 3.37400 235 H 12 S Val( 1S) 0.79768 0.04416 236 H 12 S Ryd( 2S) 0.00083 1.30832 237 H 12 S Ryd( 3S) 0.00014 1.80117 238 H 12 px Ryd( 2p) 0.00010 2.64664 239 H 12 py Ryd( 2p) 0.00037 2.85293 240 H 12 pz Ryd( 2p) 0.00020 1.97443 241 H 13 S Val( 1S) 0.79217 0.04993 242 H 13 S Ryd( 2S) 0.00074 1.26572 243 H 13 S Ryd( 3S) 0.00017 1.77172 244 H 13 px Ryd( 2p) 0.00018 2.73170 245 H 13 py Ryd( 2p) 0.00031 2.80571 246 H 13 pz Ryd( 2p) 0.00020 1.98066 247 C 14 S Cor( 1S) 1.99909 -10.09952 248 C 14 S Val( 2S) 0.93922 -0.21226 249 C 14 S Ryd( 4S) 0.00180 1.11603 250 C 14 S Ryd( 3S) 0.00023 0.90238 251 C 14 S Ryd( 5S) 0.00001 23.13620 252 C 14 px Val( 2p) 1.01723 -0.07931 253 C 14 px Ryd( 4p) 0.00290 0.89251 254 C 14 px Ryd( 3p) 0.00065 0.72876 255 C 14 px Ryd( 5p) 0.00013 2.68295 256 C 14 py Val( 2p) 0.93161 -0.08274 257 C 14 py Ryd( 4p) 0.00765 0.93902 258 C 14 py Ryd( 3p) 0.00060 0.77277 259 C 14 py Ryd( 5p) 0.00008 2.60573 260 C 14 pz Val( 2p) 0.97838 -0.09105 261 C 14 pz Ryd( 4p) 0.00178 0.81533 262 C 14 pz Ryd( 3p) 0.00062 0.75765 263 C 14 pz Ryd( 5p) 0.00008 2.69811 264 C 14 dxy Ryd( 3d) 0.00098 1.90824 265 C 14 dxy Ryd( 4d) 0.00039 3.28750 266 C 14 dxz Ryd( 3d) 0.00088 1.74571 267 C 14 dxz Ryd( 4d) 0.00015 2.82058 268 C 14 dyz Ryd( 3d) 0.00199 1.88456 269 C 14 dyz Ryd( 4d) 0.00042 3.06580 270 C 14 dx2y2 Ryd( 3d) 0.00124 1.86776 271 C 14 dx2y2 Ryd( 4d) 0.00031 3.28730 272 C 14 dz2 Ryd( 3d) 0.00211 1.87622 273 C 14 dz2 Ryd( 4d) 0.00021 3.08394 274 C 15 S Cor( 1S) 1.99933 -10.02042 275 C 15 S Val( 2S) 1.09161 -0.25166 276 C 15 S Ryd( 3S) 0.00069 0.77931 277 C 15 S Ryd( 4S) 0.00020 0.80610 278 C 15 S Ryd( 5S) 0.00000 23.31998 279 C 15 px Val( 2p) 1.17422 -0.09478 280 C 15 px Ryd( 4p) 0.00211 0.72077 281 C 15 px Ryd( 3p) 0.00035 0.34163 282 C 15 px Ryd( 5p) 0.00005 3.14634 283 C 15 py Val( 2p) 1.11601 -0.09173 284 C 15 py Ryd( 4p) 0.00177 0.53625 285 C 15 py Ryd( 3p) 0.00019 0.35312 286 C 15 py Ryd( 5p) 0.00008 3.15323 287 C 15 pz Val( 2p) 1.20219 -0.09406 288 C 15 pz Ryd( 4p) 0.00131 0.55511 289 C 15 pz Ryd( 3p) 0.00011 0.33746 290 C 15 pz Ryd( 5p) 0.00002 3.09850 291 C 15 dxy Ryd( 3d) 0.00112 1.80490 292 C 15 dxy Ryd( 4d) 0.00004 3.13122 293 C 15 dxz Ryd( 3d) 0.00043 1.53877 294 C 15 dxz Ryd( 4d) 0.00007 2.80105 295 C 15 dyz Ryd( 3d) 0.00124 1.76669 296 C 15 dyz Ryd( 4d) 0.00011 3.09771 297 C 15 dx2y2 Ryd( 3d) 0.00079 1.68825 298 C 15 dx2y2 Ryd( 4d) 0.00008 3.00615 299 C 15 dz2 Ryd( 3d) 0.00141 1.73978 300 C 15 dz2 Ryd( 4d) 0.00005 3.07268 301 H 16 S Val( 1S) 0.78443 0.04504 302 H 16 S Ryd( 2S) 0.00074 0.86876 303 H 16 S Ryd( 3S) 0.00014 1.91617 304 H 16 px Ryd( 2p) 0.00023 2.82206 305 H 16 py Ryd( 2p) 0.00012 2.15047 306 H 16 pz Ryd( 2p) 0.00009 1.96310 307 H 17 S Val( 1S) 0.79477 0.03044 308 H 17 S Ryd( 2S) 0.00073 0.76590 309 H 17 S Ryd( 3S) 0.00013 2.07253 310 H 17 px Ryd( 2p) 0.00013 2.07235 311 H 17 py Ryd( 2p) 0.00018 2.43411 312 H 17 pz Ryd( 2p) 0.00018 2.44401 313 H 18 S Val( 1S) 0.80455 0.02619 314 H 18 S Ryd( 2S) 0.00143 0.79829 315 H 18 S Ryd( 3S) 0.00010 2.04618 316 H 18 px Ryd( 2p) 0.00012 2.04125 317 H 18 py Ryd( 2p) 0.00017 2.22774 318 H 18 pz Ryd( 2p) 0.00022 2.62984 319 O 19 S Cor( 1S) 1.99980 -18.91428 320 O 19 S Val( 2S) 1.68481 -0.89784 321 O 19 S Ryd( 3S) 0.00050 1.33566 322 O 19 S Ryd( 4S) 0.00023 2.05134 323 O 19 S Ryd( 5S) 0.00000 49.48718 324 O 19 px Val( 2p) 1.88781 -0.29667 325 O 19 px Ryd( 3p) 0.00271 0.64977 326 O 19 px Ryd( 4p) 0.00016 1.08987 327 O 19 px Ryd( 5p) 0.00001 5.00293 328 O 19 py Val( 2p) 1.72608 -0.29948 329 O 19 py Ryd( 3p) 0.00174 0.61275 330 O 19 py Ryd( 4p) 0.00034 1.04737 331 O 19 py Ryd( 5p) 0.00002 5.01572 332 O 19 pz Val( 2p) 1.42725 -0.26937 333 O 19 pz Ryd( 3p) 0.00282 0.68541 334 O 19 pz Ryd( 4p) 0.00026 1.05052 335 O 19 pz Ryd( 5p) 0.00001 5.17950 336 O 19 dxy Ryd( 3d) 0.00157 2.10729 337 O 19 dxy Ryd( 4d) 0.00001 6.91059 338 O 19 dxz Ryd( 3d) 0.00050 2.21162 339 O 19 dxz Ryd( 4d) 0.00003 6.95068 340 O 19 dyz Ryd( 3d) 0.00102 2.30627 341 O 19 dyz Ryd( 4d) 0.00004 7.10530 342 O 19 dx2y2 Ryd( 3d) 0.00161 2.09381 343 O 19 dx2y2 Ryd( 4d) 0.00003 6.88516 344 O 19 dz2 Ryd( 3d) 0.00073 2.42415 345 O 19 dz2 Ryd( 4d) 0.00004 7.08424 346 H 20 S Val( 1S) 0.53808 0.11946 347 H 20 S Ryd( 2S) 0.00083 0.87825 348 H 20 S Ryd( 3S) 0.00044 1.97988 349 H 20 px Ryd( 2p) 0.00141 1.83427 350 H 20 py Ryd( 2p) 0.00106 1.89440 351 H 20 pz Ryd( 2p) 0.00066 2.68358 352 H 21 S Val( 1S) 0.81565 0.01996 353 H 21 S Ryd( 2S) 0.00217 0.43790 354 H 21 S Ryd( 3S) 0.00016 2.36043 355 H 21 px Ryd( 2p) 0.00016 2.25692 356 H 21 py Ryd( 2p) 0.00021 2.37971 357 H 21 pz Ryd( 2p) 0.00026 2.80655 358 H 22 S Val( 1S) 0.78558 0.05778 359 H 22 S Ryd( 2S) 0.00081 1.38262 360 H 22 S Ryd( 3S) 0.00017 1.70087 361 H 22 px Ryd( 2p) 0.00011 2.66818 362 H 22 py Ryd( 2p) 0.00036 2.86563 363 H 22 pz Ryd( 2p) 0.00019 1.98856 364 H 23 S Val( 1S) 0.79218 0.05276 365 H 23 S Ryd( 2S) 0.00080 1.27366 366 H 23 S Ryd( 3S) 0.00015 1.78681 367 H 23 px Ryd( 2p) 0.00017 2.73230 368 H 23 py Ryd( 2p) 0.00032 2.80553 369 H 23 pz Ryd( 2p) 0.00021 1.97826 370 H 24 S Val( 1S) 0.79367 0.03061 371 H 24 S Ryd( 2S) 0.00123 0.74677 372 H 24 S Ryd( 3S) 0.00012 2.19641 373 H 24 px Ryd( 2p) 0.00014 2.21080 374 H 24 py Ryd( 2p) 0.00018 2.34266 375 H 24 pz Ryd( 2p) 0.00022 2.63661 376 H 25 S Val( 1S) 0.79225 0.03062 377 H 25 S Ryd( 2S) 0.00122 0.74380 378 H 25 S Ryd( 3S) 0.00012 2.19532 379 H 25 px Ryd( 2p) 0.00015 2.23676 380 H 25 py Ryd( 2p) 0.00022 2.47812 381 H 25 pz Ryd( 2p) 0.00018 2.46840 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 14 Population inversion found on atom C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39760 1.99923 4.38326 0.01511 6.39760 C 2 -0.57458 1.99938 4.56475 0.01045 6.57458 H 3 0.20390 0.00000 0.79502 0.00108 0.79610 H 4 0.19638 0.00000 0.80210 0.00151 0.80362 H 5 0.19728 0.00000 0.80115 0.00157 0.80272 C 6 -0.02566 1.99902 4.00696 0.01968 6.02566 C 7 -0.20934 1.99904 4.19191 0.01839 6.20934 C 8 -0.17716 1.99905 4.15783 0.02029 6.17716 C 9 -0.07730 1.99898 4.05814 0.02018 6.07730 C 10 -0.19912 1.99904 4.18152 0.01856 6.19912 C 11 -0.19695 1.99904 4.17821 0.01970 6.19695 H 12 0.20068 0.00000 0.79768 0.00165 0.79932 H 13 0.20624 0.00000 0.79217 0.00160 0.79376 C 14 0.10928 1.99909 3.86644 0.02519 5.89072 C 15 -0.59559 1.99933 4.58404 0.01222 6.59559 H 16 0.21424 0.00000 0.78443 0.00133 0.78576 H 17 0.20389 0.00000 0.79477 0.00134 0.79611 H 18 0.19342 0.00000 0.80455 0.00203 0.80658 O 19 -0.74013 1.99980 6.72595 0.01438 8.74013 H 20 0.45752 0.00000 0.53808 0.00439 0.54248 H 21 0.18138 0.00000 0.81565 0.00297 0.81862 H 22 0.21278 0.00000 0.78558 0.00164 0.78722 H 23 0.20618 0.00000 0.79218 0.00164 0.79382 H 24 0.20442 0.00000 0.79367 0.00190 0.79558 H 25 0.20586 0.00000 0.79225 0.00189 0.79414 ======================================================================= * Total * 0.00000 21.99100 59.78829 0.22071 82.00000 Natural Population -------------------------------------------------------- Core 21.99100 ( 99.9591% of 22) Valence 59.78829 ( 99.6471% of 60) Natural Minimal Basis 81.77929 ( 99.7308% of 82) Natural Rydberg Basis 0.22071 ( 0.2692% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.37)4p( 0.01) C 2 [core]2S( 1.08)2p( 3.48) H 3 1S( 0.80) H 4 1S( 0.80) H 5 1S( 0.80) C 6 [core]2S( 0.89)2p( 3.12)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 9 [core]2S( 0.89)2p( 3.17)4p( 0.01) C 10 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 11 [core]2S( 0.93)2p( 3.24)4p( 0.01) H 12 1S( 0.80) H 13 1S( 0.79) C 14 [core]2S( 0.94)2p( 2.93)3d( 0.01)4p( 0.01) C 15 [core]2S( 1.09)2p( 3.49)4p( 0.01) H 16 1S( 0.78) H 17 1S( 0.79) H 18 1S( 0.80) O 19 [core]2S( 1.68)2p( 5.04)3p( 0.01)3d( 0.01) H 20 1S( 0.54) H 21 1S( 0.82) H 22 1S( 0.79) H 23 1S( 0.79) H 24 1S( 0.79) H 25 1S( 0.79) 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 78.46523 3.53477 11 25 0 5 3 3 0.45 2(2) 1.90 78.46523 3.53477 11 25 0 5 3 3 0.45 3(1) 1.80 78.46523 3.53477 11 25 0 5 3 3 0.45 4(2) 1.80 78.46523 3.53477 11 25 0 5 3 3 0.45 5(1) 1.70 78.46523 3.53477 11 25 0 5 3 3 0.45 6(2) 1.70 78.46523 3.53477 11 25 0 5 3 3 0.45 7(1) 1.60 80.39766 1.60234 11 28 0 2 0 3 0.44 8(2) 1.60 79.78968 2.21032 11 27 0 3 1 3 0.40 9(3) 1.60 80.39766 1.60234 11 28 0 2 0 3 0.44 10(4) 1.60 80.39357 1.60643 11 28 0 2 0 3 0.45 11(5) 1.60 79.78968 2.21032 11 27 0 3 1 3 0.40 12(6) 1.60 80.39766 1.60234 11 28 0 2 0 3 0.44 13(7) 1.60 80.39357 1.60643 11 28 0 2 0 3 0.45 14(8) 1.60 79.78968 2.21032 11 27 0 3 1 3 0.40 15(9) 1.60 80.39766 1.60234 11 28 0 2 0 3 0.44 16(1) 1.50 80.39766 1.60234 11 28 0 2 0 3 0.44 17(2) 1.50 79.78968 2.21032 11 27 0 3 1 3 0.40 18(3) 1.50 80.39766 1.60234 11 28 0 2 0 3 0.44 19(4) 1.50 80.39357 1.60643 11 28 0 2 0 3 0.45 20(5) 1.50 79.78968 2.21032 11 27 0 3 1 3 0.40 21(6) 1.50 80.39766 1.60234 11 28 0 2 0 3 0.44 22(7) 1.50 80.39357 1.60643 11 28 0 2 0 3 0.45 23(8) 1.50 79.78968 2.21032 11 27 0 3 1 3 0.40 24(9) 1.50 80.39766 1.60234 11 28 0 2 0 3 0.44 25(1) 1.60 80.39766 1.60234 11 28 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 21.99101 ( 99.959% of 22) Valence Lewis 58.40665 ( 97.344% of 60) ================== ============================ Total Lewis 80.39766 ( 98.046% of 82) ----------------------------------------------------- Valence non-Lewis 1.45552 ( 1.775% of 82) Rydberg non-Lewis 0.14682 ( 0.179% of 82) ================== ============================ Total non-Lewis 1.60234 ( 1.954% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99052) BD ( 1) C 1 - C 2 ( 50.87%) 0.7133* C 1 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.06%) 0.0001 0.5341 0.0261 0.0013 -0.0002 -0.4906 0.0239 0.0072 0.0026 -0.6857 -0.0038 0.0091 0.0006 -0.0434 -0.0024 0.0006 0.0001 0.0164 0.0027 0.0009 0.0005 0.0027 -0.0007 -0.0106 0.0008 -0.0131 0.0019 ( 49.13%) 0.7009* C 2 s( 29.69%)p 2.37( 70.22%)d 0.00( 0.09%) 0.0002 0.5445 0.0204 0.0010 0.0000 0.5048 0.0061 -0.0103 -0.0019 0.6672 -0.0185 -0.0113 0.0009 0.0397 -0.0023 -0.0005 0.0002 0.0236 -0.0010 0.0011 0.0002 0.0022 -0.0004 -0.0062 0.0005 -0.0162 0.0024 2. (1.97836) BD ( 1) C 1 - C 6 ( 49.48%) 0.7034* C 1 s( 29.14%)p 2.43( 70.76%)d 0.00( 0.10%) 0.0003 0.5396 0.0113 -0.0020 0.0003 0.8225 -0.0061 -0.0118 -0.0033 -0.1645 -0.0086 -0.0021 -0.0031 -0.0615 -0.0005 0.0003 -0.0001 -0.0118 0.0015 -0.0042 0.0005 0.0013 -0.0008 0.0236 0.0007 -0.0167 0.0033 ( 50.52%) 0.7108* C 6 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) -0.0001 0.5613 0.0046 -0.0022 -0.0010 -0.8173 -0.0114 -0.0083 0.0034 0.1148 -0.0014 0.0017 -0.0001 0.0559 0.0007 0.0006 -0.0002 -0.0020 -0.0033 -0.0015 -0.0014 0.0030 -0.0012 0.0049 0.0131 -0.0128 -0.0029 3. (1.96941) BD ( 1) C 1 - H 24 ( 60.18%) 0.7757* C 1 s( 21.23%)p 3.71( 78.68%)d 0.00( 0.09%) -0.0002 0.4604 -0.0177 0.0002 0.0000 -0.1596 0.0075 -0.0041 -0.0014 0.4239 0.0026 0.0032 -0.0006 0.7625 0.0112 0.0073 0.0031 -0.0017 -0.0021 -0.0054 -0.0008 0.0215 0.0007 -0.0035 -0.0033 0.0193 0.0014 ( 39.82%) 0.6310* H 24 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0021 0.0000 0.0025 -0.0096 -0.0139 4. (1.96754) BD ( 1) C 1 - H 25 ( 60.24%) 0.7761* C 1 s( 21.15%)p 3.72( 78.76%)d 0.00( 0.09%) -0.0001 0.4595 -0.0181 0.0008 0.0000 -0.2355 0.0061 -0.0042 -0.0016 0.5662 0.0042 0.0047 0.0004 -0.6413 -0.0106 -0.0060 -0.0030 -0.0062 -0.0021 0.0084 0.0007 -0.0252 -0.0001 -0.0075 -0.0032 0.0097 0.0011 ( 39.76%) 0.6306* H 25 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0022 0.0000 0.0038 -0.0123 0.0112 5. (1.98812) BD ( 1) C 2 - H 3 ( 60.16%) 0.7756* C 2 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0001 -0.4825 0.0046 -0.0015 -0.0002 0.8385 0.0040 0.0077 -0.0005 -0.2365 -0.0152 0.0000 -0.0002 -0.0831 -0.0019 -0.0005 0.0000 0.0145 0.0013 0.0048 0.0001 -0.0021 0.0006 -0.0199 -0.0020 0.0167 -0.0020 ( 39.84%) 0.6312* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0002 -0.0148 0.0032 0.0013 6. (1.98885) BD ( 1) C 2 - H 4 ( 59.93%) 0.7742* C 2 s( 23.52%)p 3.25( 76.38%)d 0.00( 0.10%) 0.0000 -0.4849 0.0066 0.0012 0.0001 -0.0861 -0.0123 0.0024 0.0010 0.4146 -0.0077 -0.0002 -0.0007 0.7644 0.0046 0.0025 0.0013 0.0032 0.0003 0.0070 -0.0017 -0.0215 -0.0010 0.0045 0.0003 -0.0206 -0.0006 ( 40.07%) 0.6330* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0001 0.0002 -0.0077 -0.0136 7. (1.98894) BD ( 1) C 2 - H 5 ( 59.98%) 0.7745* C 2 s( 23.52%)p 3.25( 76.38%)d 0.00( 0.10%) 0.0000 -0.4850 0.0072 0.0012 0.0001 -0.1811 -0.0131 0.0014 0.0007 0.5700 -0.0068 0.0007 -0.0003 -0.6371 -0.0046 -0.0028 -0.0015 0.0081 0.0003 -0.0103 0.0015 0.0251 0.0010 0.0086 0.0007 -0.0095 -0.0006 ( 40.02%) 0.6326* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0001 0.0021 -0.0104 0.0114 8. (1.97255) BD ( 1) C 6 - C 7 ( 50.55%) 0.7110* C 6 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) 0.0000 0.5861 -0.0052 0.0023 0.0005 0.2882 0.0141 0.0038 -0.0003 -0.7429 0.0121 -0.0074 0.0001 -0.1430 0.0017 -0.0016 0.0000 -0.0087 -0.0112 -0.0026 -0.0018 0.0055 0.0039 -0.0034 -0.0119 -0.0135 -0.0041 ( 49.45%) 0.7032* C 7 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5984 0.0054 0.0012 0.0013 -0.3356 0.0280 0.0017 0.0031 0.7122 0.0012 -0.0133 0.0024 0.1410 -0.0010 -0.0024 0.0003 -0.0089 -0.0090 -0.0028 -0.0012 0.0106 0.0002 -0.0161 -0.0043 -0.0234 0.0035 9. (1.97302) BD ( 1) C 6 - C 11 ( 50.55%) 0.7110* C 6 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) 0.0000 0.5836 -0.0019 -0.0004 0.0004 0.4961 0.0115 0.0033 -0.0001 0.6358 -0.0175 0.0050 0.0002 0.0883 -0.0039 0.0008 0.0001 0.0108 0.0159 0.0003 0.0026 0.0050 0.0010 0.0004 -0.0038 -0.0189 -0.0034 ( 49.45%) 0.7032* C 11 s( 36.12%)p 1.77( 63.77%)d 0.00( 0.11%) 0.0001 0.6010 -0.0056 0.0006 0.0009 -0.5216 0.0284 0.0063 0.0018 -0.5986 -0.0092 0.0121 -0.0023 -0.0784 -0.0031 0.0017 -0.0005 0.0152 0.0109 0.0010 0.0020 0.0083 -0.0012 -0.0088 -0.0002 -0.0245 0.0023 10. (1.64417) BD ( 2) C 6 - C 11 ( 48.93%) 0.6995* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0006 0.0000 -0.0001 0.0438 -0.0004 -0.0006 0.0000 -0.1717 -0.0010 0.0032 -0.0010 0.9838 0.0060 -0.0170 0.0053 -0.0024 -0.0013 0.0148 0.0093 0.0007 0.0063 0.0014 0.0016 -0.0002 0.0010 ( 51.07%) 0.7146* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 0.0009 -0.0002 0.0002 0.0481 0.0005 0.0002 0.0004 -0.1708 -0.0024 -0.0031 -0.0008 0.9838 0.0109 0.0168 0.0038 -0.0006 0.0004 -0.0006 -0.0026 -0.0151 -0.0049 -0.0028 -0.0008 -0.0045 -0.0014 11. (1.97700) BD ( 1) C 7 - C 8 ( 50.12%) 0.7080* C 7 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5990 0.0162 -0.0016 0.0000 0.7873 -0.0107 -0.0114 0.0013 -0.1215 0.0416 -0.0033 0.0013 -0.0563 0.0080 0.0001 0.0002 0.0017 -0.0044 -0.0026 -0.0008 0.0042 -0.0027 0.0185 0.0088 -0.0241 0.0039 ( 49.88%) 0.7063* C 8 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 0.5997 -0.0174 -0.0005 0.0003 -0.7918 0.0203 0.0105 -0.0008 0.0820 0.0399 -0.0057 0.0008 0.0565 0.0058 -0.0015 0.0003 -0.0100 -0.0013 -0.0047 -0.0006 0.0056 -0.0028 0.0147 0.0104 -0.0242 0.0029 12. (1.66835) BD ( 2) C 7 - C 8 ( 51.16%) 0.7152* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0016 0.0003 0.0003 -0.0002 0.0449 0.0007 0.0012 0.0004 -0.1722 -0.0024 -0.0029 -0.0005 0.9836 0.0131 0.0202 0.0013 -0.0013 -0.0014 0.0115 0.0070 0.0085 -0.0006 0.0017 0.0004 0.0019 -0.0009 ( 48.84%) 0.6989* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0051 0.0007 0.0000 0.0002 0.0485 -0.0007 0.0001 -0.0005 -0.1724 -0.0001 -0.0028 -0.0001 0.9834 0.0109 0.0189 0.0021 0.0028 0.0012 -0.0090 -0.0079 0.0106 0.0016 0.0016 -0.0001 0.0044 0.0011 13. (1.97788) BD ( 1) C 7 - H 23 ( 60.39%) 0.7771* C 7 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) 0.0004 -0.5302 0.0172 0.0000 0.0013 0.5127 0.0103 -0.0027 -0.0019 0.6682 0.0053 0.0005 -0.0013 0.0927 0.0005 0.0002 0.0000 -0.0143 -0.0102 -0.0018 -0.0017 -0.0025 -0.0012 0.0022 0.0041 0.0087 0.0034 ( 39.61%) 0.6293* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 -0.0121 -0.0169 -0.0024 14. (1.97231) BD ( 1) C 8 - C 9 ( 49.31%) 0.7022* C 8 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.11%) 0.0001 0.5989 -0.0068 -0.0003 0.0008 0.5221 -0.0257 -0.0061 -0.0017 0.5999 0.0102 -0.0110 0.0026 0.0824 0.0043 -0.0009 0.0006 0.0150 0.0107 0.0011 0.0021 0.0085 -0.0013 -0.0087 -0.0002 -0.0248 0.0031 ( 50.69%) 0.7119* C 9 s( 34.15%)p 1.93( 65.77%)d 0.00( 0.08%) 0.0000 0.5844 0.0033 -0.0006 0.0003 -0.4956 -0.0060 -0.0042 -0.0005 -0.6358 0.0181 -0.0039 -0.0013 -0.0853 0.0055 -0.0005 -0.0002 0.0106 0.0155 0.0006 0.0026 0.0051 0.0008 0.0011 -0.0041 -0.0205 -0.0025 15. (1.97777) BD ( 1) C 8 - H 22 ( 60.70%) 0.7791* C 8 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) 0.0004 -0.5288 -0.0197 -0.0006 0.0011 -0.3090 -0.0085 0.0012 0.0022 0.7758 0.0100 0.0019 -0.0018 0.1485 0.0036 0.0003 -0.0002 0.0089 0.0081 0.0026 0.0008 -0.0051 -0.0023 0.0086 0.0084 0.0087 0.0029 ( 39.30%) 0.6269* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0008 0.0081 -0.0188 -0.0026 16. (1.97294) BD ( 1) C 9 - C 10 ( 50.52%) 0.7108* C 9 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.07%) 0.0000 0.5901 0.0064 0.0008 0.0002 -0.2814 -0.0111 -0.0027 -0.0001 0.7423 -0.0165 0.0054 0.0012 0.1433 -0.0023 -0.0003 0.0005 -0.0087 -0.0108 -0.0033 -0.0015 0.0064 0.0036 -0.0045 -0.0118 -0.0160 -0.0030 ( 49.48%) 0.7034* C 10 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5990 0.0063 -0.0003 0.0011 0.3373 -0.0273 -0.0022 -0.0028 -0.7113 -0.0030 0.0127 -0.0025 -0.1395 0.0018 0.0030 -0.0003 -0.0078 -0.0094 -0.0028 -0.0011 0.0105 0.0003 -0.0145 -0.0053 -0.0234 0.0033 17. (1.66120) BD ( 2) C 9 - C 10 ( 50.73%) 0.7122* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0000 -0.0033 0.0016 0.0001 0.0496 0.0060 -0.0013 0.0000 -0.1709 0.0005 0.0014 0.0001 0.9837 0.0070 -0.0162 0.0016 -0.0008 0.0020 -0.0108 -0.0066 0.0046 0.0077 0.0034 0.0004 0.0059 0.0020 ( 49.27%) 0.7019* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0003 -0.0030 0.0005 0.0004 0.0497 0.0008 0.0022 -0.0006 -0.1696 -0.0043 -0.0028 -0.0006 0.9839 0.0098 0.0166 0.0028 -0.0009 -0.0003 -0.0010 -0.0005 -0.0152 -0.0049 -0.0040 0.0002 -0.0034 -0.0023 18. (1.97728) BD ( 1) C 9 - C 14 ( 50.69%) 0.7120* C 9 s( 30.95%)p 2.23( 69.01%)d 0.00( 0.04%) -0.0001 0.5563 -0.0072 0.0004 -0.0005 0.8196 0.0154 0.0090 -0.0018 -0.1193 0.0012 -0.0001 0.0003 -0.0621 -0.0002 0.0025 -0.0005 -0.0024 -0.0040 -0.0006 -0.0013 0.0015 -0.0008 0.0095 0.0123 -0.0110 -0.0035 ( 49.31%) 0.7022* C 14 s( 29.67%)p 2.37( 70.23%)d 0.00( 0.10%) 0.0003 0.5447 -0.0026 0.0020 0.0009 -0.8201 -0.0058 0.0017 -0.0023 0.1523 0.0021 -0.0002 0.0023 0.0796 0.0083 -0.0009 0.0005 -0.0101 0.0002 -0.0068 0.0013 0.0039 -0.0006 0.0235 0.0020 -0.0156 0.0026 19. (1.97686) BD ( 1) C 10 - C 11 ( 50.09%) 0.7077* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 0.5992 0.0168 -0.0006 0.0002 -0.7872 0.0113 0.0111 -0.0010 0.1198 -0.0416 0.0035 -0.0013 0.0605 -0.0081 -0.0003 -0.0002 0.0013 -0.0040 -0.0028 -0.0008 0.0041 -0.0025 0.0172 0.0097 -0.0241 0.0034 ( 49.91%) 0.7065* C 11 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.11%) 0.0000 0.5999 -0.0167 -0.0005 0.0003 0.7920 -0.0204 -0.0102 0.0008 -0.0805 -0.0393 0.0064 -0.0011 -0.0528 -0.0057 0.0016 -0.0002 -0.0107 -0.0010 -0.0047 -0.0005 0.0057 -0.0027 0.0145 0.0108 -0.0248 0.0028 20. (1.97770) BD ( 1) C 10 - H 13 ( 60.38%) 0.7771* C 10 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0004 0.5294 -0.0183 0.0007 -0.0013 0.5114 0.0099 -0.0024 -0.0021 0.6703 0.0054 0.0008 -0.0011 0.0898 0.0009 0.0004 0.0000 0.0143 0.0102 0.0018 0.0015 0.0023 0.0012 -0.0017 -0.0042 -0.0090 -0.0034 ( 39.62%) 0.6294* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 -0.0122 -0.0169 -0.0021 21. (1.97834) BD ( 1) C 11 - H 12 ( 60.12%) 0.7754* C 11 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) -0.0004 0.5262 0.0184 -0.0001 -0.0011 -0.3090 -0.0113 0.0010 0.0018 0.7773 0.0094 0.0016 -0.0024 0.1501 0.0021 0.0003 -0.0005 -0.0077 -0.0087 -0.0017 -0.0013 0.0047 0.0030 -0.0087 -0.0090 -0.0083 -0.0031 ( 39.88%) 0.6315* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0009 0.0075 -0.0190 -0.0036 22. (1.98967) BD ( 1) C 14 - C 15 ( 50.60%) 0.7113* C 14 s( 29.29%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 0.5412 0.0068 0.0003 0.0005 0.4924 -0.0135 0.0010 0.0010 0.6769 0.0104 -0.0043 0.0021 0.0735 0.0086 -0.0026 -0.0003 0.0166 0.0041 -0.0006 0.0015 0.0084 -0.0028 -0.0073 -0.0023 -0.0141 0.0028 ( 49.40%) 0.7029* C 15 s( 29.07%)p 2.44( 70.83%)d 0.00( 0.11%) 0.0002 0.5390 0.0133 -0.0003 0.0007 -0.5085 -0.0068 0.0127 -0.0005 -0.6679 0.0190 0.0086 -0.0013 -0.0546 -0.0004 -0.0021 -0.0005 0.0270 -0.0019 0.0011 0.0003 0.0023 -0.0001 -0.0065 0.0000 -0.0172 0.0017 23. (1.98920) BD ( 1) C 14 - O 19 ( 33.17%) 0.5760* C 14 s( 19.90%)p 4.02( 79.92%)d 0.01( 0.19%) -0.0001 0.4452 0.0286 -0.0027 -0.0019 0.2432 -0.0260 -0.0002 -0.0025 -0.6002 0.0392 0.0013 0.0045 0.6144 -0.0078 -0.0067 -0.0030 -0.0038 -0.0124 0.0096 0.0078 -0.0294 -0.0156 -0.0103 -0.0098 0.0146 -0.0027 ( 66.83%) 0.8175* O 19 s( 29.90%)p 2.34( 69.99%)d 0.00( 0.11%) 0.0000 0.5466 0.0129 -0.0022 0.0000 -0.2486 -0.0013 0.0065 0.0005 0.5870 -0.0039 -0.0141 0.0000 -0.5415 0.0100 0.0002 -0.0011 -0.0208 0.0015 0.0066 0.0018 -0.0178 -0.0022 -0.0157 0.0005 -0.0035 -0.0007 24. (1.96437) BD ( 1) C 14 - H 21 ( 59.39%) 0.7707* C 14 s( 21.12%)p 3.73( 78.75%)d 0.01( 0.13%) 0.0002 -0.4591 0.0210 0.0005 0.0003 -0.1557 0.0053 -0.0035 0.0003 0.3952 0.0036 0.0034 -0.0014 0.7788 0.0210 -0.0040 0.0004 0.0029 0.0004 0.0087 -0.0001 -0.0271 0.0020 0.0026 0.0020 -0.0203 -0.0026 ( 40.61%) 0.6372* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0035 -0.0007 0.0030 -0.0095 -0.0141 25. (1.98738) BD ( 1) C 15 - H 16 ( 60.69%) 0.7790* C 15 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 -0.0038 0.0022 0.0002 0.8366 0.0039 0.0062 -0.0010 -0.2393 -0.0153 0.0020 -0.0002 -0.0727 -0.0037 0.0001 -0.0007 -0.0136 -0.0032 -0.0045 -0.0003 0.0020 -0.0007 0.0184 0.0035 -0.0179 0.0016 ( 39.31%) 0.6270* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0000 -0.0145 0.0043 0.0007 26. (1.98370) BD ( 1) C 15 - H 17 ( 60.13%) 0.7754* C 15 s( 23.62%)p 3.23( 76.28%)d 0.00( 0.10%) -0.0001 0.4860 -0.0040 0.0002 -0.0002 -0.1728 -0.0132 0.0033 -0.0002 0.5750 -0.0079 0.0030 -0.0012 -0.6341 -0.0038 -0.0021 -0.0010 -0.0084 -0.0006 0.0127 -0.0024 -0.0242 -0.0030 -0.0084 -0.0011 0.0094 0.0013 ( 39.87%) 0.6314* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 0.0016 -0.0112 0.0111 27. (1.98813) BD ( 1) C 15 - H 18 ( 59.80%) 0.7733* C 15 s( 23.64%)p 3.23( 76.26%)d 0.00( 0.10%) 0.0000 0.4862 -0.0052 -0.0010 -0.0005 -0.0998 -0.0151 0.0033 0.0000 0.4050 -0.0112 0.0016 -0.0005 0.7669 0.0061 0.0034 0.0008 -0.0017 -0.0021 -0.0102 0.0025 0.0195 0.0031 -0.0054 0.0003 0.0206 0.0022 ( 40.20%) 0.6340* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0002 -0.0002 -0.0083 -0.0137 28. (1.98867) BD ( 1) O 19 - H 20 ( 73.23%) 0.8558* O 19 s( 20.79%)p 3.81( 79.12%)d 0.00( 0.09%) -0.0001 0.4559 0.0055 0.0059 -0.0001 -0.2575 -0.0006 -0.0003 0.0017 0.2239 0.0140 -0.0014 -0.0027 0.8203 -0.0393 0.0063 -0.0003 -0.0139 0.0018 -0.0149 -0.0035 0.0159 0.0047 -0.0052 0.0023 0.0127 0.0037 ( 26.77%) 0.5174* H 20 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0037 0.0010 0.0124 -0.0076 -0.0313 29. (1.99923) CR ( 1) C 1 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 0.0002 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 30. (1.99938) CR ( 1) C 2 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 31. (1.99902) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 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 33. (1.99905) CR ( 1) C 8 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 -0.0004 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 34. (1.99898) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 35. (1.99905) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 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 37. (1.99909) CR ( 1) C 14 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 -0.0002 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 38. (1.99933) CR ( 1) C 15 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 0.0002 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 39. (1.99980) CR ( 1) O 19 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.97849) LP ( 1) O 19 s( 49.21%)p 1.03( 50.75%)d 0.00( 0.04%) -0.0001 0.7015 -0.0094 -0.0011 0.0000 0.3910 0.0041 0.0040 0.0005 -0.5857 -0.0049 -0.0039 -0.0012 -0.1069 -0.0016 -0.0049 -0.0007 0.0131 -0.0005 0.0021 0.0001 -0.0060 0.0006 0.0060 -0.0002 0.0125 -0.0013 41. (1.95795) LP ( 2) O 19 s( 0.06%)p99.99( 99.86%)d 1.35( 0.08%) 0.0000 0.0243 0.0013 -0.0026 -0.0001 -0.8471 -0.0176 0.0022 0.0003 -0.5108 -0.0120 -0.0011 -0.0001 -0.1401 -0.0058 -0.0019 0.0006 -0.0118 0.0012 -0.0060 0.0015 -0.0082 0.0014 0.0236 -0.0026 -0.0021 0.0005 42. (0.00362) RY*( 1) C 1 s( 3.40%)p27.10( 92.08%)d 1.33( 4.52%) 0.0000 0.0000 0.1764 0.0536 -0.0015 -0.0115 -0.2389 0.0064 0.0744 0.0133 -0.9004 0.0133 0.0746 0.0047 -0.2030 0.0089 -0.0001 0.0117 0.1806 0.0103 0.0102 -0.0131 -0.0315 0.0453 0.0825 -0.0157 -0.0444 43. (0.00191) RY*( 2) C 1 s( 0.14%)p99.99( 82.94%)d99.99( 16.92%) 0.0000 -0.0007 0.0377 -0.0046 0.0002 -0.0025 0.0563 -0.0156 0.0206 0.0049 -0.2043 0.0246 -0.0136 -0.0232 0.8672 -0.1060 0.1388 0.0463 0.0248 -0.2212 0.1402 0.2340 0.1903 0.0225 0.0593 0.0494 0.0199 44. (0.00096) RY*( 3) C 1 s( 21.36%)p 2.59( 55.25%)d 1.10( 23.39%) 0.0000 -0.0141 0.4619 -0.0089 0.0035 0.0022 0.6797 -0.1872 -0.0387 0.0256 -0.0218 0.0168 -0.2109 0.0034 -0.0843 0.0169 -0.0252 -0.1361 0.1417 -0.0417 -0.0140 -0.0003 -0.0678 0.0734 0.4137 -0.1084 0.0220 45. (0.00055) RY*( 4) C 1 s( 26.09%)p 1.68( 43.93%)d 1.15( 29.99%) 0.0000 -0.0007 -0.0586 0.5071 -0.0183 -0.0237 -0.1706 -0.5319 0.1185 -0.0002 0.1238 -0.1630 0.2615 0.0016 0.0456 0.0175 0.0041 -0.1483 0.1386 -0.0136 0.0303 0.0327 -0.0500 0.3437 0.0218 -0.3293 0.1641 46. (0.00043) RY*( 5) C 1 s( 12.32%)p 3.81( 46.93%)d 3.31( 40.76%) 0.0000 0.0098 0.2830 -0.2073 -0.0041 -0.0064 -0.3207 -0.2176 0.2690 -0.0088 0.1605 -0.4648 -0.0049 -0.0006 0.0543 -0.0405 -0.0139 -0.3048 0.0983 0.0802 0.0087 -0.0221 0.0262 -0.1950 0.1983 0.3789 -0.2764 47. (0.00030) RY*( 6) C 1 s( 1.45%)p 4.85( 7.01%)d63.32( 91.54%) 0.0000 0.0019 0.1134 0.0394 0.0064 -0.0016 -0.1276 0.0095 0.0921 0.0048 0.0948 0.0211 -0.0195 0.0003 -0.1539 -0.0813 0.0717 0.1174 0.0361 -0.9111 -0.1727 -0.1843 -0.0330 -0.0655 0.0066 0.0232 0.0226 48. (0.00028) RY*( 7) C 1 s( 34.23%)p 1.53( 52.43%)d 0.39( 13.34%) 0.0000 0.0034 0.5688 0.1341 0.0269 -0.0048 -0.4308 0.2183 0.1937 0.0264 0.2103 0.3387 -0.2858 0.0033 0.0814 0.0438 -0.0600 0.1320 -0.0575 0.1690 0.0333 0.0465 -0.0176 0.0294 0.0598 -0.2224 0.1632 49. (0.00016) RY*( 8) C 1 s( 5.88%)p 8.78( 51.68%)d 7.21( 42.43%) 0.0000 -0.0025 -0.1316 0.1906 0.0719 0.0234 0.1909 -0.2921 0.5933 -0.0017 -0.0509 0.1791 0.0553 -0.0009 -0.0160 0.0601 -0.0296 0.4515 -0.2182 0.1060 -0.0533 -0.0309 0.0458 -0.3494 0.1080 0.1173 -0.0906 50. (0.00005) RY*( 9) C 1 s( 0.59%)p 9.50( 5.65%)d99.99( 93.76%) 51. (0.00005) RY*(10) C 1 s( 28.76%)p 0.79( 22.76%)d 1.69( 48.48%) 52. (0.00006) RY*(11) C 1 s( 25.37%)p 1.36( 34.60%)d 1.58( 40.03%) 53. (0.00000) RY*(12) C 1 s( 0.01%)p 1.00( 98.52%)d 0.01( 1.47%) 54. (0.00001) RY*(13) C 1 s( 2.33%)p17.28( 40.32%)d24.58( 57.35%) 55. (0.00001) RY*(14) C 1 s( 9.42%)p 0.82( 7.72%)d 8.79( 82.86%) 56. (0.00000) RY*(15) C 1 s( 17.37%)p 0.76( 13.19%)d 4.00( 69.44%) 57. (0.00000) RY*(16) C 1 s( 0.77%)p 8.69( 6.66%)d99.99( 92.57%) 58. (0.00000) RY*(17) C 1 s( 7.19%)p11.00( 79.02%)d 1.92( 13.79%) 59. (0.00000) RY*(18) C 1 s( 0.01%)p99.99( 9.58%)d99.99( 90.41%) 60. (0.00001) RY*(19) C 1 s( 1.45%)p36.23( 52.68%)d31.54( 45.86%) 61. (0.00000) RY*(20) C 1 s( 98.61%)p 0.01( 0.83%)d 0.01( 0.56%) 62. (0.00000) RY*(21) C 1 s( 0.30%)p99.99( 93.71%)d19.64( 5.98%) 63. (0.00000) RY*(22) C 1 s( 2.83%)p 1.05( 2.97%)d33.25( 94.20%) 64. (0.00217) RY*( 1) C 2 s( 3.79%)p24.05( 91.09%)d 1.35( 5.12%) 0.0000 0.0094 0.1711 0.0920 -0.0057 0.0168 -0.8953 -0.0316 0.0001 -0.0126 0.3110 -0.0797 0.0107 -0.0020 0.0682 -0.0001 0.0017 0.0575 -0.0003 -0.0138 -0.0014 -0.0047 -0.0056 0.1972 0.0504 -0.0779 0.0129 65. (0.00082) RY*( 2) C 2 s( 0.01%)p 1.00( 82.67%)d 0.21( 17.32%) 0.0000 0.0003 -0.0061 0.0062 0.0010 -0.0003 0.0387 0.0067 0.0092 0.0020 -0.0666 0.0178 -0.0170 -0.0158 0.8699 -0.2116 0.1350 -0.0104 -0.0046 -0.1115 -0.0812 -0.3305 -0.1968 -0.0451 -0.0163 -0.0564 -0.0248 66. (0.00041) RY*( 3) C 2 s( 40.90%)p 1.27( 51.89%)d 0.18( 7.22%) 0.0000 0.0020 0.4531 -0.4511 0.0148 -0.0126 -0.0981 -0.0585 0.2075 -0.0145 -0.5103 -0.0783 0.4401 -0.0003 -0.0268 -0.0134 0.0345 -0.0198 0.0065 -0.0079 -0.0053 -0.0395 0.0152 0.1890 -0.0059 0.1359 -0.1249 67. (0.00027) RY*( 4) C 2 s( 24.79%)p 2.16( 53.46%)d 0.88( 21.74%) 0.0000 0.0089 -0.0132 0.4975 0.0099 -0.0142 -0.2252 -0.0227 0.0887 -0.0036 -0.5156 0.4321 -0.1381 0.0002 -0.0330 0.0470 -0.0206 0.1733 -0.1162 0.0635 -0.0237 -0.0410 0.0377 -0.1185 -0.3098 0.2005 -0.1265 68. (0.00021) RY*( 5) C 2 s( 17.01%)p 3.05( 51.83%)d 1.83( 31.16%) 0.0000 0.0043 0.1545 0.3815 0.0258 0.0054 0.0323 0.6109 0.2305 -0.0085 -0.1548 -0.2061 0.1364 -0.0018 -0.0315 -0.0682 -0.0082 -0.3082 0.1044 -0.0731 0.0501 0.0674 -0.0293 0.0555 -0.0806 -0.3272 0.2754 69. (0.00011) RY*( 6) C 2 s( 0.56%)p86.50( 48.01%)d92.67( 51.43%) 0.0000 -0.0044 -0.0271 0.0669 -0.0181 -0.0149 -0.0705 -0.2629 -0.2778 -0.0314 -0.4615 -0.3039 -0.1318 -0.0049 -0.0625 -0.0272 0.0191 0.3149 -0.0342 0.0232 -0.0488 0.0246 -0.0692 -0.1178 0.3305 -0.4783 0.2320 70. (0.00008) RY*( 7) C 2 s( 1.13%)p 8.56( 9.71%)d78.63( 89.16%) 71. (0.00002) RY*( 8) C 2 s( 1.41%)p43.92( 62.14%)d25.76( 36.45%) 72. (0.00001) RY*( 9) C 2 s( 20.21%)p 2.83( 57.10%)d 1.12( 22.70%) 73. (0.00000) RY*(10) C 2 s( 99.72%)p 0.00( 0.18%)d 0.00( 0.10%) 74. (0.00001) RY*(11) C 2 s( 0.47%)p99.99( 72.28%)d57.92( 27.25%) 75. (0.00000) RY*(12) C 2 s( 0.30%)p99.99( 99.54%)d 0.53( 0.16%) 76. (0.00000) RY*(13) C 2 s( 1.54%)p20.08( 30.87%)d43.97( 67.59%) 77. (0.00000) RY*(14) C 2 s( 0.46%)p23.04( 10.54%)d99.99( 89.00%) 78. (0.00000) RY*(15) C 2 s( 0.04%)p99.99( 4.36%)d99.99( 95.60%) 79. (0.00000) RY*(16) C 2 s( 60.65%)p 0.62( 37.86%)d 0.02( 1.49%) 80. (0.00000) RY*(17) C 2 s( 0.02%)p99.99( 36.20%)d99.99( 63.78%) 81. (0.00000) RY*(18) C 2 s( 0.10%)p41.33( 4.01%)d99.99( 95.89%) 82. (0.00001) RY*(19) C 2 s( 3.19%)p 4.01( 12.77%)d26.36( 84.04%) 83. (0.00001) RY*(20) C 2 s( 4.42%)p 5.91( 26.15%)d15.69( 69.43%) 84. (0.00001) RY*(21) C 2 s( 18.58%)p 2.56( 47.60%)d 1.82( 33.82%) 85. (0.00000) RY*(22) C 2 s( 0.71%)p14.33( 10.13%)d99.99( 89.16%) 86. (0.00059) RY*( 1) H 3 s( 92.30%)p 0.08( 7.70%) -0.0035 0.9606 0.0124 0.2531 0.1133 -0.0105 87. (0.00013) RY*( 2) H 3 s( 57.80%)p 0.73( 42.20%) 0.0010 -0.1031 0.7533 0.0711 0.6402 0.0839 88. (0.00010) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 0.0003 -0.0019 0.0195 -0.0867 0.1160 -0.9893 89. (0.00006) RY*( 4) H 3 s( 43.61%)p 1.29( 56.39%) 90. (0.00001) RY*( 5) H 3 s( 6.27%)p14.94( 93.73%) 91. (0.00093) RY*( 1) H 4 s( 98.05%)p 0.02( 1.95%) -0.0031 0.9902 0.0047 0.0618 0.1130 0.0541 92. (0.00016) RY*( 2) H 4 s( 49.68%)p 1.01( 50.32%) 0.0001 -0.0626 0.7021 0.1497 0.6020 -0.3441 93. (0.00012) RY*( 3) H 4 s( 2.76%)p35.17( 97.24%) 0.0005 0.0612 0.1546 -0.9830 0.0291 -0.0725 94. (0.00006) RY*( 4) H 4 s( 48.39%)p 1.07( 51.61%) 95. (0.00004) RY*( 5) H 4 s( 1.14%)p87.10( 98.86%) 96. (0.00099) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0032 0.9896 0.0045 0.0657 0.1222 -0.0369 97. (0.00017) RY*( 2) H 5 s( 50.16%)p 0.99( 49.84%) 0.0004 -0.0603 0.7057 0.1862 0.5019 0.4602 98. (0.00011) RY*( 3) H 5 s( 1.96%)p49.98( 98.04%) 0.0001 0.0701 0.1212 -0.9688 0.0104 0.2040 99. (0.00005) RY*( 4) H 5 s( 32.71%)p 2.06( 67.29%) 100. (0.00005) RY*( 5) H 5 s( 17.26%)p 4.80( 82.74%) 101. (0.00658) RY*( 1) C 6 s( 2.74%)p32.98( 90.27%)d 2.56( 6.99%) 0.0000 -0.0057 0.1626 0.0284 0.0104 -0.0200 0.9469 -0.0355 0.0246 0.0038 0.0287 0.0089 0.0063 0.0021 -0.0526 0.0039 -0.0016 -0.0072 0.1041 0.0022 0.0230 -0.0471 0.0386 0.0778 -0.1957 0.0991 -0.0255 102. (0.00417) RY*( 2) C 6 s( 1.01%)p87.22( 88.01%)d10.88( 10.98%) 0.0000 0.0020 0.0704 0.0716 -0.0014 -0.0041 -0.0323 0.0858 -0.0072 -0.0141 -0.9189 -0.1025 0.0390 -0.0028 -0.1203 -0.0197 0.0087 0.0493 -0.1729 0.0184 -0.0172 -0.0751 0.0414 0.0921 -0.1344 0.2021 -0.0461 103. (0.00156) RY*( 3) C 6 s( 15.05%)p 2.54( 38.31%)d 3.10( 46.64%) 0.0000 -0.0082 0.3425 -0.1817 0.0120 0.0037 0.0032 -0.3020 -0.0351 -0.0136 -0.2179 0.3106 0.1993 -0.0005 -0.3237 0.0414 0.0154 -0.2600 0.2896 -0.0038 -0.0586 0.1812 -0.0641 -0.3929 0.1955 -0.2757 0.0772 104. (0.00145) RY*( 4) C 6 s( 3.64%)p21.85( 79.45%)d 4.65( 16.92%) 0.0000 -0.0004 0.1880 -0.0318 0.0040 0.0022 0.0330 -0.0734 -0.0248 -0.0022 -0.1741 0.1071 0.0422 -0.0059 0.8512 0.1181 0.0721 -0.0944 0.0570 -0.1124 0.3333 -0.0488 -0.0369 -0.1469 0.0770 -0.0372 -0.0256 105. (0.00085) RY*( 5) C 6 s( 17.44%)p 0.56( 9.83%)d 4.17( 72.74%) 0.0000 0.0102 0.3930 0.1407 -0.0022 0.0037 0.0032 -0.0903 -0.1269 0.0048 0.1261 -0.1625 -0.1711 0.0005 -0.0212 -0.0330 -0.0293 0.4077 -0.2928 0.1354 -0.0726 -0.0154 0.0103 -0.5659 0.1484 0.3138 -0.1037 106. (0.00047) RY*( 6) C 6 s( 27.47%)p 0.58( 15.86%)d 2.06( 56.67%) 0.0000 0.0131 0.4100 0.3258 0.0153 0.0043 -0.1874 0.2633 0.0932 0.0083 0.1576 0.1285 -0.0206 -0.0013 -0.0577 0.0015 -0.0183 -0.5291 0.1385 -0.0075 0.0289 -0.0149 0.2411 0.0796 -0.1044 0.4331 -0.0590 107. (0.00043) RY*( 7) C 6 s( 2.92%)p 0.47( 1.38%)d32.79( 95.70%) 0.0000 0.0020 0.1639 0.0479 0.0029 0.0021 -0.0616 0.0407 0.0241 0.0007 0.0502 -0.0360 -0.0111 0.0089 -0.0370 0.0423 -0.0249 -0.1291 -0.0011 -0.0566 -0.1265 -0.3948 -0.8036 -0.0012 -0.2179 -0.0660 -0.2600 108. (0.00033) RY*( 8) C 6 s( 32.23%)p 1.05( 33.87%)d 1.05( 33.90%) 0.0000 -0.0059 0.5280 -0.2042 -0.0428 0.0069 -0.1212 -0.3276 -0.0914 0.0050 0.0571 -0.3816 -0.2253 -0.0005 0.0336 -0.0839 -0.0205 -0.0414 -0.1375 -0.0706 -0.0408 0.0739 0.1229 0.3744 -0.2369 -0.2689 0.1501 109. (0.00021) RY*( 9) C 6 s( 0.20%)p99.99( 28.61%)d99.99( 71.19%) 0.0000 -0.0021 -0.0095 0.0426 0.0085 -0.0005 -0.0034 -0.0159 0.0285 0.0015 0.0192 -0.1882 0.0243 -0.0043 -0.1512 0.4522 -0.1460 -0.1245 -0.0883 0.6394 0.5011 -0.0702 -0.0032 0.0084 0.0060 -0.1503 -0.0309 110. (0.00015) RY*(10) C 6 s( 32.04%)p 1.09( 34.93%)d 1.03( 33.03%) 0.0000 -0.0143 -0.0423 0.5626 -0.0430 -0.0071 0.0475 0.0957 0.2347 0.0073 -0.0207 -0.4477 0.2486 0.0030 0.0472 -0.1167 0.0650 -0.0947 0.0022 -0.1269 -0.0555 0.2059 0.0464 -0.2567 -0.0984 -0.4242 -0.0459 111. (0.00008) RY*(11) C 6 s( 9.88%)p 2.25( 22.29%)d 6.86( 67.83%) 112. (0.00008) RY*(12) C 6 s( 11.76%)p 5.36( 63.08%)d 2.14( 25.16%) 113. (0.00006) RY*(13) C 6 s( 10.09%)p 6.55( 66.16%)d 2.35( 23.75%) 114. (0.00004) RY*(14) C 6 s( 23.99%)p 0.75( 18.02%)d 2.42( 57.99%) 115. (0.00004) RY*(15) C 6 s( 3.90%)p14.74( 57.50%)d 9.90( 38.60%) 116. (0.00003) RY*(16) C 6 s( 0.30%)p28.70( 8.72%)d99.99( 90.98%) 117. (0.00000) RY*(17) C 6 s( 0.03%)p99.99( 96.56%)d99.99( 3.41%) 118. (0.00000) RY*(18) C 6 s( 92.55%)p 0.03( 3.05%)d 0.05( 4.40%) 119. (0.00001) RY*(19) C 6 s( 7.91%)p 7.93( 62.75%)d 3.71( 29.33%) 120. (0.00000) RY*(20) C 6 s( 0.14%)p99.99( 68.73%)d99.99( 31.13%) 121. (0.00000) RY*(21) C 6 s( 0.09%)p99.99( 12.44%)d99.99( 87.48%) 122. (0.00000) RY*(22) C 6 s( 4.69%)p 0.07( 0.32%)d20.25( 94.99%) 123. (0.00568) RY*( 1) C 7 s( 0.06%)p99.99( 90.70%)d99.99( 9.24%) 0.0000 0.0208 -0.0006 -0.0086 -0.0081 0.0209 -0.5859 0.0082 -0.0150 0.0185 -0.7373 0.0780 -0.0195 0.0023 -0.1105 0.0164 -0.0051 -0.0766 0.2821 -0.0164 0.0550 0.0144 -0.0086 -0.0024 -0.0464 -0.0350 0.0059 124. (0.00213) RY*( 2) C 7 s( 0.32%)p99.99( 97.30%)d 7.46( 2.38%) 0.0000 0.0098 -0.0339 0.0420 -0.0132 0.0266 0.7707 -0.1214 -0.1484 -0.0207 -0.5531 0.0797 0.0965 -0.0047 -0.1363 0.0171 0.0248 -0.0931 0.0544 -0.0209 0.0102 -0.0086 -0.0090 0.1027 0.0215 -0.0208 0.0035 125. (0.00106) RY*( 3) C 7 s( 0.01%)p 1.00( 86.81%)d 0.15( 13.18%) 0.0000 -0.0004 0.0059 0.0005 -0.0056 0.0002 -0.0410 -0.0112 -0.0133 -0.0021 0.1640 0.0206 0.0172 0.0124 -0.8805 -0.2403 -0.0733 -0.0363 0.0179 0.2736 -0.0863 0.1933 -0.0651 0.0633 -0.0288 0.0363 -0.0110 126. (0.00092) RY*( 4) C 7 s( 56.41%)p 0.09( 5.22%)d 0.68( 38.36%) 0.0000 -0.0046 0.7488 0.0233 -0.0539 -0.0093 -0.0161 -0.0070 0.0563 -0.0074 -0.1774 -0.0254 0.1264 -0.0022 -0.0173 0.0018 0.0136 0.4770 -0.3445 0.1419 -0.0438 -0.0246 -0.0268 -0.0377 0.0267 -0.0897 0.0627 127. (0.00044) RY*( 5) C 7 s( 9.34%)p 5.17( 48.29%)d 4.54( 42.37%) 0.0000 -0.0026 0.3025 -0.0316 0.0295 -0.0142 0.0458 -0.5208 0.3699 -0.0042 0.0970 0.1754 -0.1659 -0.0015 0.0368 0.0393 -0.0443 -0.2499 0.3343 0.0899 0.0416 0.0007 -0.1330 -0.1950 0.4280 0.0247 -0.0161 128. (0.00041) RY*( 6) C 7 s( 1.28%)p 2.05( 2.63%)d74.82( 96.08%) 0.0000 -0.0016 0.0880 -0.0651 0.0292 -0.0036 -0.0041 -0.0763 0.0433 -0.0018 0.0079 0.0414 0.0207 0.0073 -0.0232 -0.0789 0.0980 0.1353 0.1000 -0.6049 -0.4126 0.5319 0.2192 0.0846 0.0768 0.1944 0.1208 129. (0.00024) RY*( 7) C 7 s( 14.25%)p 2.04( 29.02%)d 3.98( 56.74%) 0.0000 -0.0152 0.3194 -0.1995 -0.0207 -0.0160 0.0558 0.5055 -0.0064 -0.0102 0.1058 0.1244 -0.0482 0.0001 -0.0167 -0.0084 -0.0426 -0.3516 0.1497 -0.1809 0.1493 0.0537 -0.1106 0.2890 0.1123 -0.4410 0.2460 130. (0.00019) RY*( 8) C 7 s( 24.57%)p 0.88( 21.57%)d 2.19( 53.86%) 0.0000 -0.0035 0.3236 0.3750 0.0210 -0.0165 -0.0481 -0.2922 -0.0488 -0.0018 0.1213 -0.2981 0.1412 0.0010 0.0276 -0.0196 0.0265 -0.2738 0.2022 -0.0877 0.0520 -0.1179 0.1144 0.4208 -0.4433 0.0612 -0.0890 131. (0.00016) RY*( 9) C 7 s( 46.05%)p 0.39( 17.86%)d 0.78( 36.09%) 0.0000 -0.0095 -0.0147 0.6774 -0.0365 0.0079 0.0043 0.1180 0.0136 -0.0167 -0.0930 -0.2499 -0.3015 -0.0048 -0.0003 -0.0242 -0.0397 -0.2282 -0.2397 -0.0413 -0.0952 0.2425 -0.0499 -0.3163 0.1277 -0.2374 0.0807 132. (0.00012) RY*(10) C 7 s( 3.21%)p10.38( 33.29%)d19.80( 63.50%) 0.0000 0.0147 0.1555 0.0591 -0.0647 0.0046 0.0647 0.3233 0.0264 0.0012 -0.0368 0.2763 -0.1168 -0.0064 0.2913 -0.1575 0.1500 -0.1887 0.1179 0.4578 -0.3588 0.2182 -0.1108 0.0445 -0.1869 0.3510 -0.1650 133. (0.00009) RY*(11) C 7 s( 10.84%)p 2.95( 31.96%)d 5.28( 57.21%) 134. (0.00004) RY*(12) C 7 s( 0.76%)p52.47( 40.09%)d77.42( 59.15%) 135. (0.00004) RY*(13) C 7 s( 11.60%)p 1.66( 19.23%)d 5.96( 69.16%) 136. (0.00004) RY*(14) C 7 s( 2.90%)p18.56( 53.92%)d14.86( 43.18%) 137. (0.00003) RY*(15) C 7 s( 12.93%)p 5.23( 67.60%)d 1.50( 19.46%) 138. (0.00001) RY*(16) C 7 s( 5.85%)p 7.98( 46.67%)d 8.12( 47.48%) 139. (0.00001) RY*(17) C 7 s( 11.25%)p 2.06( 23.20%)d 5.82( 65.55%) 140. (0.00000) RY*(18) C 7 s( 0.08%)p68.58( 5.17%)d99.99( 94.76%) 141. (0.00000) RY*(19) C 7 s( 83.60%)p 0.16( 13.20%)d 0.04( 3.21%) 142. (0.00000) RY*(20) C 7 s( 0.05%)p99.99( 93.28%)d99.99( 6.68%) 143. (0.00001) RY*(21) C 7 s( 4.04%)p17.70( 71.45%)d 6.07( 24.51%) 144. (0.00000) RY*(22) C 7 s( 0.75%)p 2.25( 1.68%)d99.99( 97.57%) 145. (0.00697) RY*( 1) C 8 s( 0.06%)p99.99( 92.46%)d99.99( 7.48%) 0.0000 0.0209 0.0033 -0.0091 -0.0079 -0.0132 0.4654 -0.0094 0.0162 0.0270 -0.8292 0.0377 -0.0121 0.0066 -0.1281 0.0326 -0.0010 0.0529 -0.1756 0.0106 -0.0267 -0.0115 0.0381 0.0600 -0.1845 -0.0313 0.0140 146. (0.00260) RY*( 2) C 8 s( 0.59%)p99.99( 94.43%)d 8.47( 4.98%) 0.0000 0.0105 0.0661 0.0368 -0.0069 -0.0339 -0.8427 0.0840 0.1221 -0.0090 -0.3992 0.0821 0.0110 0.0025 -0.1958 -0.0776 -0.0212 0.1253 -0.1380 -0.0389 -0.0146 0.0403 -0.0205 0.0740 0.0133 -0.0682 0.0309 147. (0.00118) RY*( 3) C 8 s( 5.44%)p13.81( 75.17%)d 3.56( 19.39%) 0.0000 -0.0027 0.2161 -0.0854 0.0206 0.0048 0.1455 -0.0542 -0.0808 0.0057 0.2613 0.0504 -0.0569 0.0098 -0.7792 -0.1859 -0.0721 0.1722 -0.1390 -0.1029 0.1562 0.2669 -0.0224 0.1457 -0.1131 0.0643 -0.0009 148. (0.00099) RY*( 4) C 8 s( 59.34%)p 0.21( 12.30%)d 0.48( 28.37%) 0.0000 0.0075 0.7690 -0.0172 0.0405 -0.0096 0.0089 0.0047 0.0220 0.0134 0.0793 -0.0135 -0.1140 -0.0013 0.3023 0.1062 0.0049 0.2944 -0.1827 0.1185 -0.0090 -0.2102 0.1088 0.2498 -0.1384 0.0813 -0.0726 149. (0.00049) RY*( 5) C 8 s( 5.11%)p 8.40( 42.89%)d10.18( 52.00%) 0.0000 0.0032 0.2202 0.0481 -0.0171 -0.0102 -0.0417 -0.4443 0.4173 0.0050 -0.0533 -0.1163 0.1338 -0.0011 -0.1152 0.0732 -0.0515 -0.3047 0.5076 -0.2548 -0.0844 -0.0725 -0.0169 0.1114 -0.2812 0.0166 -0.0125 150. (0.00040) RY*( 6) C 8 s( 0.18%)p48.23( 8.76%)d99.99( 91.06%) 0.0000 -0.0001 0.0249 0.0335 0.0087 -0.0020 -0.0266 -0.0807 0.1477 -0.0023 -0.0610 -0.0436 0.0845 0.0107 0.0637 -0.1827 0.0909 -0.2195 0.0857 0.5911 0.6368 0.2004 0.2147 0.1162 0.0008 -0.0102 0.0179 151. (0.00025) RY*( 7) C 8 s( 15.83%)p 0.43( 6.86%)d 4.88( 77.30%) 0.0000 0.0136 0.3943 0.0518 -0.0026 -0.0187 0.0179 0.0301 0.0552 0.0156 -0.1413 0.0613 -0.1152 0.0011 -0.1061 0.1244 0.0057 -0.1460 0.1003 0.0642 -0.0061 0.2052 -0.0801 -0.6630 0.3687 0.2978 -0.1577 152. (0.00019) RY*( 8) C 8 s( 3.22%)p15.80( 50.91%)d14.23( 45.87%) 0.0000 0.0152 -0.0505 0.1681 0.0345 0.0151 0.0017 0.4993 0.0819 0.0118 0.0378 0.0054 0.2362 -0.0019 -0.2141 0.3827 -0.0566 -0.3345 -0.0821 -0.0345 0.0607 -0.2357 0.1532 0.2711 0.0367 0.3954 -0.1579 153. (0.00016) RY*( 9) C 8 s( 70.34%)p 0.23( 16.22%)d 0.19( 13.44%) 0.0000 -0.0067 -0.0363 0.8378 0.0088 0.0006 0.0360 -0.0935 -0.1000 -0.0072 -0.0165 -0.2228 -0.2464 -0.0035 -0.0874 0.1359 -0.0736 0.1882 0.1234 0.0550 0.0046 0.0529 -0.0155 0.1328 0.1712 -0.1646 -0.0600 154. (0.00010) RY*(10) C 8 s( 3.13%)p 5.47( 17.13%)d25.46( 79.74%) 155. (0.00006) RY*(11) C 8 s( 6.61%)p 4.57( 30.25%)d 9.54( 63.13%) 156. (0.00006) RY*(12) C 8 s( 5.45%)p11.65( 63.55%)d 5.68( 31.00%) 157. (0.00004) RY*(13) C 8 s( 2.94%)p13.78( 40.50%)d19.25( 56.57%) 158. (0.00004) RY*(14) C 8 s( 2.37%)p14.14( 33.58%)d26.97( 64.04%) 159. (0.00002) RY*(15) C 8 s( 3.50%)p 9.77( 34.16%)d17.84( 62.35%) 160. (0.00002) RY*(16) C 8 s( 7.58%)p 6.69( 50.73%)d 5.50( 41.70%) 161. (0.00001) RY*(17) C 8 s( 13.00%)p 4.38( 56.99%)d 2.31( 30.01%) 162. (0.00000) RY*(18) C 8 s( 0.28%)p13.74( 3.83%)d99.99( 95.89%) 163. (0.00000) RY*(19) C 8 s( 87.75%)p 0.12( 10.54%)d 0.02( 1.70%) 164. (0.00001) RY*(20) C 8 s( 5.15%)p13.94( 71.72%)d 4.50( 23.14%) 165. (0.00000) RY*(21) C 8 s( 0.45%)p99.99( 83.31%)d36.18( 16.24%) 166. (0.00000) RY*(22) C 8 s( 1.81%)p 2.12( 3.85%)d52.03( 94.34%) 167. (0.00618) RY*( 1) C 9 s( 2.56%)p34.98( 89.70%)d 3.02( 7.74%) 0.0000 -0.0001 0.1583 -0.0207 -0.0123 -0.0194 0.9447 0.0465 0.0260 0.0067 0.0276 -0.0073 0.0002 -0.0025 0.0222 0.0011 0.0026 0.0097 -0.0917 0.0054 -0.0503 0.0537 -0.0375 -0.1083 0.2120 -0.0688 0.0246 168. (0.00419) RY*( 2) C 9 s( 1.77%)p52.15( 92.28%)d 3.36( 5.95%) 0.0000 -0.0029 0.1317 0.0182 0.0000 -0.0014 -0.0212 0.0122 -0.0097 -0.0214 -0.9526 -0.0521 0.0479 0.0001 -0.0904 0.0319 0.0050 -0.0342 0.1141 0.0546 -0.0052 0.0045 -0.0270 -0.0230 0.0990 -0.1736 0.0320 169. (0.00244) RY*( 3) C 9 s( 2.41%)p31.16( 75.18%)d 9.29( 22.41%) 0.0000 0.0068 -0.1032 0.1154 -0.0107 -0.0023 0.0622 -0.0663 -0.0030 -0.0001 -0.1458 0.1090 0.0022 -0.0098 0.8308 -0.1327 0.0493 -0.1652 0.0317 0.2312 -0.1897 -0.0684 0.0268 0.0967 -0.0991 0.2793 -0.0610 170. (0.00094) RY*( 4) C 9 s( 31.56%)p 0.38( 12.12%)d 1.78( 56.32%) 0.0000 0.0000 0.5613 0.0161 -0.0180 0.0036 0.0056 -0.1250 -0.0954 -0.0048 -0.0283 0.1614 0.2548 -0.0030 -0.0220 -0.0191 0.0616 0.3401 -0.3107 -0.0673 -0.0591 -0.0506 0.1013 0.5157 -0.2290 0.1073 0.0164 171. (0.00083) RY*( 5) C 9 s( 19.95%)p 0.99( 19.84%)d 3.02( 60.21%) 0.0000 -0.0118 0.4462 -0.0073 0.0136 0.0059 -0.0272 -0.0378 -0.1902 0.0063 0.1593 -0.1833 -0.2947 0.0018 0.1128 -0.0192 -0.0320 -0.4993 0.3418 -0.0500 0.0820 0.0618 -0.0992 0.3156 -0.0129 -0.3313 0.0598 172. (0.00053) RY*( 6) C 9 s( 5.78%)p 4.90( 28.30%)d11.41( 65.92%) 0.0000 0.0131 0.1989 0.1343 -0.0044 0.0021 -0.0218 -0.2011 -0.0620 0.0017 -0.0261 -0.4175 -0.0048 -0.0112 -0.0888 -0.2337 0.0239 -0.0517 0.1255 -0.1521 0.0557 0.2749 0.4320 -0.1566 0.1865 0.5410 0.0170 173. (0.00044) RY*( 7) C 9 s( 23.28%)p 0.62( 14.53%)d 2.67( 62.19%) 0.0000 -0.0034 0.4772 0.0697 0.0147 0.0119 -0.2485 -0.0774 -0.0383 0.0025 0.1124 0.0483 -0.0686 0.0075 0.2246 -0.0664 0.0370 0.3022 -0.1027 0.2373 0.0226 0.0658 -0.2528 -0.5095 0.3224 -0.1576 -0.0810 174. (0.00039) RY*( 8) C 9 s( 0.75%)p22.43( 16.75%)d99.99( 82.50%) 0.0000 0.0100 0.0196 0.0825 0.0133 -0.0017 0.0518 -0.1303 -0.0382 -0.0015 -0.0404 -0.3181 0.0826 0.0007 -0.1094 -0.1513 0.0435 -0.0649 -0.0093 -0.2453 -0.0713 -0.3216 -0.6803 -0.0327 -0.1394 0.2787 -0.3017 175. (0.00025) RY*( 9) C 9 s( 21.67%)p 2.12( 46.04%)d 1.49( 32.29%) 0.0000 0.0010 0.1059 0.4501 0.0542 -0.0043 -0.0110 0.3837 0.0556 -0.0127 0.0055 0.3033 0.1356 -0.0034 -0.2176 -0.3777 0.0966 -0.4036 -0.2103 0.1851 0.2358 0.0336 0.0039 -0.0690 -0.0744 0.0576 -0.1056 176. (0.00013) RY*(10) C 9 s( 3.61%)p 6.53( 23.57%)d20.18( 72.82%) 0.0000 -0.0050 0.0548 0.1801 -0.0252 0.0030 -0.0381 0.1172 -0.3359 -0.0097 -0.0353 0.2749 -0.0042 -0.0092 0.0838 0.1490 -0.0381 -0.1177 -0.0656 -0.6156 -0.4172 0.1705 0.0539 -0.3113 -0.1547 -0.0643 0.0089 177. (0.00013) RY*(11) C 9 s( 25.38%)p 1.55( 39.35%)d 1.39( 35.27%) 0.0000 0.0055 0.0896 0.4922 0.0592 0.0024 0.0845 0.0133 0.1307 0.0063 -0.0150 0.1537 -0.5240 0.0035 -0.1213 0.1638 -0.1706 0.2838 0.3048 0.0457 -0.0407 -0.3528 0.1260 0.0081 -0.1143 0.1360 -0.0595 178. (0.00010) RY*(12) C 9 s( 23.41%)p 0.88( 20.67%)d 2.39( 55.92%) 0.0000 -0.0144 -0.1697 0.4329 -0.1332 0.0115 0.0909 -0.2240 0.1106 0.0080 0.0293 -0.2146 0.1938 -0.0034 0.1073 -0.1913 0.0572 0.2748 0.1682 -0.0479 0.1311 0.3562 -0.0323 -0.0114 -0.3692 -0.4128 -0.0327 179. (0.00006) RY*(13) C 9 s( 9.51%)p 3.62( 34.43%)d 5.89( 56.05%) 180. (0.00007) RY*(14) C 9 s( 1.48%)p35.73( 52.80%)d30.95( 45.73%) 181. (0.00004) RY*(15) C 9 s( 0.45%)p99.99( 59.16%)d89.73( 40.39%) 182. (0.00004) RY*(16) C 9 s( 4.82%)p10.16( 48.98%)d 9.59( 46.21%) 183. (0.00002) RY*(17) C 9 s( 13.58%)p 4.30( 58.38%)d 2.06( 28.04%) 184. (0.00001) RY*(18) C 9 s( 1.70%)p13.44( 22.90%)d44.25( 75.40%) 185. (0.00000) RY*(19) C 9 s( 0.18%)p99.99( 87.61%)d67.52( 12.21%) 186. (0.00001) RY*(20) C 9 s( 12.73%)p 4.05( 51.56%)d 2.81( 35.71%) 187. (0.00000) RY*(21) C 9 s( 91.74%)p 0.03( 2.36%)d 0.06( 5.90%) 188. (0.00000) RY*(22) C 9 s( 1.74%)p 2.10( 3.65%)d54.34( 94.61%) 189. (0.00579) RY*( 1) C 10 s( 0.13%)p99.99( 90.55%)d70.32( 9.32%) 0.0000 0.0215 0.0264 -0.0063 -0.0114 -0.0204 0.5595 -0.0109 0.0244 -0.0184 0.7564 -0.0753 0.0135 -0.0001 0.1142 -0.0044 -0.0015 -0.0806 0.2813 -0.0195 0.0450 0.0257 -0.0108 0.0141 -0.0566 -0.0309 0.0057 190. (0.00216) RY*( 2) C 10 s( 0.88%)p99.99( 97.20%)d 2.19( 1.93%) 0.0000 0.0103 -0.0599 0.0712 -0.0046 -0.0269 -0.7896 0.0915 0.1362 0.0191 0.5518 -0.0719 -0.0814 0.0077 0.0300 -0.0523 -0.0218 -0.0819 0.0269 -0.0410 0.0076 -0.0180 -0.0020 0.0914 0.0253 -0.0272 0.0048 191. (0.00112) RY*( 3) C 10 s( 1.76%)p44.14( 77.64%)d11.71( 20.60%) 0.0000 -0.0018 0.1324 -0.0045 -0.0068 0.0063 0.0444 -0.0624 -0.0460 -0.0022 0.1135 0.0398 0.0215 0.0076 -0.8222 -0.2769 -0.0266 0.0526 -0.0681 -0.1520 0.1942 -0.3394 0.0377 -0.0525 0.0183 -0.1335 0.0161 192. (0.00104) RY*( 4) C 10 s( 57.12%)p 0.10( 5.44%)d 0.66( 37.44%) 0.0000 -0.0044 0.7530 0.0424 -0.0490 0.0098 -0.0096 0.0036 -0.0181 0.0083 0.1395 0.0445 -0.1270 0.0037 0.1208 0.0366 -0.0151 0.4906 -0.3150 0.0776 -0.1158 0.0579 0.0176 0.0540 -0.0659 -0.0241 0.0598 193. (0.00048) RY*( 5) C 10 s( 4.81%)p 5.84( 28.06%)d13.97( 67.13%) 0.0000 0.0022 0.2181 -0.0064 0.0214 0.0073 -0.0257 0.4058 -0.2205 0.0022 -0.0389 -0.1191 0.0157 -0.0058 0.1265 -0.1636 0.0888 -0.1569 0.1164 0.5194 0.2753 -0.2733 -0.2591 -0.2080 0.2853 -0.0170 -0.1444 194. (0.00042) RY*( 6) C 10 s( 8.12%)p 2.97( 24.13%)d 8.35( 67.75%) 0.0000 -0.0017 0.2813 -0.0390 0.0221 0.0122 -0.0517 0.2772 -0.2418 0.0034 -0.0693 -0.2583 0.1408 0.0037 -0.0961 0.0435 -0.0268 -0.0891 0.3103 -0.4867 -0.2133 0.2775 0.1202 -0.1483 0.3913 0.1140 0.1070 195. (0.00024) RY*( 7) C 10 s( 12.34%)p 1.48( 18.25%)d 5.63( 69.41%) 0.0000 -0.0009 0.3428 0.0744 0.0176 0.0181 -0.0007 0.2437 0.0890 0.0022 -0.1731 0.2147 -0.1921 0.0009 -0.0078 -0.0347 -0.0253 -0.3986 0.3139 -0.0893 0.0305 -0.1247 0.1227 0.4537 -0.4036 0.1385 -0.0957 196. (0.00023) RY*( 8) C 10 s( 6.96%)p 3.31( 23.02%)d10.07( 70.02%) 0.0000 -0.0208 0.2230 0.1393 -0.0016 0.0126 -0.0460 -0.4021 -0.1340 0.0143 -0.0560 -0.0267 0.1764 0.0051 0.0363 -0.0540 0.0940 -0.3984 -0.0076 0.0864 0.0313 0.2195 -0.1784 0.2096 0.0913 -0.5733 0.2685 197. (0.00015) RY*( 9) C 10 s( 56.49%)p 0.65( 36.64%)d 0.12( 6.87%) 0.0000 -0.0027 -0.0663 0.7486 -0.0115 -0.0051 0.0311 0.2137 -0.0987 0.0036 0.0580 0.3915 0.3724 -0.0008 0.0800 -0.0016 0.0907 0.0244 -0.1146 -0.1200 0.0026 -0.0430 0.1153 -0.1492 -0.0169 -0.0269 -0.0462 198. (0.00010) RY*(10) C 10 s( 3.40%)p13.93( 47.37%)d14.47( 49.22%) 199. (0.00007) RY*(11) C 10 s( 2.66%)p23.73( 63.01%)d12.93( 34.34%) 200. (0.00006) RY*(12) C 10 s( 12.58%)p 1.22( 15.38%)d 5.73( 72.04%) 201. (0.00004) RY*(13) C 10 s( 17.78%)p 1.90( 33.75%)d 2.73( 48.46%) 202. (0.00004) RY*(14) C 10 s( 5.22%)p 5.14( 26.82%)d13.01( 67.96%) 203. (0.00001) RY*(15) C 10 s( 1.43%)p29.23( 41.85%)d39.62( 56.72%) 204. (0.00001) RY*(16) C 10 s( 5.28%)p 4.97( 26.29%)d12.95( 68.43%) 205. (0.00002) RY*(17) C 10 s( 8.44%)p10.65( 89.89%)d 0.20( 1.67%) 206. (0.00001) RY*(18) C 10 s( 2.53%)p22.02( 55.73%)d16.50( 41.74%) 207. (0.00000) RY*(19) C 10 s( 1.78%)p45.89( 81.84%)d 9.18( 16.38%) 208. (0.00000) RY*(20) C 10 s( 88.68%)p 0.10( 9.28%)d 0.02( 2.04%) 209. (0.00000) RY*(21) C 10 s( 0.06%)p92.21( 5.27%)d99.99( 94.67%) 210. (0.00000) RY*(22) C 10 s( 1.68%)p 1.63( 2.74%)d56.92( 95.58%) 211. (0.00674) RY*( 1) C 11 s( 0.18%)p99.99( 90.20%)d52.16( 9.61%) 0.0000 0.0203 0.0375 -0.0032 0.0038 0.0133 -0.4595 -0.0090 -0.0118 -0.0283 0.8129 -0.0569 0.0076 -0.0051 0.1597 -0.0044 0.0009 0.0905 -0.2006 0.0068 -0.0217 -0.0036 0.0389 0.0773 -0.1949 -0.0378 0.0164 212. (0.00220) RY*( 2) C 11 s( 0.17%)p99.99( 97.39%)d14.62( 2.44%) 0.0000 -0.0119 -0.0220 -0.0137 0.0293 -0.0347 -0.8525 0.1276 0.1422 -0.0129 -0.4502 0.0768 0.0073 -0.0009 -0.0226 0.0107 -0.0036 -0.0719 0.1005 -0.0147 0.0172 -0.0008 0.0089 -0.0159 -0.0811 0.0400 -0.0119 213. (0.00114) RY*( 3) C 11 s( 0.29%)p99.99( 77.23%)d77.41( 22.48%) 0.0000 -0.0001 0.0533 0.0053 0.0055 -0.0003 0.0555 -0.0214 0.0059 0.0011 -0.1579 -0.0242 -0.0110 -0.0077 0.8212 0.2561 0.0556 0.0884 -0.0626 -0.1366 0.1618 0.3586 -0.0868 0.1154 -0.0285 0.1268 -0.0441 214. (0.00106) RY*( 4) C 11 s( 45.37%)p 0.17( 7.54%)d 1.04( 47.09%) 0.0000 0.0028 0.6699 0.0432 0.0550 0.0043 0.0261 -0.1377 0.0007 -0.0080 -0.1892 0.0605 0.0631 -0.0017 -0.1082 -0.0179 0.0136 0.3955 -0.2357 0.0811 -0.0688 -0.1639 0.0828 0.3983 -0.2197 0.0637 -0.0542 215. (0.00051) RY*( 5) C 11 s( 22.45%)p 2.08( 46.64%)d 1.38( 30.91%) 0.0000 0.0120 0.4682 -0.0665 -0.0267 0.0217 0.0422 0.5640 -0.3582 -0.0103 0.1091 -0.0581 0.0257 -0.0022 0.0262 -0.0277 0.0142 -0.2394 0.3991 0.0322 0.1278 0.0287 0.0445 -0.1426 -0.1356 0.1622 -0.0853 216. (0.00039) RY*( 6) C 11 s( 0.46%)p11.51( 5.24%)d99.99( 94.30%) 0.0000 0.0014 0.0498 -0.0452 0.0052 0.0011 0.0120 -0.0002 -0.0286 0.0001 -0.0072 0.0093 -0.0533 -0.0093 0.1707 -0.0772 0.1153 0.0477 0.1609 -0.6191 -0.6257 -0.3110 -0.1674 -0.1008 -0.0683 -0.0198 -0.0074 217. (0.00025) RY*( 7) C 11 s( 12.57%)p 3.97( 49.87%)d 2.99( 37.56%) 0.0000 -0.0116 -0.1250 0.3294 0.0376 -0.0115 -0.0221 -0.2147 -0.3778 0.0067 0.0224 0.3422 -0.4126 0.0021 -0.0498 0.1117 -0.0799 -0.1621 0.2914 -0.0999 0.1067 -0.0011 -0.0080 0.4102 -0.2048 -0.1755 0.0447 218. (0.00016) RY*( 8) C 11 s( 29.06%)p 1.23( 35.86%)d 1.21( 35.09%) 0.0000 -0.0113 -0.0958 0.5226 -0.0905 0.0065 0.0208 0.4166 0.0949 0.0154 0.0331 0.0396 0.3614 0.0011 -0.1149 0.1697 -0.0025 0.4035 0.0893 -0.2061 0.1074 0.0722 -0.0951 0.0476 0.0758 -0.3212 0.0252 219. (0.00013) RY*( 9) C 11 s( 3.10%)p14.37( 44.51%)d16.91( 52.39%) 0.0000 -0.0089 0.0024 0.1758 0.0021 0.0040 0.0269 0.0619 0.1040 0.0064 -0.0217 0.1703 0.0164 0.0054 0.3296 -0.4993 0.2048 0.0355 0.2160 0.5103 -0.3293 0.0691 0.0939 0.0229 0.0058 -0.2787 0.1238 220. (0.00008) RY*(10) C 11 s( 28.03%)p 1.41( 39.52%)d 1.16( 32.45%) 221. (0.00006) RY*(11) C 11 s( 30.19%)p 0.69( 20.71%)d 1.63( 49.09%) 222. (0.00004) RY*(12) C 11 s( 6.06%)p 1.99( 12.03%)d13.52( 81.91%) 223. (0.00002) RY*(13) C 11 s( 0.85%)p78.93( 67.45%)d37.08( 31.69%) 224. (0.00001) RY*(14) C 11 s( 12.39%)p 4.29( 53.18%)d 2.78( 34.43%) 225. (0.00001) RY*(15) C 11 s( 14.84%)p 3.89( 57.76%)d 1.85( 27.41%) 226. (0.00000) RY*(16) C 11 s( 0.07%)p99.99( 55.95%)d99.99( 43.98%) 227. (0.00001) RY*(17) C 11 s( 0.08%)p99.99( 15.94%)d99.99( 83.98%) 228. (0.00000) RY*(18) C 11 s( 0.15%)p16.69( 2.43%)d99.99( 97.43%) 229. (0.00000) RY*(19) C 11 s( 86.97%)p 0.11( 9.97%)d 0.04( 3.06%) 230. (0.00001) RY*(20) C 11 s( 5.01%)p 2.60( 13.04%)d16.35( 81.95%) 231. (0.00000) RY*(21) C 11 s( 0.18%)p99.99( 94.97%)d27.48( 4.86%) 232. (0.00000) RY*(22) C 11 s( 1.69%)p 1.61( 2.72%)d56.60( 95.59%) 233. (0.00083) RY*( 1) H 12 s( 99.90%)p 0.00( 0.10%) -0.0015 0.9995 0.0020 -0.0312 -0.0043 0.0009 234. (0.00020) RY*( 2) H 12 s( 0.42%)p99.99( 99.58%) 0.0005 -0.0002 0.0645 0.0486 -0.1420 0.9866 235. (0.00016) RY*( 3) H 12 s( 83.34%)p 0.20( 16.66%) 0.0075 -0.0036 0.9129 -0.1134 0.3921 0.0023 236. (0.00006) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 237. (0.00004) RY*( 5) H 12 s( 16.26%)p 5.15( 83.74%) 238. (0.00075) RY*( 1) H 13 s( 99.17%)p 0.01( 0.83%) -0.0017 0.9958 0.0020 -0.0733 0.0391 -0.0374 239. (0.00020) RY*( 2) H 13 s( 2.85%)p34.07( 97.15%) 0.0011 -0.0451 0.1627 -0.0111 0.1960 -0.9659 240. (0.00018) RY*( 3) H 13 s( 88.94%)p 0.12( 11.06%) 0.0050 0.0024 0.9431 0.0833 0.2460 0.2077 241. (0.00006) RY*( 4) H 13 s( 7.96%)p11.57( 92.04%) 242. (0.00005) RY*( 5) H 13 s( 1.13%)p87.81( 98.87%) 243. (0.00756) RY*( 1) C 14 s( 5.47%)p16.17( 88.45%)d 1.11( 6.08%) 0.0000 -0.0241 0.2323 0.0010 0.0120 -0.0162 -0.1858 -0.0217 -0.0214 0.0177 0.9056 0.0593 -0.0005 -0.0446 0.0591 -0.1364 0.0255 0.0714 -0.0142 0.0778 -0.0218 -0.1706 0.0782 0.0362 -0.0335 0.0525 -0.0928 244. (0.00275) RY*( 2) C 14 s( 3.53%)p13.15( 46.44%)d14.16( 50.03%) 0.0000 0.0069 0.1782 -0.0556 -0.0210 0.0037 0.1649 0.0317 0.0296 -0.0239 -0.0646 -0.2954 0.0558 -0.0265 0.5029 -0.2756 -0.1030 0.0023 0.0368 0.0493 -0.0731 -0.2890 -0.0041 -0.2367 0.0153 -0.5758 0.1407 245. (0.00264) RY*( 3) C 14 s( 4.92%)p16.51( 81.17%)d 2.83( 13.91%) 0.0000 0.0132 -0.1307 0.1784 -0.0101 0.0146 0.7728 0.2198 -0.0282 -0.0106 0.2855 0.0080 -0.0694 0.0180 0.1413 0.2397 0.0287 -0.1499 0.1845 -0.0419 0.0459 0.2107 -0.0184 0.1530 0.0984 -0.0241 0.0196 246. (0.00172) RY*( 4) C 14 s( 1.77%)p15.70( 27.81%)d39.75( 70.42%) 0.0000 -0.0017 0.0682 0.1141 0.0070 0.0177 -0.2453 0.3964 -0.0740 0.0037 -0.1183 0.1085 -0.0433 -0.0115 0.1590 -0.0429 0.0095 -0.5350 -0.0666 0.4519 -0.0128 -0.0896 0.0280 0.4180 0.1414 -0.0363 -0.0658 247. (0.00125) RY*( 5) C 14 s( 3.34%)p16.03( 53.51%)d12.93( 43.15%) 0.0000 -0.0111 0.1419 0.1140 0.0106 0.0040 -0.2724 0.3049 0.1257 -0.0106 0.0857 -0.3730 -0.0425 0.0091 -0.3556 0.2704 0.0643 -0.0031 0.0750 -0.2867 0.0718 0.1926 0.2820 0.0736 0.1551 -0.4151 0.1418 248. (0.00072) RY*( 6) C 14 s( 0.54%)p63.94( 34.62%)d99.99( 64.84%) 0.0000 -0.0085 0.0647 0.0339 0.0034 0.0058 -0.3126 -0.0214 0.0317 -0.0125 -0.0173 0.0393 0.0432 0.0037 0.4902 0.0266 0.0463 0.0878 0.3978 -0.3883 -0.0315 0.1867 -0.3261 0.1838 0.3549 0.1686 0.0352 249. (0.00041) RY*( 7) C 14 s( 7.44%)p 4.25( 31.65%)d 8.19( 60.91%) 0.0000 0.0081 0.2081 0.1755 -0.0158 -0.0002 0.0764 0.4062 0.0215 0.0063 -0.1369 0.2961 -0.1684 -0.0110 0.0479 0.0237 0.0858 0.0128 -0.1027 -0.5015 -0.2241 -0.4374 0.1604 -0.1008 -0.1457 0.1523 -0.1584 250. (0.00028) RY*( 8) C 14 s( 64.19%)p 0.38( 24.63%)d 0.17( 11.19%) 0.0000 0.0016 0.7409 0.3025 0.0373 -0.0058 0.1716 -0.1362 -0.3659 0.0009 -0.1573 0.0019 0.0623 -0.0145 -0.1655 -0.0398 0.0812 0.1902 -0.0183 0.1504 0.0022 0.1165 -0.1091 0.0586 0.1326 0.0530 0.0584 251. (0.00025) RY*( 9) C 14 s( 3.03%)p14.81( 44.87%)d17.20( 52.10%) 0.0000 -0.0013 -0.0504 0.1531 0.0656 0.0040 -0.0212 -0.1024 0.0661 -0.0037 0.0004 -0.4485 0.0212 0.0036 0.3068 0.2337 0.2882 0.1401 -0.4821 0.0182 -0.3548 0.0909 -0.0022 0.2513 -0.2186 0.1451 -0.0494 252. (0.00019) RY*(10) C 14 s( 6.55%)p 5.10( 33.41%)d 9.16( 60.04%) 0.0000 -0.0032 0.0850 0.1970 -0.1395 0.0123 0.0100 -0.2965 0.3716 -0.0065 -0.0073 0.2879 -0.1297 -0.0077 -0.0831 -0.0204 -0.0254 -0.0165 0.0761 -0.0800 0.0065 -0.0772 -0.1909 0.4590 -0.4050 -0.2892 0.2951 253. (0.00012) RY*(11) C 14 s( 41.15%)p 0.68( 28.06%)d 0.75( 30.79%) 0.0000 -0.0018 -0.3997 0.4947 -0.0837 -0.0034 -0.1877 0.1365 -0.3465 -0.0125 0.0264 0.2016 -0.2303 0.0044 0.0954 0.0395 0.0382 0.4425 -0.0286 0.1846 0.0598 -0.0044 -0.0398 -0.1144 0.0170 -0.2209 0.0993 254. (0.00006) RY*(12) C 14 s( 2.89%)p 5.42( 15.66%)d28.18( 81.45%) 255. (0.00006) RY*(13) C 14 s( 24.19%)p 1.16( 28.08%)d 1.97( 47.73%) 256. (0.00004) RY*(14) C 14 s( 3.17%)p 9.29( 29.49%)d21.22( 67.34%) 257. (0.00002) RY*(15) C 14 s( 3.98%)p10.12( 40.24%)d14.03( 55.79%) 258. (0.00001) RY*(16) C 14 s( 3.73%)p 2.25( 8.41%)d23.54( 87.85%) 259. (0.00000) RY*(17) C 14 s( 18.64%)p 2.97( 55.40%)d 1.39( 25.96%) 260. (0.00000) RY*(18) C 14 s( 0.74%)p99.99( 93.13%)d 8.31( 6.14%) 261. (0.00001) RY*(19) C 14 s( 1.44%)p25.45( 36.66%)d42.98( 61.90%) 262. (0.00001) RY*(20) C 14 s( 3.29%)p27.98( 92.10%)d 1.40( 4.61%) 263. (0.00000) RY*(21) C 14 s( 94.89%)p 0.01( 0.97%)d 0.04( 4.14%) 264. (0.00000) RY*(22) C 14 s( 1.12%)p 5.08( 5.71%)d82.93( 93.17%) 265. (0.00241) RY*( 1) C 15 s( 8.37%)p10.49( 87.82%)d 0.45( 3.80%) 0.0000 -0.0040 0.2731 -0.0956 -0.0028 0.0158 -0.4895 -0.0103 -0.0050 0.0076 0.5680 0.0130 -0.0531 0.0046 -0.5539 -0.0755 0.0075 -0.0783 0.0480 -0.0071 -0.0346 0.0447 -0.1195 0.0203 -0.1026 0.0250 -0.0225 266. (0.00180) RY*( 2) C 15 s( 12.31%)p 6.43( 79.17%)d 0.69( 8.52%) 0.0000 0.0115 0.3254 0.1305 -0.0033 -0.0113 0.7432 -0.0670 0.0417 0.0173 0.0010 0.0038 -0.0080 0.0092 -0.4807 -0.0324 -0.0199 0.0455 0.0102 0.0005 -0.0566 -0.0249 -0.1165 0.2321 -0.0320 -0.1030 -0.0123 267. (0.00043) RY*( 3) C 15 s( 28.64%)p 1.03( 29.49%)d 1.46( 41.87%) 0.0000 -0.0033 -0.0360 0.5338 -0.0118 0.0100 -0.0270 -0.0962 0.1187 0.0064 0.0851 0.3079 0.2448 -0.0023 -0.1102 0.3080 -0.0411 0.1161 -0.0632 -0.2145 0.1891 0.0294 -0.1322 -0.4841 0.1187 -0.1671 0.1573 268. (0.00027) RY*( 4) C 15 s( 13.33%)p 4.84( 64.58%)d 1.66( 22.09%) 0.0000 0.0072 0.3277 0.1576 -0.0322 0.0124 0.1468 -0.2525 0.0281 0.0126 0.4364 0.2337 0.0015 -0.0056 0.5174 -0.1044 0.1890 -0.0122 0.0391 0.2735 -0.1072 0.2975 0.1079 0.0199 -0.1640 0.0179 0.0718 269. (0.00025) RY*( 5) C 15 s( 3.33%)p20.71( 68.94%)d 8.33( 27.73%) 0.0000 -0.0066 0.1567 -0.0747 -0.0557 -0.0189 -0.2803 -0.3010 0.1853 -0.0045 -0.5365 0.3535 0.1480 -0.0039 -0.1494 -0.1254 0.1130 -0.2136 0.0701 0.0445 -0.0386 0.2478 0.0134 0.2428 -0.0102 -0.2522 0.1978 270. (0.00020) RY*( 6) C 15 s( 3.40%)p 7.44( 25.31%)d20.96( 71.29%) 0.0000 0.0048 0.1665 0.0787 0.0079 -0.0004 -0.0894 -0.4432 -0.0642 -0.0086 -0.0647 0.0042 -0.0777 -0.0109 0.0551 0.1601 -0.0740 0.1369 -0.1988 -0.4219 0.3470 -0.1252 0.1828 0.2815 -0.2709 0.3618 -0.1535 271. (0.00014) RY*( 7) C 15 s( 7.69%)p 7.30( 56.14%)d 4.71( 36.18%) 0.0000 -0.0046 0.2272 -0.1286 -0.0933 0.0110 0.0221 0.4520 0.2404 -0.0019 -0.1173 0.0611 0.4910 -0.0146 -0.0458 -0.0974 0.1682 0.2230 -0.0244 -0.0424 0.1280 0.2681 0.0796 -0.0859 -0.0751 0.4136 -0.1760 272. (0.00008) RY*( 8) C 15 s( 4.09%)p 5.79( 23.69%)d17.65( 72.22%) 273. (0.00005) RY*( 9) C 15 s( 13.49%)p 1.93( 26.06%)d 4.48( 60.46%) 274. (0.00004) RY*(10) C 15 s( 22.81%)p 1.38( 31.42%)d 2.01( 45.77%) 275. (0.00001) RY*(11) C 15 s( 31.72%)p 1.89( 59.91%)d 0.26( 8.38%) 276. (0.00002) RY*(12) C 15 s( 2.10%)p40.80( 85.65%)d 5.84( 12.26%) 277. (0.00001) RY*(13) C 15 s( 10.61%)p 2.83( 30.01%)d 5.59( 59.38%) 278. (0.00000) RY*(14) C 15 s( 1.02%)p 6.98( 7.11%)d90.23( 91.87%) 279. (0.00001) RY*(15) C 15 s( 15.21%)p 2.61( 39.75%)d 2.96( 45.04%) 280. (0.00000) RY*(16) C 15 s( 5.84%)p 1.58( 9.22%)d14.54( 84.94%) 281. (0.00000) RY*(17) C 15 s( 98.24%)p 0.01( 0.82%)d 0.01( 0.94%) 282. (0.00000) RY*(18) C 15 s( 1.57%)p 3.97( 6.22%)d58.80( 92.21%) 283. (0.00001) RY*(19) C 15 s( 3.46%)p22.71( 78.64%)d 5.17( 17.90%) 284. (0.00001) RY*(20) C 15 s( 4.79%)p 1.12( 5.38%)d18.73( 89.83%) 285. (0.00000) RY*(21) C 15 s( 7.94%)p10.56( 83.81%)d 1.04( 8.25%) 286. (0.00000) RY*(22) C 15 s( 0.07%)p19.03( 1.24%)d99.99( 98.69%) 287. (0.00077) RY*( 1) H 16 s( 96.19%)p 0.04( 3.81%) -0.0029 0.9808 0.0043 -0.1888 -0.0486 -0.0081 288. (0.00017) RY*( 2) H 16 s( 65.66%)p 0.52( 34.34%) 0.0008 -0.0543 0.8085 -0.1140 -0.5590 -0.1338 289. (0.00010) RY*( 3) H 16 s( 6.73%)p13.87( 93.27%) 0.0010 0.0531 0.2539 0.1828 0.5153 -0.7961 290. (0.00008) RY*( 4) H 16 s( 27.60%)p 2.62( 72.40%) 291. (0.00003) RY*( 5) H 16 s( 3.85%)p25.00( 96.15%) 292. (0.00075) RY*( 1) H 17 s( 97.34%)p 0.03( 2.66%) -0.0030 0.9866 0.0061 -0.0490 -0.1424 0.0627 293. (0.00018) RY*( 2) H 17 s( 55.50%)p 0.80( 44.50%) 0.0003 -0.0535 0.7430 -0.2602 -0.4390 -0.4296 294. (0.00012) RY*( 3) H 17 s( 4.89%)p19.46( 95.11%) 0.0010 0.0611 0.2125 0.9494 0.0074 -0.2228 295. (0.00006) RY*( 4) H 17 s( 40.16%)p 1.49( 59.84%) 296. (0.00003) RY*( 5) H 17 s( 2.14%)p45.82( 97.86%) 297. (0.00144) RY*( 1) H 18 s( 99.25%)p 0.01( 0.75%) -0.0033 0.9962 -0.0009 0.0106 -0.0456 -0.0728 298. (0.00014) RY*( 2) H 18 s( 32.09%)p 2.12( 67.91%) -0.0011 -0.0019 0.5665 -0.3146 -0.6788 0.3455 299. (0.00012) RY*( 3) H 18 s( 6.58%)p14.19( 93.42%) 0.0039 0.0109 0.2563 0.9136 -0.0512 0.3112 300. (0.00008) RY*( 4) H 18 s( 45.18%)p 1.21( 54.82%) 301. (0.00003) RY*( 5) H 18 s( 16.92%)p 4.91( 83.08%) 302. (0.00265) RY*( 1) O 19 s( 0.04%)p99.99( 94.69%)d99.99( 5.27%) 0.0000 0.0004 -0.0088 0.0185 0.0004 -0.0152 0.8349 -0.0291 0.0337 -0.0081 0.4756 0.0197 0.0140 -0.0051 0.1371 0.0436 -0.0051 -0.1243 -0.0041 0.1065 0.0303 0.0446 0.0130 0.1404 0.0147 0.0537 0.0048 303. (0.00104) RY*( 2) O 19 s( 2.20%)p36.77( 81.05%)d 7.60( 16.75%) 0.0000 0.0027 0.1351 0.0615 0.0032 -0.0033 -0.4465 -0.0898 0.0106 -0.0020 0.6559 0.0977 -0.0322 -0.0051 0.3381 0.2181 0.0128 0.1421 0.0160 -0.0407 -0.0301 0.0064 0.0052 0.0171 0.0330 0.3702 0.0775 304. (0.00047) RY*( 3) O 19 s( 26.37%)p 2.66( 70.02%)d 0.14( 3.61%) 0.0000 0.0050 -0.0556 0.5104 -0.0043 -0.0033 0.1011 -0.1468 0.0054 0.0006 -0.4298 -0.0831 0.0266 0.0226 0.5316 0.4329 -0.0750 -0.0681 0.0273 0.0111 0.0121 -0.1321 -0.0216 0.0448 -0.0184 0.0894 0.0465 305. (0.00009) RY*( 4) O 19 s( 24.96%)p 1.33( 33.30%)d 1.67( 41.74%) 306. (0.00005) RY*( 5) O 19 s( 27.76%)p 1.76( 48.86%)d 0.84( 23.39%) 307. (0.00003) RY*( 6) O 19 s( 5.25%)p 9.13( 47.93%)d 8.92( 46.82%) 308. (0.00004) RY*( 7) O 19 s( 28.16%)p 1.38( 38.83%)d 1.17( 33.01%) 309. (0.00001) RY*( 8) O 19 s( 35.69%)p 1.12( 40.06%)d 0.68( 24.25%) 310. (0.00002) RY*( 9) O 19 s( 12.74%)p 5.09( 64.87%)d 1.76( 22.39%) 311. (0.00001) RY*(10) O 19 s( 13.65%)p 0.89( 12.21%)d 5.43( 74.14%) 312. (0.00000) RY*(11) O 19 s( 0.63%)p99.99( 97.77%)d 2.54( 1.60%) 313. (0.00000) RY*(12) O 19 s( 3.23%)p29.25( 94.50%)d 0.70( 2.27%) 314. (0.00001) RY*(13) O 19 s( 12.86%)p 2.52( 32.37%)d 4.26( 54.77%) 315. (0.00000) RY*(14) O 19 s( 0.33%)p 4.42( 1.47%)d99.99( 98.20%) 316. (0.00000) RY*(15) O 19 s( 3.21%)p 1.64( 5.26%)d28.47( 91.52%) 317. (0.00000) RY*(16) O 19 s( 0.55%)p 1.80( 0.98%)d99.99( 98.47%) 318. (0.00000) RY*(17) O 19 s( 1.72%)p17.08( 29.36%)d40.11( 68.92%) 319. (0.00000) RY*(18) O 19 s( 0.26%)p 4.94( 1.29%)d99.99( 98.45%) 320. (0.00000) RY*(19) O 19 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 321. (0.00000) RY*(20) O 19 s( 0.40%)p 5.96( 2.38%)d99.99( 97.22%) 322. (0.00000) RY*(21) O 19 s( 0.05%)p99.99( 95.21%)d99.99( 4.74%) 323. (0.00000) RY*(22) O 19 s( 0.10%)p76.43( 7.80%)d99.99( 92.10%) 324. (0.00170) RY*( 1) H 20 s( 4.84%)p19.66( 95.16%) 0.0002 0.2180 0.0295 0.8200 0.4939 0.1876 325. (0.00107) RY*( 2) H 20 s( 43.04%)p 1.32( 56.96%) 0.0049 0.5794 -0.3078 0.1850 -0.6625 0.3105 326. (0.00071) RY*( 3) H 20 s( 71.65%)p 0.40( 28.35%) 0.0099 0.7378 0.4148 -0.4129 0.3361 -0.0024 327. (0.00030) RY*( 4) H 20 s( 75.79%)p 0.32( 24.21%) -0.0037 -0.1604 0.8557 0.2341 -0.4153 0.1218 328. (0.00001) RY*( 5) H 20 s( 4.80%)p19.83( 95.20%) 329. (0.00219) RY*( 1) H 21 s( 99.43%)p 0.01( 0.57%) 0.0047 0.9971 -0.0024 0.0083 -0.0653 -0.0374 330. (0.00023) RY*( 2) H 21 s( 55.09%)p 0.82( 44.91%) -0.0008 0.0248 0.7418 -0.1006 0.5504 -0.3689 331. (0.00019) RY*( 3) H 21 s( 6.13%)p15.31( 93.87%) -0.0007 -0.0145 0.2472 -0.8693 -0.4104 0.1207 332. (0.00005) RY*( 4) H 21 s( 31.49%)p 2.18( 68.51%) 333. (0.00005) RY*( 5) H 21 s( 7.90%)p11.66( 92.10%) 334. (0.00082) RY*( 1) H 22 s( 99.40%)p 0.01( 0.60%) -0.0023 0.9970 0.0004 -0.0628 0.0196 -0.0409 335. (0.00020) RY*( 2) H 22 s( 41.93%)p 1.38( 58.07%) 0.0041 -0.0276 0.6469 0.0114 -0.1370 -0.7495 336. (0.00017) RY*( 3) H 22 s( 46.17%)p 1.17( 53.83%) 0.0048 0.0390 0.6784 0.0992 -0.3326 0.6464 337. (0.00006) RY*( 4) H 22 s( 1.38%)p71.54( 98.62%) 338. (0.00004) RY*( 5) H 22 s( 11.16%)p 7.96( 88.84%) 339. (0.00081) RY*( 1) H 23 s( 99.04%)p 0.01( 0.96%) -0.0014 0.9952 0.0029 0.0751 -0.0630 -0.0003 340. (0.00021) RY*( 2) H 23 s( 0.20%)p99.99( 99.80%) 0.0002 0.0130 0.0429 -0.0473 0.1554 -0.9857 341. (0.00016) RY*( 3) H 23 s( 88.09%)p 0.14( 11.91%) 0.0062 -0.0150 0.9384 -0.1119 -0.3264 -0.0054 342. (0.00005) RY*( 4) H 23 s( 10.98%)p 8.11( 89.02%) 343. (0.00004) RY*( 5) H 23 s( 1.73%)p56.71( 98.27%) 344. (0.00126) RY*( 1) H 24 s( 98.42%)p 0.02( 1.58%) -0.0037 0.9920 0.0055 0.0350 -0.1163 -0.0326 345. (0.00018) RY*( 2) H 24 s( 56.74%)p 0.76( 43.26%) -0.0013 -0.0628 0.7506 0.0087 -0.5825 0.3054 346. (0.00014) RY*( 3) H 24 s( 3.00%)p32.34( 97.00%) -0.0003 -0.0080 0.1730 0.9571 0.2319 -0.0119 347. (0.00004) RY*( 4) H 24 s( 35.67%)p 1.80( 64.33%) 348. (0.00005) RY*( 5) H 24 s( 6.21%)p15.11( 93.79%) 349. (0.00125) RY*( 1) H 25 s( 98.45%)p 0.02( 1.55%) -0.0038 0.9922 0.0055 0.0363 -0.1191 0.0067 350. (0.00018) RY*( 2) H 25 s( 53.33%)p 0.88( 46.67%) -0.0015 -0.0627 0.7276 -0.0789 -0.5360 -0.4161 351. (0.00014) RY*( 3) H 25 s( 4.64%)p20.54( 95.36%) -0.0002 -0.0102 0.2152 0.9507 0.2106 -0.0738 352. (0.00005) RY*( 4) H 25 s( 29.88%)p 2.35( 70.12%) 353. (0.00003) RY*( 5) H 25 s( 13.73%)p 6.28( 86.27%) 354. (0.00543) BD*( 1) C 1 - C 2 ( 49.13%) 0.7009* C 1 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.06%) -0.0001 -0.5341 -0.0261 -0.0013 0.0002 0.4906 -0.0239 -0.0072 -0.0026 0.6857 0.0038 -0.0091 -0.0006 0.0434 0.0024 -0.0006 -0.0001 -0.0164 -0.0027 -0.0009 -0.0005 -0.0027 0.0007 0.0106 -0.0008 0.0131 -0.0019 ( 50.87%) -0.7133* C 2 s( 29.69%)p 2.37( 70.22%)d 0.00( 0.09%) -0.0002 -0.5445 -0.0204 -0.0010 0.0000 -0.5048 -0.0061 0.0103 0.0019 -0.6672 0.0185 0.0113 -0.0009 -0.0397 0.0023 0.0005 -0.0002 -0.0236 0.0010 -0.0011 -0.0002 -0.0022 0.0004 0.0062 -0.0005 0.0162 -0.0024 355. (0.02435) BD*( 1) C 1 - C 6 ( 50.52%) 0.7108* C 1 s( 29.14%)p 2.43( 70.76%)d 0.00( 0.10%) 0.0003 0.5396 0.0113 -0.0020 0.0003 0.8225 -0.0061 -0.0118 -0.0033 -0.1645 -0.0086 -0.0021 -0.0031 -0.0615 -0.0005 0.0003 -0.0001 -0.0118 0.0015 -0.0042 0.0005 0.0013 -0.0008 0.0236 0.0007 -0.0167 0.0033 ( 49.48%) -0.7034* C 6 s( 31.51%)p 2.17( 68.45%)d 0.00( 0.04%) -0.0001 0.5613 0.0046 -0.0022 -0.0010 -0.8173 -0.0114 -0.0083 0.0034 0.1148 -0.0014 0.0017 -0.0001 0.0559 0.0007 0.0006 -0.0002 -0.0020 -0.0033 -0.0015 -0.0014 0.0030 -0.0012 0.0049 0.0131 -0.0128 -0.0029 356. (0.01605) BD*( 1) C 1 - H 24 ( 39.82%) 0.6310* C 1 s( 21.23%)p 3.71( 78.68%)d 0.00( 0.09%) 0.0002 -0.4604 0.0177 -0.0002 0.0000 0.1596 -0.0075 0.0041 0.0014 -0.4239 -0.0026 -0.0032 0.0006 -0.7625 -0.0112 -0.0073 -0.0031 0.0017 0.0021 0.0054 0.0008 -0.0215 -0.0007 0.0035 0.0033 -0.0193 -0.0014 ( 60.18%) -0.7757* H 24 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0021 0.0000 -0.0025 0.0096 0.0139 357. (0.01679) BD*( 1) C 1 - H 25 ( 39.76%) 0.6306* C 1 s( 21.15%)p 3.72( 78.76%)d 0.00( 0.09%) 0.0001 -0.4595 0.0181 -0.0008 0.0000 0.2355 -0.0061 0.0042 0.0016 -0.5662 -0.0042 -0.0047 -0.0004 0.6413 0.0106 0.0060 0.0030 0.0062 0.0021 -0.0084 -0.0007 0.0252 0.0001 0.0075 0.0032 -0.0097 -0.0011 ( 60.24%) -0.7761* H 25 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0022 0.0000 -0.0038 0.0123 -0.0112 358. (0.00528) BD*( 1) C 2 - H 3 ( 39.84%) 0.6312* C 2 s( 23.28%)p 3.29( 76.63%)d 0.00( 0.09%) -0.0001 0.4825 -0.0046 0.0015 0.0002 -0.8385 -0.0040 -0.0077 0.0005 0.2365 0.0152 0.0000 0.0002 0.0831 0.0019 0.0005 0.0000 -0.0145 -0.0013 -0.0048 -0.0001 0.0021 -0.0006 0.0199 0.0020 -0.0167 0.0020 ( 60.16%) -0.7756* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0002 0.0148 -0.0032 -0.0013 359. (0.00904) BD*( 1) C 2 - H 4 ( 40.07%) 0.6330* C 2 s( 23.52%)p 3.25( 76.38%)d 0.00( 0.10%) 0.0000 0.4849 -0.0066 -0.0012 -0.0001 0.0861 0.0123 -0.0024 -0.0010 -0.4146 0.0077 0.0002 0.0007 -0.7644 -0.0046 -0.0025 -0.0013 -0.0032 -0.0003 -0.0070 0.0017 0.0215 0.0010 -0.0045 -0.0003 0.0206 0.0006 ( 59.93%) -0.7742* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0001 -0.0002 0.0077 0.0136 360. (0.00905) BD*( 1) C 2 - H 5 ( 40.02%) 0.6326* C 2 s( 23.52%)p 3.25( 76.38%)d 0.00( 0.10%) 0.0000 0.4850 -0.0072 -0.0012 -0.0001 0.1811 0.0131 -0.0014 -0.0007 -0.5700 0.0068 -0.0007 0.0003 0.6371 0.0046 0.0028 0.0015 -0.0081 -0.0003 0.0103 -0.0015 -0.0251 -0.0010 -0.0086 -0.0007 0.0095 0.0006 ( 59.98%) -0.7745* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0001 -0.0021 0.0104 -0.0114 361. (0.02517) BD*( 1) C 6 - C 7 ( 49.45%) 0.7032* C 6 s( 34.35%)p 1.91( 65.59%)d 0.00( 0.06%) 0.0000 -0.5861 0.0052 -0.0023 -0.0005 -0.2882 -0.0141 -0.0038 0.0003 0.7429 -0.0121 0.0074 -0.0001 0.1430 -0.0017 0.0016 0.0000 0.0087 0.0112 0.0026 0.0018 -0.0055 -0.0039 0.0034 0.0119 0.0135 0.0041 ( 50.55%) -0.7110* C 7 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.11%) -0.0001 -0.5984 -0.0054 -0.0012 -0.0013 0.3356 -0.0280 -0.0017 -0.0031 -0.7122 -0.0012 0.0133 -0.0024 -0.1410 0.0010 0.0024 -0.0003 0.0089 0.0090 0.0028 0.0012 -0.0106 -0.0002 0.0161 0.0043 0.0234 -0.0035 362. (0.02260) BD*( 1) C 6 - C 11 ( 49.45%) 0.7032* C 6 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) 0.0000 -0.5836 0.0019 0.0004 -0.0004 -0.4961 -0.0115 -0.0033 0.0001 -0.6358 0.0175 -0.0050 -0.0002 -0.0883 0.0039 -0.0008 -0.0001 -0.0108 -0.0159 -0.0003 -0.0026 -0.0050 -0.0010 -0.0004 0.0038 0.0189 0.0034 ( 50.55%) -0.7110* C 11 s( 36.12%)p 1.77( 63.77%)d 0.00( 0.11%) -0.0001 -0.6010 0.0056 -0.0006 -0.0009 0.5216 -0.0284 -0.0063 -0.0018 0.5986 0.0092 -0.0121 0.0023 0.0784 0.0031 -0.0017 0.0005 -0.0152 -0.0109 -0.0010 -0.0020 -0.0083 0.0012 0.0088 0.0002 0.0245 -0.0023 363. (0.34498) BD*( 2) C 6 - C 11 ( 51.07%) 0.7146* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 0.0006 0.0000 -0.0001 0.0438 -0.0004 -0.0006 0.0000 -0.1717 -0.0010 0.0032 -0.0010 0.9838 0.0060 -0.0170 0.0053 -0.0024 -0.0013 0.0148 0.0093 0.0007 0.0063 0.0014 0.0016 -0.0002 0.0010 ( 48.93%) -0.6995* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 0.0009 -0.0002 0.0002 0.0481 0.0005 0.0002 0.0004 -0.1708 -0.0024 -0.0031 -0.0008 0.9838 0.0109 0.0168 0.0038 -0.0006 0.0004 -0.0006 -0.0026 -0.0151 -0.0049 -0.0028 -0.0008 -0.0045 -0.0014 364. (0.01454) BD*( 1) C 7 - C 8 ( 49.88%) 0.7063* C 7 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 -0.5990 -0.0162 0.0016 0.0000 -0.7873 0.0107 0.0114 -0.0013 0.1215 -0.0416 0.0033 -0.0013 0.0563 -0.0080 -0.0001 -0.0002 -0.0017 0.0044 0.0026 0.0008 -0.0042 0.0027 -0.0185 -0.0088 0.0241 -0.0039 ( 50.12%) -0.7080* C 8 s( 35.99%)p 1.78( 63.90%)d 0.00( 0.11%) 0.0000 -0.5997 0.0174 0.0005 -0.0003 0.7918 -0.0203 -0.0105 0.0008 -0.0820 -0.0399 0.0057 -0.0008 -0.0565 -0.0058 0.0015 -0.0003 0.0100 0.0013 0.0047 0.0006 -0.0056 0.0028 -0.0147 -0.0104 0.0242 -0.0029 365. (0.32408) BD*( 2) C 7 - C 8 ( 48.84%) 0.6989* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0016 -0.0003 -0.0003 0.0002 -0.0449 -0.0007 -0.0012 -0.0004 0.1722 0.0024 0.0029 0.0005 -0.9836 -0.0131 -0.0202 -0.0013 0.0013 0.0014 -0.0115 -0.0070 -0.0085 0.0006 -0.0017 -0.0004 -0.0019 0.0009 ( 51.16%) -0.7152* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0051 -0.0007 0.0000 -0.0002 -0.0485 0.0007 -0.0001 0.0005 0.1724 0.0001 0.0028 0.0001 -0.9834 -0.0109 -0.0189 -0.0021 -0.0028 -0.0012 0.0090 0.0079 -0.0106 -0.0016 -0.0016 0.0001 -0.0044 -0.0011 366. (0.01520) BD*( 1) C 7 - H 23 ( 39.61%) 0.6293* C 7 s( 28.14%)p 2.55( 71.82%)d 0.00( 0.04%) -0.0004 0.5302 -0.0172 0.0000 -0.0013 -0.5127 -0.0103 0.0027 0.0019 -0.6682 -0.0053 -0.0005 0.0013 -0.0927 -0.0005 -0.0002 0.0000 0.0143 0.0102 0.0018 0.0017 0.0025 0.0012 -0.0022 -0.0041 -0.0087 -0.0034 ( 60.39%) -0.7771* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 0.0121 0.0169 0.0024 367. (0.02294) BD*( 1) C 8 - C 9 ( 50.69%) 0.7119* C 8 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.11%) 0.0001 0.5989 -0.0068 -0.0003 0.0008 0.5221 -0.0257 -0.0061 -0.0017 0.5999 0.0102 -0.0110 0.0026 0.0824 0.0043 -0.0009 0.0006 0.0150 0.0107 0.0011 0.0021 0.0085 -0.0013 -0.0087 -0.0002 -0.0248 0.0031 ( 49.31%) -0.7022* C 9 s( 34.15%)p 1.93( 65.77%)d 0.00( 0.08%) 0.0000 0.5844 0.0033 -0.0006 0.0003 -0.4956 -0.0060 -0.0042 -0.0005 -0.6358 0.0181 -0.0039 -0.0013 -0.0853 0.0055 -0.0005 -0.0002 0.0106 0.0155 0.0006 0.0026 0.0051 0.0008 0.0011 -0.0041 -0.0205 -0.0025 368. (0.01439) BD*( 1) C 8 - H 22 ( 39.30%) 0.6269* C 8 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) -0.0004 0.5288 0.0197 0.0006 -0.0011 0.3090 0.0085 -0.0012 -0.0022 -0.7758 -0.0100 -0.0019 0.0018 -0.1485 -0.0036 -0.0003 0.0002 -0.0089 -0.0081 -0.0026 -0.0008 0.0051 0.0023 -0.0086 -0.0084 -0.0087 -0.0029 ( 60.70%) -0.7791* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0008 -0.0081 0.0188 0.0026 369. (0.02460) BD*( 1) C 9 - C 10 ( 49.48%) 0.7034* C 9 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.07%) 0.0000 -0.5901 -0.0064 -0.0008 -0.0002 0.2814 0.0111 0.0027 0.0001 -0.7423 0.0165 -0.0054 -0.0012 -0.1433 0.0023 0.0003 -0.0005 0.0087 0.0108 0.0033 0.0015 -0.0064 -0.0036 0.0045 0.0118 0.0160 0.0030 ( 50.52%) -0.7108* C 10 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) -0.0001 -0.5990 -0.0063 0.0003 -0.0011 -0.3373 0.0273 0.0022 0.0028 0.7113 0.0030 -0.0127 0.0025 0.1395 -0.0018 -0.0030 0.0003 0.0078 0.0094 0.0028 0.0011 -0.0105 -0.0003 0.0145 0.0053 0.0234 -0.0033 370. (0.36149) BD*( 2) C 9 - C 10 ( 49.27%) 0.7019* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0000 0.0033 -0.0016 -0.0001 -0.0496 -0.0060 0.0013 0.0000 0.1709 -0.0005 -0.0014 -0.0001 -0.9837 -0.0070 0.0162 -0.0016 0.0008 -0.0020 0.0108 0.0066 -0.0046 -0.0077 -0.0034 -0.0004 -0.0059 -0.0020 ( 50.73%) -0.7122* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 0.0030 -0.0005 -0.0004 -0.0497 -0.0008 -0.0022 0.0006 0.1696 0.0043 0.0028 0.0006 -0.9839 -0.0098 -0.0166 -0.0028 0.0009 0.0003 0.0010 0.0005 0.0152 0.0049 0.0040 -0.0002 0.0034 0.0023 371. (0.03739) BD*( 1) C 9 - C 14 ( 49.31%) 0.7022* C 9 s( 30.95%)p 2.23( 69.01%)d 0.00( 0.04%) 0.0001 -0.5563 0.0072 -0.0004 0.0005 -0.8196 -0.0154 -0.0090 0.0018 0.1193 -0.0012 0.0001 -0.0003 0.0621 0.0002 -0.0025 0.0005 0.0024 0.0040 0.0006 0.0013 -0.0015 0.0008 -0.0095 -0.0123 0.0110 0.0035 ( 50.69%) -0.7120* C 14 s( 29.67%)p 2.37( 70.23%)d 0.00( 0.10%) -0.0003 -0.5447 0.0026 -0.0020 -0.0009 0.8201 0.0058 -0.0017 0.0023 -0.1523 -0.0021 0.0002 -0.0023 -0.0796 -0.0083 0.0009 -0.0005 0.0101 -0.0002 0.0068 -0.0013 -0.0039 0.0006 -0.0235 -0.0020 0.0156 -0.0026 372. (0.01474) BD*( 1) C 10 - C 11 ( 49.91%) 0.7065* C 10 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0000 -0.5992 -0.0168 0.0006 -0.0002 0.7872 -0.0113 -0.0111 0.0010 -0.1198 0.0416 -0.0035 0.0013 -0.0605 0.0081 0.0003 0.0002 -0.0013 0.0040 0.0028 0.0008 -0.0041 0.0025 -0.0172 -0.0097 0.0241 -0.0034 ( 50.09%) -0.7077* C 11 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.11%) 0.0000 -0.5999 0.0167 0.0005 -0.0003 -0.7920 0.0204 0.0102 -0.0008 0.0805 0.0393 -0.0064 0.0011 0.0528 0.0057 -0.0016 0.0002 0.0107 0.0010 0.0047 0.0005 -0.0057 0.0027 -0.0145 -0.0108 0.0248 -0.0028 373. (0.01492) BD*( 1) C 10 - H 13 ( 39.62%) 0.6294* C 10 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0004 -0.5294 0.0183 -0.0007 0.0013 -0.5114 -0.0099 0.0024 0.0021 -0.6703 -0.0054 -0.0008 0.0011 -0.0898 -0.0009 -0.0004 0.0000 -0.0143 -0.0102 -0.0018 -0.0015 -0.0023 -0.0012 0.0017 0.0042 0.0090 0.0034 ( 60.38%) -0.7771* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 0.0122 0.0169 0.0021 374. (0.01509) BD*( 1) C 11 - H 12 ( 39.88%) 0.6315* C 11 s( 27.72%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0004 -0.5262 -0.0184 0.0001 0.0011 0.3090 0.0113 -0.0010 -0.0018 -0.7773 -0.0094 -0.0016 0.0024 -0.1501 -0.0021 -0.0003 0.0005 0.0077 0.0087 0.0017 0.0013 -0.0047 -0.0030 0.0087 0.0090 0.0083 0.0031 ( 60.12%) -0.7754* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0009 -0.0075 0.0190 0.0036 375. (0.02187) BD*( 1) C 14 - C 15 ( 49.40%) 0.7029* C 14 s( 29.29%)p 2.41( 70.65%)d 0.00( 0.06%) 0.0000 -0.5412 -0.0068 -0.0003 -0.0005 -0.4924 0.0135 -0.0010 -0.0010 -0.6769 -0.0104 0.0043 -0.0021 -0.0735 -0.0086 0.0026 0.0003 -0.0166 -0.0041 0.0006 -0.0015 -0.0084 0.0028 0.0073 0.0023 0.0141 -0.0028 ( 50.60%) -0.7113* C 15 s( 29.07%)p 2.44( 70.83%)d 0.00( 0.11%) -0.0002 -0.5390 -0.0133 0.0003 -0.0007 0.5085 0.0068 -0.0127 0.0005 0.6679 -0.0190 -0.0086 0.0013 0.0546 0.0004 0.0021 0.0005 -0.0270 0.0019 -0.0011 -0.0003 -0.0023 0.0001 0.0065 0.0000 0.0172 -0.0017 376. (0.03430) BD*( 1) C 14 - O 19 ( 66.83%) 0.8175* C 14 s( 19.90%)p 4.02( 79.92%)d 0.01( 0.19%) -0.0001 0.4452 0.0286 -0.0027 -0.0019 0.2432 -0.0260 -0.0002 -0.0025 -0.6002 0.0392 0.0013 0.0045 0.6144 -0.0078 -0.0067 -0.0030 -0.0038 -0.0124 0.0096 0.0078 -0.0294 -0.0156 -0.0103 -0.0098 0.0146 -0.0027 ( 33.17%) -0.5760* O 19 s( 29.90%)p 2.34( 69.99%)d 0.00( 0.11%) 0.0000 0.5466 0.0129 -0.0022 0.0000 -0.2486 -0.0013 0.0065 0.0005 0.5870 -0.0039 -0.0141 0.0000 -0.5415 0.0100 0.0002 -0.0011 -0.0208 0.0015 0.0066 0.0018 -0.0178 -0.0022 -0.0157 0.0005 -0.0035 -0.0007 377. (0.03074) BD*( 1) C 14 - H 21 ( 40.61%) 0.6372* C 14 s( 21.12%)p 3.73( 78.75%)d 0.01( 0.13%) -0.0002 0.4591 -0.0210 -0.0005 -0.0003 0.1557 -0.0053 0.0035 -0.0003 -0.3952 -0.0036 -0.0034 0.0014 -0.7788 -0.0210 0.0040 -0.0004 -0.0029 -0.0004 -0.0087 0.0001 0.0271 -0.0020 -0.0026 -0.0020 0.0203 0.0026 ( 59.39%) -0.7707* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0035 0.0007 -0.0030 0.0095 0.0141 378. (0.00554) BD*( 1) C 15 - H 16 ( 39.31%) 0.6270* C 15 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 0.0038 -0.0022 -0.0002 -0.8366 -0.0039 -0.0062 0.0010 0.2393 0.0153 -0.0020 0.0002 0.0727 0.0037 -0.0001 0.0007 0.0136 0.0032 0.0045 0.0003 -0.0020 0.0007 -0.0184 -0.0035 0.0179 -0.0016 ( 60.69%) -0.7790* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 0.0000 0.0145 -0.0043 -0.0007 379. (0.00676) BD*( 1) C 15 - H 17 ( 39.87%) 0.6314* C 15 s( 23.62%)p 3.23( 76.28%)d 0.00( 0.10%) 0.0001 -0.4860 0.0040 -0.0002 0.0002 0.1728 0.0132 -0.0033 0.0002 -0.5750 0.0079 -0.0030 0.0012 0.6341 0.0038 0.0021 0.0010 0.0084 0.0006 -0.0127 0.0024 0.0242 0.0030 0.0084 0.0011 -0.0094 -0.0013 ( 60.13%) -0.7754* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 -0.0016 0.0112 -0.0111 380. (0.00941) BD*( 1) C 15 - H 18 ( 40.20%) 0.6340* C 15 s( 23.64%)p 3.23( 76.26%)d 0.00( 0.10%) 0.0000 -0.4862 0.0052 0.0010 0.0005 0.0998 0.0151 -0.0033 0.0000 -0.4050 0.0112 -0.0016 0.0005 -0.7669 -0.0061 -0.0034 -0.0008 0.0017 0.0021 0.0102 -0.0025 -0.0195 -0.0031 0.0054 -0.0003 -0.0206 -0.0022 ( 59.80%) -0.7733* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0002 0.0002 0.0083 0.0137 381. (0.00877) BD*( 1) O 19 - H 20 ( 26.77%) 0.5174* O 19 s( 20.79%)p 3.81( 79.12%)d 0.00( 0.09%) 0.0001 -0.4559 -0.0055 -0.0059 0.0001 0.2575 0.0006 0.0003 -0.0017 -0.2239 -0.0140 0.0014 0.0027 -0.8203 0.0393 -0.0063 0.0003 0.0139 -0.0018 0.0149 0.0035 -0.0159 -0.0047 0.0052 -0.0023 -0.0127 -0.0037 ( 73.23%) -0.8558* H 20 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0037 -0.0010 -0.0124 0.0076 0.0313 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 - C 2 92.8 233.6 93.1 236.1 2.5 87.4 52.0 1.6 2. BD ( 1) C 1 - C 6 94.0 350.5 94.3 347.5 3.0 86.1 172.1 1.7 6. BD ( 1) C 2 - H 4 151.0 281.0 151.6 283.2 1.2 -- -- -- 7. BD ( 1) C 2 - H 5 43.2 287.3 42.7 288.8 1.2 -- -- -- 10. BD ( 2) C 6 - C 11 84.1 50.4 10.2 284.1 90.1 10.3 285.5 90.0 11. BD ( 1) C 7 - C 8 94.1 352.6 93.6 353.9 1.4 85.5 171.3 1.4 12. BD ( 2) C 7 - C 8 94.1 352.6 169.7 104.9 89.8 169.9 105.1 90.2 16. BD ( 1) C 9 - C 10 79.9 113.4 79.9 112.0 1.4 -- -- -- 17. BD ( 2) C 9 - C 10 79.9 113.4 169.7 107.9 89.9 169.7 106.4 90.1 18. BD ( 1) C 9 - C 14 94.1 350.0 94.1 352.0 2.1 84.1 169.3 2.0 19. BD ( 1) C 10 - C 11 85.9 172.7 86.1 174.0 1.3 94.2 351.5 1.3 22. BD ( 1) C 14 - C 15 86.3 54.0 84.6 54.9 1.9 94.0 231.9 2.1 23. BD ( 1) C 14 - O 19 48.7 292.3 44.9 291.1 3.9 -- -- -- 27. BD ( 1) C 15 - H 18 28.5 103.4 27.8 105.8 1.3 -- -- -- 28. BD ( 1) O 19 - H 20 25.1 138.2 23.8 137.7 1.4 -- -- -- 40. LP ( 1) O 19 -- -- 99.0 303.9 -- -- -- -- 41. LP ( 2) O 19 -- -- 98.3 211.3 -- -- -- -- 363. BD*( 2) C 6 - C 11 84.1 50.4 10.2 284.1 90.1 10.3 285.5 90.0 365. BD*( 2) C 7 - C 8 94.1 352.6 169.7 104.9 89.8 169.9 105.1 90.2 370. BD*( 2) C 9 - C 10 79.9 113.4 169.7 107.9 89.9 169.7 106.4 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /102. RY*( 2) C 6 1.40 1.76 0.044 1. BD ( 1) C 1 - C 2 /355. BD*( 1) C 1 - C 6 1.00 1.03 0.029 1. BD ( 1) C 1 - C 2 /362. BD*( 1) C 6 - C 11 2.82 1.19 0.052 2. BD ( 1) C 1 - C 6 / 64. RY*( 1) C 2 0.73 1.45 0.029 2. BD ( 1) C 1 - C 6 /123. RY*( 1) C 7 1.07 1.96 0.041 2. BD ( 1) C 1 - C 6 /211. RY*( 1) C 11 1.64 1.92 0.050 2. BD ( 1) C 1 - C 6 /354. BD*( 1) C 1 - C 2 0.70 1.00 0.024 2. BD ( 1) C 1 - C 6 /358. BD*( 1) C 2 - H 3 1.02 1.02 0.029 2. BD ( 1) C 1 - C 6 /361. BD*( 1) C 6 - C 7 1.98 1.20 0.044 2. BD ( 1) C 1 - C 6 /362. BD*( 1) C 6 - C 11 1.82 1.20 0.042 2. BD ( 1) C 1 - C 6 /364. BD*( 1) C 7 - C 8 2.34 1.20 0.047 2. BD ( 1) C 1 - C 6 /372. BD*( 1) C 10 - C 11 2.58 1.20 0.050 3. BD ( 1) C 1 - H 24 /104. RY*( 4) C 6 0.87 1.53 0.033 3. BD ( 1) C 1 - H 24 /359. BD*( 1) C 2 - H 4 2.98 0.88 0.046 3. BD ( 1) C 1 - H 24 /361. BD*( 1) C 6 - C 7 2.62 1.07 0.047 3. BD ( 1) C 1 - H 24 /363. BD*( 2) C 6 - C 11 2.64 0.53 0.036 4. BD ( 1) C 1 - H 25 /360. BD*( 1) C 2 - H 5 2.99 0.88 0.046 4. BD ( 1) C 1 - H 25 /361. BD*( 1) C 6 - C 7 2.05 1.07 0.042 4. BD ( 1) C 1 - H 25 /363. BD*( 2) C 6 - C 11 3.27 0.53 0.040 5. BD ( 1) C 2 - H 3 /355. BD*( 1) C 1 - C 6 3.33 0.92 0.049 6. BD ( 1) C 2 - H 4 / 43. RY*( 2) C 1 0.53 1.38 0.024 6. BD ( 1) C 2 - H 4 / 44. RY*( 3) C 1 0.51 1.85 0.028 6. BD ( 1) C 2 - H 4 /356. BD*( 1) C 1 - H 24 2.58 0.89 0.043 7. BD ( 1) C 2 - H 5 / 43. RY*( 2) C 1 0.53 1.38 0.024 7. BD ( 1) C 2 - H 5 /357. BD*( 1) C 1 - H 25 2.59 0.89 0.043 8. BD ( 1) C 6 - C 7 / 42. RY*( 1) C 1 1.02 1.58 0.036 8. BD ( 1) C 6 - C 7 /103. RY*( 3) C 6 0.52 2.80 0.034 8. BD ( 1) C 6 - C 7 /145. RY*( 1) C 8 1.07 1.98 0.041 8. BD ( 1) C 6 - C 7 /146. RY*( 2) C 8 2.07 1.81 0.055 8. BD ( 1) C 6 - C 7 /211. RY*( 1) C 11 1.17 1.99 0.043 8. BD ( 1) C 6 - C 7 /212. RY*( 2) C 11 0.52 1.84 0.028 8. BD ( 1) C 6 - C 7 /355. BD*( 1) C 1 - C 6 1.84 1.11 0.040 8. BD ( 1) C 6 - C 7 /362. BD*( 1) C 6 - C 11 3.39 1.27 0.059 8. BD ( 1) C 6 - C 7 /364. BD*( 1) C 7 - C 8 3.34 1.27 0.058 8. BD ( 1) C 6 - C 7 /366. BD*( 1) C 7 - H 23 1.18 1.13 0.033 8. BD ( 1) C 6 - C 7 /368. BD*( 1) C 8 - H 22 2.22 1.13 0.045 8. BD ( 1) C 6 - C 7 /374. BD*( 1) C 11 - H 12 2.70 1.12 0.049 9. BD ( 1) C 6 - C 11 / 42. RY*( 1) C 1 1.19 1.58 0.039 9. BD ( 1) C 6 - C 11 /123. RY*( 1) C 7 1.04 2.03 0.041 9. BD ( 1) C 6 - C 11 /124. RY*( 2) C 7 0.62 2.14 0.033 9. BD ( 1) C 6 - C 11 /189. RY*( 1) C 10 1.28 2.03 0.046 9. BD ( 1) C 6 - C 11 /190. RY*( 2) C 10 1.56 2.08 0.051 9. BD ( 1) C 6 - C 11 /354. BD*( 1) C 1 - C 2 1.43 1.07 0.035 9. BD ( 1) C 6 - C 11 /355. BD*( 1) C 1 - C 6 1.71 1.11 0.039 9. BD ( 1) C 6 - C 11 /361. BD*( 1) C 6 - C 7 3.37 1.27 0.058 9. BD ( 1) C 6 - C 11 /366. BD*( 1) C 7 - H 23 2.86 1.13 0.051 9. BD ( 1) C 6 - C 11 /372. BD*( 1) C 10 - C 11 3.19 1.27 0.057 9. BD ( 1) C 6 - C 11 /373. BD*( 1) C 10 - H 13 2.24 1.13 0.045 9. BD ( 1) C 6 - C 11 /374. BD*( 1) C 11 - H 12 1.09 1.12 0.031 10. BD ( 2) C 6 - C 11 /125. RY*( 3) C 7 1.35 0.69 0.030 10. BD ( 2) C 6 - C 11 /191. RY*( 3) C 10 0.57 0.81 0.021 10. BD ( 2) C 6 - C 11 /356. BD*( 1) C 1 - H 24 1.58 0.64 0.031 10. BD ( 2) C 6 - C 11 /357. BD*( 1) C 1 - H 25 2.04 0.63 0.035 10. BD ( 2) C 6 - C 11 /365. BD*( 2) C 7 - C 8 19.24 0.28 0.066 10. BD ( 2) C 6 - C 11 /370. BD*( 2) C 9 - C 10 21.62 0.28 0.070 11. BD ( 1) C 7 - C 8 /101. RY*( 1) C 6 1.40 2.03 0.048 11. BD ( 1) C 7 - C 8 /102. RY*( 2) C 6 0.78 1.84 0.034 11. BD ( 1) C 7 - C 8 /167. RY*( 1) C 9 0.78 2.07 0.036 11. BD ( 1) C 7 - C 8 /168. RY*( 2) C 9 1.51 1.83 0.047 11. BD ( 1) C 7 - C 8 /355. BD*( 1) C 1 - C 6 3.68 1.11 0.057 11. BD ( 1) C 7 - C 8 /361. BD*( 1) C 6 - C 7 3.69 1.27 0.061 11. BD ( 1) C 7 - C 8 /366. BD*( 1) C 7 - H 23 1.09 1.13 0.031 11. BD ( 1) C 7 - C 8 /367. BD*( 1) C 8 - C 9 3.50 1.27 0.060 11. BD ( 1) C 7 - C 8 /368. BD*( 1) C 8 - H 22 1.03 1.13 0.031 11. BD ( 1) C 7 - C 8 /371. BD*( 1) C 9 - C 14 3.15 1.10 0.053 12. BD ( 2) C 7 - C 8 /363. BD*( 2) C 6 - C 11 21.68 0.29 0.071 12. BD ( 2) C 7 - C 8 /370. BD*( 2) C 9 - C 10 19.83 0.28 0.068 13. BD ( 1) C 7 - H 23 /101. RY*( 1) C 6 1.72 1.84 0.050 13. BD ( 1) C 7 - H 23 /103. RY*( 3) C 6 0.55 2.62 0.034 13. BD ( 1) C 7 - H 23 /145. RY*( 1) C 8 1.48 1.80 0.046 13. BD ( 1) C 7 - H 23 /149. RY*( 5) C 8 0.57 2.74 0.035 13. BD ( 1) C 7 - H 23 /361. BD*( 1) C 6 - C 7 0.89 1.09 0.028 13. BD ( 1) C 7 - H 23 /362. BD*( 1) C 6 - C 11 4.33 1.09 0.061 13. BD ( 1) C 7 - H 23 /364. BD*( 1) C 7 - C 8 0.65 1.09 0.024 13. BD ( 1) C 7 - H 23 /367. BD*( 1) C 8 - C 9 3.94 1.09 0.058 13. BD ( 1) C 7 - H 23 /368. BD*( 1) C 8 - H 22 0.52 0.95 0.020 14. BD ( 1) C 8 - C 9 /123. RY*( 1) C 7 1.26 2.03 0.045 14. BD ( 1) C 8 - C 9 /124. RY*( 2) C 7 1.64 2.13 0.053 14. BD ( 1) C 8 - C 9 /189. RY*( 1) C 10 0.94 2.03 0.039 14. BD ( 1) C 8 - C 9 /190. RY*( 2) C 10 0.65 2.08 0.033 14. BD ( 1) C 8 - C 9 /243. RY*( 1) C 14 1.31 1.51 0.040 14. BD ( 1) C 8 - C 9 /364. BD*( 1) C 7 - C 8 3.09 1.27 0.056 14. BD ( 1) C 8 - C 9 /366. BD*( 1) C 7 - H 23 2.29 1.13 0.046 14. BD ( 1) C 8 - C 9 /368. BD*( 1) C 8 - H 22 1.11 1.13 0.032 14. BD ( 1) C 8 - C 9 /369. BD*( 1) C 9 - C 10 3.55 1.26 0.060 14. BD ( 1) C 8 - C 9 /371. BD*( 1) C 9 - C 14 1.60 1.10 0.038 14. BD ( 1) C 8 - C 9 /373. BD*( 1) C 10 - H 13 2.94 1.13 0.052 14. BD ( 1) C 8 - C 9 /375. BD*( 1) C 14 - C 15 1.40 1.07 0.035 15. BD ( 1) C 8 - H 22 /123. RY*( 1) C 7 1.47 1.84 0.047 15. BD ( 1) C 8 - H 22 /127. RY*( 5) C 7 0.61 2.29 0.033 15. BD ( 1) C 8 - H 22 /167. RY*( 1) C 9 2.03 1.88 0.055 15. BD ( 1) C 8 - H 22 /361. BD*( 1) C 6 - C 7 3.99 1.09 0.059 15. BD ( 1) C 8 - H 22 /364. BD*( 1) C 7 - C 8 0.64 1.09 0.024 15. BD ( 1) C 8 - H 22 /366. BD*( 1) C 7 - H 23 0.54 0.95 0.020 15. BD ( 1) C 8 - H 22 /367. BD*( 1) C 8 - C 9 0.80 1.08 0.026 15. BD ( 1) C 8 - H 22 /369. BD*( 1) C 9 - C 10 4.67 1.08 0.063 16. BD ( 1) C 9 - C 10 /145. RY*( 1) C 8 1.12 1.99 0.042 16. BD ( 1) C 9 - C 10 /211. RY*( 1) C 11 1.15 1.99 0.043 16. BD ( 1) C 9 - C 10 /212. RY*( 2) C 11 1.82 1.84 0.052 16. BD ( 1) C 9 - C 10 /245. RY*( 3) C 14 0.69 1.84 0.032 16. BD ( 1) C 9 - C 10 /367. BD*( 1) C 8 - C 9 3.63 1.27 0.061 16. BD ( 1) C 9 - C 10 /368. BD*( 1) C 8 - H 22 2.56 1.13 0.048 16. BD ( 1) C 9 - C 10 /371. BD*( 1) C 9 - C 14 1.73 1.10 0.039 16. BD ( 1) C 9 - C 10 /372. BD*( 1) C 10 - C 11 3.30 1.27 0.058 16. BD ( 1) C 9 - C 10 /373. BD*( 1) C 10 - H 13 1.23 1.13 0.033 16. BD ( 1) C 9 - C 10 /374. BD*( 1) C 11 - H 12 2.29 1.12 0.045 16. BD ( 1) C 9 - C 10 /376. BD*( 1) C 14 - O 19 0.50 0.97 0.020 17. BD ( 2) C 9 - C 10 /147. RY*( 3) C 8 1.02 1.06 0.032 17. BD ( 2) C 9 - C 10 /213. RY*( 3) C 11 0.75 0.75 0.023 17. BD ( 2) C 9 - C 10 /363. BD*( 2) C 6 - C 11 19.46 0.29 0.067 17. BD ( 2) C 9 - C 10 /365. BD*( 2) C 7 - C 8 20.49 0.29 0.069 17. BD ( 2) C 9 - C 10 /376. BD*( 1) C 14 - O 19 4.42 0.53 0.047 17. BD ( 2) C 9 - C 10 /377. BD*( 1) C 14 - H 21 2.45 0.63 0.038 18. BD ( 1) C 9 - C 14 /145. RY*( 1) C 8 1.74 1.92 0.052 18. BD ( 1) C 9 - C 14 /189. RY*( 1) C 10 1.24 1.96 0.044 18. BD ( 1) C 9 - C 14 /364. BD*( 1) C 7 - C 8 2.50 1.21 0.049 18. BD ( 1) C 9 - C 14 /367. BD*( 1) C 8 - C 9 1.83 1.20 0.042 18. BD ( 1) C 9 - C 14 /369. BD*( 1) C 9 - C 10 2.01 1.20 0.044 18. BD ( 1) C 9 - C 14 /372. BD*( 1) C 10 - C 11 2.25 1.20 0.047 18. BD ( 1) C 9 - C 14 /375. BD*( 1) C 14 - C 15 0.72 1.00 0.024 18. BD ( 1) C 9 - C 14 /378. BD*( 1) C 15 - H 16 1.05 1.03 0.030 19. BD ( 1) C 10 - C 11 /101. RY*( 1) C 6 0.76 2.03 0.035 19. BD ( 1) C 10 - C 11 /102. RY*( 2) C 6 1.72 1.84 0.050 19. BD ( 1) C 10 - C 11 /167. RY*( 1) C 9 1.50 2.07 0.050 19. BD ( 1) C 10 - C 11 /168. RY*( 2) C 9 0.87 1.83 0.036 19. BD ( 1) C 10 - C 11 /355. BD*( 1) C 1 - C 6 3.39 1.11 0.055 19. BD ( 1) C 10 - C 11 /362. BD*( 1) C 6 - C 11 3.57 1.27 0.060 19. BD ( 1) C 10 - C 11 /369. BD*( 1) C 9 - C 10 3.68 1.27 0.061 19. BD ( 1) C 10 - C 11 /371. BD*( 1) C 9 - C 14 3.55 1.11 0.056 19. BD ( 1) C 10 - C 11 /373. BD*( 1) C 10 - H 13 1.08 1.13 0.031 19. BD ( 1) C 10 - C 11 /374. BD*( 1) C 11 - H 12 1.03 1.12 0.030 20. BD ( 1) C 10 - H 13 /167. RY*( 1) C 9 1.77 1.89 0.052 20. BD ( 1) C 10 - H 13 /170. RY*( 4) C 9 0.54 2.78 0.035 20. BD ( 1) C 10 - H 13 /211. RY*( 1) C 11 1.42 1.81 0.045 20. BD ( 1) C 10 - H 13 /215. RY*( 5) C 11 0.54 2.01 0.030 20. BD ( 1) C 10 - H 13 /362. BD*( 1) C 6 - C 11 3.88 1.09 0.058 20. BD ( 1) C 10 - H 13 /367. BD*( 1) C 8 - C 9 4.40 1.09 0.062 20. BD ( 1) C 10 - H 13 /369. BD*( 1) C 9 - C 10 0.85 1.09 0.027 20. BD ( 1) C 10 - H 13 /372. BD*( 1) C 10 - C 11 0.64 1.10 0.024 20. BD ( 1) C 10 - H 13 /374. BD*( 1) C 11 - H 12 0.52 0.94 0.020 21. BD ( 1) C 11 - H 12 /101. RY*( 1) C 6 1.90 1.84 0.053 21. BD ( 1) C 11 - H 12 /189. RY*( 1) C 10 1.46 1.85 0.047 21. BD ( 1) C 11 - H 12 /361. BD*( 1) C 6 - C 7 4.50 1.09 0.063 21. BD ( 1) C 11 - H 12 /362. BD*( 1) C 6 - C 11 0.79 1.09 0.026 21. BD ( 1) C 11 - H 12 /369. BD*( 1) C 9 - C 10 3.99 1.09 0.059 21. BD ( 1) C 11 - H 12 /372. BD*( 1) C 10 - C 11 0.61 1.09 0.023 21. BD ( 1) C 11 - H 12 /373. BD*( 1) C 10 - H 13 0.51 0.95 0.020 22. BD ( 1) C 14 - C 15 /168. RY*( 2) C 9 1.17 1.76 0.041 22. BD ( 1) C 14 - C 15 /302. RY*( 1) O 19 0.76 1.34 0.029 22. BD ( 1) C 14 - C 15 /367. BD*( 1) C 8 - C 9 2.75 1.19 0.051 22. BD ( 1) C 14 - C 15 /371. BD*( 1) C 9 - C 14 1.00 1.03 0.029 23. BD ( 1) C 14 - O 19 /369. BD*( 1) C 9 - C 10 1.20 1.38 0.036 23. BD ( 1) C 14 - O 19 /370. BD*( 2) C 9 - C 10 1.13 0.84 0.030 23. BD ( 1) C 14 - O 19 /379. BD*( 1) C 15 - H 17 1.19 1.20 0.034 24. BD ( 1) C 14 - H 21 /369. BD*( 1) C 9 - C 10 2.39 1.07 0.045 24. BD ( 1) C 14 - H 21 /370. BD*( 2) C 9 - C 10 3.07 0.53 0.039 24. BD ( 1) C 14 - H 21 /380. BD*( 1) C 15 - H 18 3.23 0.88 0.048 24. BD ( 1) C 14 - H 21 /381. BD*( 1) O 19 - H 20 2.60 0.92 0.044 25. BD ( 1) C 15 - H 16 /371. BD*( 1) C 9 - C 14 3.24 0.91 0.049 25. BD ( 1) C 15 - H 16 /376. BD*( 1) C 14 - O 19 0.60 0.77 0.019 26. BD ( 1) C 15 - H 17 /376. BD*( 1) C 14 - O 19 4.41 0.78 0.053 27. BD ( 1) C 15 - H 18 /377. BD*( 1) C 14 - H 21 2.41 0.88 0.041 28. BD ( 1) O 19 - H 20 /243. RY*( 1) C 14 3.50 1.54 0.066 28. BD ( 1) O 19 - H 20 /377. BD*( 1) C 14 - H 21 1.64 1.09 0.038 29. CR ( 1) C 1 /101. RY*( 1) C 6 1.04 11.37 0.097 29. CR ( 1) C 1 /361. BD*( 1) C 6 - C 7 0.70 10.61 0.078 30. CR ( 1) C 2 / 42. RY*( 1) C 1 0.65 10.92 0.075 30. CR ( 1) C 2 / 44. RY*( 3) C 1 0.52 11.37 0.069 31. CR ( 1) C 6 / 48. RY*( 7) C 1 0.63 11.48 0.076 31. CR ( 1) C 6 /124. RY*( 2) C 7 1.19 11.48 0.105 31. CR ( 1) C 6 /212. RY*( 2) C 11 1.38 11.18 0.111 31. CR ( 1) C 6 /364. BD*( 1) C 7 - C 8 0.73 10.62 0.079 31. CR ( 1) C 6 /372. BD*( 1) C 10 - C 11 0.75 10.62 0.080 32. CR ( 1) C 7 /102. RY*( 2) C 6 1.94 11.17 0.131 32. CR ( 1) C 7 /146. RY*( 2) C 8 1.33 11.14 0.109 32. CR ( 1) C 7 /355. BD*( 1) C 1 - C 6 0.88 10.44 0.086 32. CR ( 1) C 7 /362. BD*( 1) C 6 - C 11 0.76 10.60 0.080 32. CR ( 1) C 7 /367. BD*( 1) C 8 - C 9 0.81 10.60 0.083 33. CR ( 1) C 8 /124. RY*( 2) C 7 1.44 11.47 0.115 33. CR ( 1) C 8 /167. RY*( 1) C 9 0.91 11.39 0.091 33. CR ( 1) C 8 /168. RY*( 2) C 9 1.20 11.16 0.104 33. CR ( 1) C 8 /361. BD*( 1) C 6 - C 7 0.82 10.60 0.084 33. CR ( 1) C 8 /369. BD*( 1) C 9 - C 10 0.84 10.60 0.085 33. CR ( 1) C 8 /371. BD*( 1) C 9 - C 14 0.70 10.43 0.077 34. CR ( 1) C 9 /146. RY*( 2) C 8 1.26 11.15 0.106 34. CR ( 1) C 9 /190. RY*( 2) C 10 1.15 11.42 0.102 34. CR ( 1) C 9 /245. RY*( 3) C 14 0.70 11.18 0.079 34. CR ( 1) C 9 /364. BD*( 1) C 7 - C 8 0.72 10.61 0.078 34. CR ( 1) C 9 /372. BD*( 1) C 10 - C 11 0.70 10.61 0.077 35. CR ( 1) C 10 /168. RY*( 2) C 9 2.17 11.16 0.139 35. CR ( 1) C 10 /212. RY*( 2) C 11 1.37 11.17 0.110 35. CR ( 1) C 10 /362. BD*( 1) C 6 - C 11 0.80 10.60 0.083 35. CR ( 1) C 10 /367. BD*( 1) C 8 - C 9 0.78 10.60 0.082 35. CR ( 1) C 10 /371. BD*( 1) C 9 - C 14 0.82 10.44 0.083 36. CR ( 1) C 11 /101. RY*( 1) C 6 0.93 11.35 0.092 36. CR ( 1) C 11 /102. RY*( 2) C 6 1.31 11.17 0.108 36. CR ( 1) C 11 /190. RY*( 2) C 10 1.48 11.41 0.116 36. CR ( 1) C 11 /355. BD*( 1) C 1 - C 6 0.80 10.44 0.082 36. CR ( 1) C 11 /361. BD*( 1) C 6 - C 7 0.80 10.60 0.083 36. CR ( 1) C 11 /369. BD*( 1) C 9 - C 10 0.83 10.60 0.084 37. CR ( 1) C 14 /167. RY*( 1) C 9 0.96 11.47 0.094 37. CR ( 1) C 14 /369. BD*( 1) C 9 - C 10 0.71 10.68 0.078 37. CR ( 1) C 14 /376. BD*( 1) C 14 - O 19 1.15 10.38 0.098 38. CR ( 1) C 15 /245. RY*( 3) C 14 0.94 11.17 0.092 38. CR ( 1) C 15 /287. RY*( 1) H 16 0.50 10.98 0.066 39. CR ( 1) O 19 /243. RY*( 1) C 14 1.38 19.74 0.148 39. CR ( 1) O 19 /327. RY*( 4) H 20 0.63 21.05 0.103 40. LP ( 1) O 19 /243. RY*( 1) C 14 2.54 1.44 0.054 40. LP ( 1) O 19 /244. RY*( 2) C 14 0.90 1.73 0.035 40. LP ( 1) O 19 /325. RY*( 2) H 20 0.64 2.32 0.035 40. LP ( 1) O 19 /326. RY*( 3) H 20 0.50 1.70 0.026 40. LP ( 1) O 19 /371. BD*( 1) C 9 - C 14 1.69 1.02 0.037 40. LP ( 1) O 19 /375. BD*( 1) C 14 - C 15 0.67 0.99 0.023 40. LP ( 1) O 19 /377. BD*( 1) C 14 - H 21 2.56 0.99 0.045 41. LP ( 2) O 19 /246. RY*( 4) C 14 0.79 1.94 0.035 41. LP ( 2) O 19 /324. RY*( 1) H 20 1.94 1.98 0.056 41. LP ( 2) O 19 /370. BD*( 2) C 9 - C 10 0.77 0.34 0.016 41. LP ( 2) O 19 /371. BD*( 1) C 9 - C 14 3.89 0.71 0.047 41. LP ( 2) O 19 /375. BD*( 1) C 14 - C 15 6.17 0.68 0.058 41. LP ( 2) O 19 /379. BD*( 1) C 15 - H 17 1.13 0.70 0.025 363. BD*( 2) C 6 - C 11 /213. RY*( 3) C 11 2.49 0.46 0.073 363. BD*( 2) C 6 - C 11 /356. BD*( 1) C 1 - H 24 1.44 0.35 0.047 363. BD*( 2) C 6 - C 11 /357. BD*( 1) C 1 - H 25 1.62 0.35 0.050 365. BD*( 2) C 7 - C 8 /125. RY*( 3) C 7 2.37 0.41 0.069 365. BD*( 2) C 7 - C 8 /147. RY*( 3) C 8 0.82 0.78 0.056 370. BD*( 2) C 9 - C 10 /169. RY*( 3) C 9 0.55 0.75 0.043 370. BD*( 2) C 9 - C 10 /191. RY*( 3) C 10 2.38 0.53 0.075 370. BD*( 2) C 9 - C 10 /376. BD*( 1) C 14 - O 19 2.85 0.24 0.052 370. BD*( 2) C 9 - C 10 /377. BD*( 1) C 14 - H 21 1.19 0.34 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14O) 1. BD ( 1) C 1 - C 2 1.99052 -0.61028 362(v),102(v),355(g) 2. BD ( 1) C 1 - C 6 1.97836 -0.61801 372(v),364(v),361(g),362(g) 211(v),123(v),358(v),64(v) 354(g) 3. BD ( 1) C 1 - H 24 1.96941 -0.48701 363(v),359(v),361(v),104(v) 4. BD ( 1) C 1 - H 25 1.96754 -0.48654 363(v),360(v),361(v) 5. BD ( 1) C 2 - H 3 1.98812 -0.49795 355(v) 6. BD ( 1) C 2 - H 4 1.98885 -0.49984 356(v),43(v),44(v) 7. BD ( 1) C 2 - H 5 1.98894 -0.49941 357(v),43(v) 8. BD ( 1) C 6 - C 7 1.97255 -0.68977 362(g),364(g),374(v),368(v) 146(v),355(g),366(g),211(v) 145(v),42(v),103(g),212(v) 9. BD ( 1) C 6 - C 11 1.97302 -0.68879 361(g),372(g),366(v),373(v) 355(g),190(v),354(v),189(v) 42(v),374(g),123(v),124(v) 10. BD ( 2) C 6 - C 11 1.64417 -0.24562 370(v),365(v),357(v),356(v) 125(v),191(v) 11. BD ( 1) C 7 - C 8 1.97700 -0.69289 361(g),355(v),367(g),371(v) 168(v),101(v),366(g),368(g) 167(v),102(v) 12. BD ( 2) C 7 - C 8 1.66835 -0.24742 363(v),370(v) 13. BD ( 1) C 7 - H 23 1.97788 -0.51052 362(v),367(v),101(v),145(v) 361(g),364(g),149(v),103(v) 368(v) 14. BD ( 1) C 8 - C 9 1.97231 -0.68767 369(g),364(g),373(v),366(v) 124(v),371(g),375(v),243(v) 123(v),368(g),189(v),190(v) 15. BD ( 1) C 8 - H 22 1.97777 -0.50618 369(v),361(v),167(v),123(v) 367(g),364(g),127(v),366(v) 16. BD ( 1) C 9 - C 10 1.97294 -0.69296 367(g),372(g),368(v),374(v) 212(v),371(g),373(g),211(v) 145(v),245(v) 17. BD ( 2) C 9 - C 10 1.66120 -0.24921 365(v),363(v),376(v),377(v) 147(v),213(v) 18. BD ( 1) C 9 - C 14 1.97728 -0.62142 364(v),372(v),369(g),367(g) 145(v),189(v),378(v),375(g) 19. BD ( 1) C 10 - C 11 1.97686 -0.69440 369(g),371(v),362(g),355(v) 102(v),167(v),373(g),374(g) 168(v),101(v) 20. BD ( 1) C 10 - H 13 1.97770 -0.51401 367(v),362(v),167(v),211(v) 369(g),372(g),170(v),215(v) 374(v) 21. BD ( 1) C 11 - H 12 1.97834 -0.51013 361(v),369(v),101(v),189(v) 362(g),372(g),373(v) 22. BD ( 1) C 14 - C 15 1.98967 -0.61659 367(v),168(v),371(g),302(v) 23. BD ( 1) C 14 - O 19 1.98920 -0.80308 370(v),369(v),379(v) 24. BD ( 1) C 14 - H 21 1.96437 -0.48965 370(v),380(v),381(v),369(v) 25. BD ( 1) C 15 - H 16 1.98738 -0.49770 371(v),376(v) 26. BD ( 1) C 15 - H 17 1.98370 -0.50329 376(v) 27. BD ( 1) C 15 - H 18 1.98813 -0.50391 377(v) 28. BD ( 1) O 19 - H 20 1.98867 -0.71146 243(v),377(v) 29. CR ( 1) C 1 1.99923 -10.03519 101(v),361(v),362(v) 30. CR ( 1) C 2 1.99938 -10.02365 42(v),44(v) 31. CR ( 1) C 6 1.99902 -10.03450 212(v),124(v),372(v),364(v) 48(v) 32. CR ( 1) C 7 1.99904 -10.02096 102(v),146(v),355(v),367(v) 362(v) 33. CR ( 1) C 8 1.99905 -10.02115 124(v),168(v),167(v),369(v) 361(v),371(v) 34. CR ( 1) C 9 1.99898 -10.03039 146(v),190(v),364(v),372(v) 245(v) 35. CR ( 1) C 10 1.99905 -10.02418 168(v),212(v),371(v),362(v) 367(v) 36. CR ( 1) C 11 1.99905 -10.02186 190(v),102(v),101(v),369(v) 355(v),361(v) 37. CR ( 1) C 14 1.99909 -10.09943 376(g),167(v),369(v) 38. CR ( 1) C 15 1.99933 -10.02033 245(v) 39. CR ( 1) O 19 1.99980 -18.91460 243(v),327(v) 40. LP ( 1) O 19 1.97849 -0.61122 377(v),243(v),371(v),244(v) 375(v),325(v),326(v) 41. LP ( 2) O 19 1.95795 -0.29795 375(v),371(v),324(v),379(r) 370(r),246(v) 42. RY*( 1) C 1 0.00362 0.89177 43. RY*( 2) C 1 0.00191 0.88188 44. RY*( 3) C 1 0.00096 1.34801 45. RY*( 4) C 1 0.00055 1.32521 46. RY*( 5) C 1 0.00043 1.23180 47. RY*( 6) C 1 0.00030 2.03513 48. RY*( 7) C 1 0.00028 1.44250 49. RY*( 8) C 1 0.00016 2.32177 50. RY*( 9) C 1 0.00005 1.49474 51. RY*( 10) C 1 0.00005 2.18243 52. RY*( 11) C 1 0.00006 0.98721 53. RY*( 12) C 1 0.00000 3.23489 54. RY*( 13) C 1 0.00001 1.66983 55. RY*( 14) C 1 0.00001 3.23682 56. RY*( 15) C 1 0.00000 1.85495 57. RY*( 16) C 1 0.00000 2.00994 58. RY*( 17) C 1 0.00000 2.67625 59. RY*( 18) C 1 0.00000 3.45622 60. RY*( 19) C 1 0.00001 1.37787 61. RY*( 20) C 1 0.00000 22.72376 62. RY*( 21) C 1 0.00000 0.28090 63. RY*( 22) C 1 0.00000 3.53691 64. RY*( 1) C 2 0.00217 0.83377 65. RY*( 2) C 2 0.00082 0.96278 66. RY*( 3) C 2 0.00041 1.65790 67. RY*( 4) C 2 0.00027 1.00800 68. RY*( 5) C 2 0.00021 0.89237 69. RY*( 6) C 2 0.00011 1.28143 70. RY*( 7) C 2 0.00008 1.51550 71. RY*( 8) C 2 0.00002 1.63895 72. RY*( 9) C 2 0.00001 1.35677 73. RY*( 10) C 2 0.00000 23.13532 74. RY*( 11) C 2 0.00001 2.06099 75. RY*( 12) C 2 0.00000 3.19853 76. RY*( 13) C 2 0.00000 1.36510 77. RY*( 14) C 2 0.00000 2.87439 78. RY*( 15) C 2 0.00000 3.15379 79. RY*( 16) C 2 0.00000 1.36412 80. RY*( 17) C 2 0.00000 1.29392 81. RY*( 18) C 2 0.00000 2.47601 82. RY*( 19) C 2 0.00001 1.98565 83. RY*( 20) C 2 0.00001 2.23665 84. RY*( 21) C 2 0.00001 0.95241 85. RY*( 22) C 2 0.00000 3.25011 86. RY*( 1) H 3 0.00059 0.83441 87. RY*( 2) H 3 0.00013 2.06114 88. RY*( 3) H 3 0.00010 1.94517 89. RY*( 4) H 3 0.00006 2.14074 90. RY*( 5) H 3 0.00001 2.68353 91. RY*( 1) H 4 0.00093 0.72134 92. RY*( 2) H 4 0.00016 2.04097 93. RY*( 3) H 4 0.00012 2.04833 94. RY*( 4) H 4 0.00006 2.15884 95. RY*( 5) H 4 0.00004 2.76849 96. RY*( 1) H 5 0.00099 0.71185 97. RY*( 2) H 5 0.00017 2.05222 98. RY*( 3) H 5 0.00011 2.04600 99. RY*( 4) H 5 0.00005 2.52323 100. RY*( 5) H 5 0.00005 2.40841 101. RY*( 1) C 6 0.00658 1.33238 102. RY*( 2) C 6 0.00417 1.14952 103. RY*( 3) C 6 0.00156 2.10848 104. RY*( 4) C 6 0.00145 1.03802 105. RY*( 5) C 6 0.00085 2.04668 106. RY*( 6) C 6 0.00047 1.46953 107. RY*( 7) C 6 0.00043 3.04499 108. RY*( 8) C 6 0.00033 1.78002 109. RY*( 9) C 6 0.00021 1.62863 110. RY*( 10) C 6 0.00015 2.22728 111. RY*( 11) C 6 0.00008 3.17234 112. RY*( 12) C 6 0.00008 2.70786 113. RY*( 13) C 6 0.00006 2.47490 114. RY*( 14) C 6 0.00004 2.67181 115. RY*( 15) C 6 0.00004 3.72089 116. RY*( 16) C 6 0.00003 1.57228 117. RY*( 17) C 6 0.00000 2.73632 118. RY*( 18) C 6 0.00000 18.42894 119. RY*( 19) C 6 0.00001 2.70532 120. RY*( 20) C 6 0.00000 0.77462 121. RY*( 21) C 6 0.00000 2.31766 122. RY*( 22) C 6 0.00000 3.44989 123. RY*( 1) C 7 0.00568 1.33778 124. RY*( 2) C 7 0.00213 1.44679 125. RY*( 3) C 7 0.00106 0.44563 126. RY*( 4) C 7 0.00092 1.80233 127. RY*( 5) C 7 0.00044 1.78855 128. RY*( 6) C 7 0.00041 2.62081 129. RY*( 7) C 7 0.00024 1.43065 130. RY*( 8) C 7 0.00019 1.45885 131. RY*( 9) C 7 0.00016 2.15096 132. RY*( 10) C 7 0.00012 1.14726 133. RY*( 11) C 7 0.00009 1.51596 134. RY*( 12) C 7 0.00004 1.18612 135. RY*( 13) C 7 0.00004 3.06589 136. RY*( 14) C 7 0.00004 2.80986 137. RY*( 15) C 7 0.00003 3.47530 138. RY*( 16) C 7 0.00001 2.54253 139. RY*( 17) C 7 0.00001 2.98696 140. RY*( 18) C 7 0.00000 3.30419 141. RY*( 19) C 7 0.00000 18.33888 142. RY*( 20) C 7 0.00000 2.89067 143. RY*( 21) C 7 0.00001 1.88327 144. RY*( 22) C 7 0.00000 3.54512 145. RY*( 1) C 8 0.00697 1.29384 146. RY*( 2) C 8 0.00260 1.11888 147. RY*( 3) C 8 0.00118 0.81287 148. RY*( 4) C 8 0.00099 1.47042 149. RY*( 5) C 8 0.00049 2.22984 150. RY*( 6) C 8 0.00040 2.90526 151. RY*( 7) C 8 0.00025 1.78653 152. RY*( 8) C 8 0.00019 1.61157 153. RY*( 9) C 8 0.00016 1.65925 154. RY*( 10) C 8 0.00010 1.68875 155. RY*( 11) C 8 0.00006 2.88560 156. RY*( 12) C 8 0.00006 1.34441 157. RY*( 13) C 8 0.00004 3.09125 158. RY*( 14) C 8 0.00004 1.67062 159. RY*( 15) C 8 0.00002 1.86086 160. RY*( 16) C 8 0.00002 2.92542 161. RY*( 17) C 8 0.00001 2.96007 162. RY*( 18) C 8 0.00000 3.35665 163. RY*( 19) C 8 0.00000 19.06022 164. RY*( 20) C 8 0.00001 1.26089 165. RY*( 21) C 8 0.00000 2.69454 166. RY*( 22) C 8 0.00000 3.39392 167. RY*( 1) C 9 0.00618 1.37296 168. RY*( 2) C 9 0.00419 1.13843 169. RY*( 3) C 9 0.00244 0.78651 170. RY*( 4) C 9 0.00094 2.27085 171. RY*( 5) C 9 0.00083 2.18608 172. RY*( 6) C 9 0.00053 1.75024 173. RY*( 7) C 9 0.00044 1.96001 174. RY*( 8) C 9 0.00039 2.55672 175. RY*( 9) C 9 0.00025 1.31742 176. RY*( 10) C 9 0.00013 2.13097 177. RY*( 11) C 9 0.00013 2.02702 178. RY*( 12) C 9 0.00010 3.30650 179. RY*( 13) C 9 0.00006 3.86902 180. RY*( 14) C 9 0.00007 2.01926 181. RY*( 15) C 9 0.00004 1.85540 182. RY*( 16) C 9 0.00004 2.65657 183. RY*( 17) C 9 0.00002 3.04735 184. RY*( 18) C 9 0.00001 2.29581 185. RY*( 19) C 9 0.00000 2.92642 186. RY*( 20) C 9 0.00001 1.11283 187. RY*( 21) C 9 0.00000 18.73257 188. RY*( 22) C 9 0.00000 3.43690 189. RY*( 1) C 10 0.00579 1.33985 190. RY*( 2) C 10 0.00216 1.39213 191. RY*( 3) C 10 0.00112 0.56856 192. RY*( 4) C 10 0.00104 1.70505 193. RY*( 5) C 10 0.00048 2.11114 194. RY*( 6) C 10 0.00042 2.14438 195. RY*( 7) C 10 0.00024 1.76216 196. RY*( 8) C 10 0.00023 1.67728 197. RY*( 9) C 10 0.00015 1.84747 198. RY*( 10) C 10 0.00010 1.60226 199. RY*( 11) C 10 0.00007 1.07018 200. RY*( 12) C 10 0.00006 2.22534 201. RY*( 13) C 10 0.00004 2.36154 202. RY*( 14) C 10 0.00004 2.44048 203. RY*( 15) C 10 0.00001 1.87293 204. RY*( 16) C 10 0.00001 3.08241 205. RY*( 17) C 10 0.00002 4.02070 206. RY*( 18) C 10 0.00001 1.08923 207. RY*( 19) C 10 0.00000 2.73143 208. RY*( 20) C 10 0.00000 19.39019 209. RY*( 21) C 10 0.00000 3.27088 210. RY*( 22) C 10 0.00000 3.40887 211. RY*( 1) C 11 0.00674 1.29750 212. RY*( 2) C 11 0.00220 1.14584 213. RY*( 3) C 11 0.00114 0.50278 214. RY*( 4) C 11 0.00106 1.87745 215. RY*( 5) C 11 0.00051 1.49625 216. RY*( 6) C 11 0.00039 2.84728 217. RY*( 7) C 11 0.00025 2.24332 218. RY*( 8) C 11 0.00016 2.07936 219. RY*( 9) C 11 0.00013 1.14128 220. RY*( 10) C 11 0.00008 1.55424 221. RY*( 11) C 11 0.00006 1.75809 222. RY*( 12) C 11 0.00004 3.05417 223. RY*( 13) C 11 0.00002 2.50050 224. RY*( 14) C 11 0.00001 2.73592 225. RY*( 15) C 11 0.00001 3.05049 226. RY*( 16) C 11 0.00000 1.00187 227. RY*( 17) C 11 0.00001 1.46134 228. RY*( 18) C 11 0.00000 2.98332 229. RY*( 19) C 11 0.00000 18.87140 230. RY*( 20) C 11 0.00001 3.08266 231. RY*( 21) C 11 0.00000 2.84446 232. RY*( 22) C 11 0.00000 3.45663 233. RY*( 1) H 12 0.00083 1.30548 234. RY*( 2) H 12 0.00020 1.94393 235. RY*( 3) H 12 0.00016 2.13939 236. RY*( 4) H 12 0.00006 2.60528 237. RY*( 5) H 12 0.00004 2.58684 238. RY*( 1) H 13 0.00075 1.29235 239. RY*( 2) H 13 0.00020 1.95091 240. RY*( 3) H 13 0.00018 1.98170 241. RY*( 4) H 13 0.00006 2.67174 242. RY*( 5) H 13 0.00005 2.65623 243. RY*( 1) C 14 0.00756 0.82538 244. RY*( 2) C 14 0.00275 1.11608 245. RY*( 3) C 14 0.00264 1.14572 246. RY*( 4) C 14 0.00172 1.64688 247. RY*( 5) C 14 0.00125 1.23497 248. RY*( 6) C 14 0.00072 2.08851 249. RY*( 7) C 14 0.00041 1.69483 250. RY*( 8) C 14 0.00028 1.65702 251. RY*( 9) C 14 0.00025 1.60462 252. RY*( 10) C 14 0.00019 2.87297 253. RY*( 11) C 14 0.00012 2.15506 254. RY*( 12) C 14 0.00006 2.15783 255. RY*( 13) C 14 0.00006 1.28335 256. RY*( 14) C 14 0.00004 2.68573 257. RY*( 15) C 14 0.00002 2.37962 258. RY*( 16) C 14 0.00001 2.25398 259. RY*( 17) C 14 0.00000 1.19797 260. RY*( 18) C 14 0.00000 3.02910 261. RY*( 19) C 14 0.00001 2.43502 262. RY*( 20) C 14 0.00001 1.96169 263. RY*( 21) C 14 0.00000 22.00550 264. RY*( 22) C 14 0.00000 3.42406 265. RY*( 1) C 15 0.00241 0.68771 266. RY*( 2) C 15 0.00180 0.87025 267. RY*( 3) C 15 0.00043 1.16368 268. RY*( 4) C 15 0.00027 0.85174 269. RY*( 5) C 15 0.00025 1.12883 270. RY*( 6) C 15 0.00020 0.98314 271. RY*( 7) C 15 0.00014 1.95022 272. RY*( 8) C 15 0.00008 2.20123 273. RY*( 9) C 15 0.00005 2.30834 274. RY*( 10) C 15 0.00004 1.23695 275. RY*( 11) C 15 0.00001 0.82606 276. RY*( 12) C 15 0.00002 0.79131 277. RY*( 13) C 15 0.00001 1.53785 278. RY*( 14) C 15 0.00000 3.20683 279. RY*( 15) C 15 0.00001 1.15334 280. RY*( 16) C 15 0.00000 2.91567 281. RY*( 17) C 15 0.00000 22.94291 282. RY*( 18) C 15 0.00000 1.91555 283. RY*( 19) C 15 0.00001 2.78987 284. RY*( 20) C 15 0.00001 2.91238 285. RY*( 21) C 15 0.00000 2.87631 286. RY*( 22) C 15 0.00000 3.53153 287. RY*( 1) H 16 0.00077 0.95999 288. RY*( 2) H 16 0.00017 1.94752 289. RY*( 3) H 16 0.00010 2.04061 290. RY*( 4) H 16 0.00008 2.09579 291. RY*( 5) H 16 0.00003 2.67534 292. RY*( 1) H 17 0.00075 0.84017 293. RY*( 2) H 17 0.00018 2.02181 294. RY*( 3) H 17 0.00012 2.07745 295. RY*( 4) H 17 0.00006 2.04042 296. RY*( 5) H 17 0.00003 2.80760 297. RY*( 1) H 18 0.00144 0.82871 298. RY*( 2) H 18 0.00014 2.03402 299. RY*( 3) H 18 0.00012 2.09253 300. RY*( 4) H 18 0.00008 2.37757 301. RY*( 5) H 18 0.00003 2.40845 302. RY*( 1) O 19 0.00265 0.72584 303. RY*( 2) O 19 0.00104 0.99173 304. RY*( 3) O 19 0.00047 0.79303 305. RY*( 4) O 19 0.00009 1.80560 306. RY*( 5) O 19 0.00005 1.65453 307. RY*( 6) O 19 0.00003 2.03210 308. RY*( 7) O 19 0.00004 1.43675 309. RY*( 8) O 19 0.00001 1.62180 310. RY*( 9) O 19 0.00002 1.57106 311. RY*( 10) O 19 0.00001 1.95963 312. RY*( 11) O 19 0.00000 5.02102 313. RY*( 12) O 19 0.00000 5.05798 314. RY*( 13) O 19 0.00001 1.80805 315. RY*( 14) O 19 0.00000 6.92517 316. RY*( 15) O 19 0.00000 2.15650 317. RY*( 16) O 19 0.00000 6.84646 318. RY*( 17) O 19 0.00000 2.12593 319. RY*( 18) O 19 0.00000 6.97367 320. RY*( 19) O 19 0.00000 49.67028 321. RY*( 20) O 19 0.00000 6.83054 322. RY*( 21) O 19 0.00000 4.88464 323. RY*( 22) O 19 0.00000 6.38999 324. RY*( 1) H 20 0.00170 1.67766 325. RY*( 2) H 20 0.00107 1.71271 326. RY*( 3) H 20 0.00071 1.09280 327. RY*( 4) H 20 0.00030 2.13525 328. RY*( 5) H 20 0.00001 2.64318 329. RY*( 1) H 21 0.00219 0.45717 330. RY*( 2) H 21 0.00023 2.28958 331. RY*( 3) H 21 0.00019 2.24412 332. RY*( 4) H 21 0.00005 2.50666 333. RY*( 5) H 21 0.00005 2.74128 334. RY*( 1) H 22 0.00082 1.40709 335. RY*( 2) H 22 0.00020 1.98119 336. RY*( 3) H 22 0.00017 1.99309 337. RY*( 4) H 22 0.00006 2.61195 338. RY*( 5) H 22 0.00004 2.61001 339. RY*( 1) H 23 0.00081 1.29474 340. RY*( 2) H 23 0.00021 1.95280 341. RY*( 3) H 23 0.00016 2.04628 342. RY*( 4) H 23 0.00005 2.64361 343. RY*( 5) H 23 0.00004 2.63647 344. RY*( 1) H 24 0.00126 0.79249 345. RY*( 2) H 24 0.00018 2.08282 346. RY*( 3) H 24 0.00014 2.18837 347. RY*( 4) H 24 0.00004 2.49002 348. RY*( 5) H 24 0.00005 2.57759 349. RY*( 1) H 25 0.00125 0.78852 350. RY*( 2) H 25 0.00018 2.08477 351. RY*( 3) H 25 0.00014 2.17782 352. RY*( 4) H 25 0.00005 2.20619 353. RY*( 5) H 25 0.00003 2.86306 354. BD*( 1) C 1 - C 2 0.00543 0.38486 355. BD*( 1) C 1 - C 6 0.02435 0.41970 356. BD*( 1) C 1 - H 24 0.01605 0.38948 357. BD*( 1) C 1 - H 25 0.01679 0.38886 358. BD*( 1) C 2 - H 3 0.00528 0.40327 359. BD*( 1) C 2 - H 4 0.00904 0.39796 360. BD*( 1) C 2 - H 5 0.00905 0.39810 361. BD*( 1) C 6 - C 7 0.02517 0.57888 362. BD*( 1) C 6 - C 11 0.02260 0.57725 363. BD*( 2) C 6 - C 11 0.34498 0.03930 370(v),365(v),213(g),357(v) 356(v) 364. BD*( 1) C 7 - C 8 0.01454 0.58424 365. BD*( 2) C 7 - C 8 0.32408 0.03607 370(v),363(v),125(g),147(g) 366. BD*( 1) C 7 - H 23 0.01520 0.44142 367. BD*( 1) C 8 - C 9 0.02294 0.57608 368. BD*( 1) C 8 - H 22 0.01439 0.44165 369. BD*( 1) C 9 - C 10 0.02460 0.57581 370. BD*( 2) C 9 - C 10 0.36149 0.03710 365(v),363(v),376(v),191(g) 377(v),169(g) 371. BD*( 1) C 9 - C 14 0.03739 0.41145 372. BD*( 1) C 10 - C 11 0.01474 0.58145 373. BD*( 1) C 10 - H 13 0.01492 0.43942 374. BD*( 1) C 11 - H 12 0.01509 0.42949 375. BD*( 1) C 14 - C 15 0.02187 0.38093 376. BD*( 1) C 14 - O 19 0.03430 0.27646 377. BD*( 1) C 14 - H 21 0.03074 0.37926 378. BD*( 1) C 15 - H 16 0.00554 0.41051 379. BD*( 1) C 15 - H 17 0.00676 0.39843 380. BD*( 1) C 15 - H 18 0.00941 0.39264 381. BD*( 1) O 19 - H 20 0.00877 0.43172 ------------------------------- Total Lewis 80.39766 ( 98.0459%) Valence non-Lewis 1.45552 ( 1.7750%) Rydberg non-Lewis 0.14682 ( 0.1790%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C10H14O1\CESCHWARZ\30-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C10H14O\\0,1\C\C,1,1.5279485\H,2,1.09188226,1,110.1856313\H ,2,1.092517959,1,111.8027288,3,119.4613918,0\H,2,1.092627504,1,111.668 1199,3,-119.5682168,0\C,1,1.517594373,2,116.5063414,3,179.0677332,0\C, 6,1.396219457,1,123.2015608,2,4.33849596,0\C,7,1.389955094,6,121.08828 71,1,179.5009127,0\C,8,1.396041433,7,121.3460621,6,0.09381758,0\C,9,1. 395530553,8,117.6825245,7,-0.12610852,0\C,10,1.390304737,9,120.8806194 ,8,0.14478935,0\H,11,1.085581242,10,119.1317162,9,179.9377518,0\H,10,1 .082658631,9,120.3232571,8,-179.6808577,0\C,9,1.521701713,8,118.749189 1,7,179.5439204,0\C,14,1.524487983,9,115.547893,8,177.0276016,0\H,15,1 .090379668,14,109.0151573,9,179.8929972,0\H,15,1.092613878,14,111.4625 68,9,-60.46849466,0\H,15,1.09353129,14,111.5644353,9,60.71579016,0\O,1 4,1.439529179,15,110.5491664,16,53.21603464,0\H,19,0.96497268,14,108.0 969969,15,76.31361666,0\H,14,1.09403802,15,108.130778,16,-59.0737847,0 \H,8,1.084213464,7,119.5655266,6,179.5226505,0\H,7,1.082665412,6,120.1 024102,11,-179.9629847,0\H,1,1.095463648,2,109.0303421,3,56.3179956,0\ H,1,1.095954896,2,108.945162,3,-58.16239966,0\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-464.8639384\RMSD=6.355e-09\Dipole=0.7795053,0.0222311, -0.1289386\Quadrupole=-3.0713735,-0.1398882,3.2112617,-1.444374,0.9952 098,0.4829685\PG=C01 [X(C10H14O1)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 15 minutes 3.7 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 30 13:37:17 2019.