Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557327/Gau-6869.inp" -scrdir="/scratch/webmo-13362/557327/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6870. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------------- C7H13(+1) R 3-methylcyclohexylium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43585 B2 1.43734 B3 1.53463 B4 1.53506 B5 1.52844 B6 1.09298 B7 1.09021 B8 1.09617 B9 1.09165 B10 1.0951 B11 1.52873 B12 1.09148 B13 1.09246 B14 1.09371 B15 1.09914 B16 1.11793 B17 1.08832 B18 1.1174 B19 1.09853 A1 124.364 A2 117.57373 A3 110.34357 A4 116.95324 A5 108.38759 A6 109.06283 A7 109.89532 A8 109.51195 A9 106.6496 A10 110.80604 A11 110.42564 A12 111.34664 A13 110.96133 A14 109.4085 A15 100.37076 A16 117.7257 A17 99.85988 A18 109.61225 D1 12.69526 D2 -33.84081 D3 -11.70477 D4 -88.80824 D5 155.3317 D6 66.59054 D7 -176.61453 D8 83.13382 D9 -159.25758 D10 -176.26105 D11 -56.36314 D12 64.01017 D13 146.46273 D14 -108.6852 D15 173.45342 D16 109.4875 D17 -145.89271 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 1.435848 3 6 0 1.186479 0.000000 2.247153 4 6 0 2.521921 0.298951 1.552668 5 6 0 2.515719 -0.257415 0.121997 6 6 0 1.334086 0.276392 -0.692786 7 1 0 1.434227 1.356111 -0.829830 8 1 0 1.316518 -0.166445 -1.688855 9 1 0 2.481610 -1.352553 0.155082 10 1 0 3.450886 0.010883 -0.373161 11 1 0 2.605939 1.389036 1.490130 12 6 0 3.694460 -0.224962 2.381930 13 1 0 4.642831 0.048562 1.915994 14 1 0 3.683839 0.190245 3.392359 15 1 0 3.659827 -1.315075 2.463465 16 1 0 1.000238 0.572744 3.166603 17 1 0 1.153748 -1.041706 2.651557 18 1 0 -0.959462 -0.086612 1.942177 19 1 0 -0.367262 -1.037834 -0.191344 20 1 0 -0.856804 0.580259 -0.368725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435848 0.000000 3 C 2.541148 1.437341 0.000000 4 C 2.976615 2.542264 1.534629 0.000000 5 C 2.531796 2.849791 2.519807 1.535057 0.000000 6 C 1.528440 2.527303 2.956589 2.540379 1.531365 7 H 2.141182 3.004886 3.371682 2.824352 2.163115 8 H 2.147826 3.394805 3.941672 3.489565 2.173832 9 H 2.830519 3.102926 2.807762 2.163871 1.096168 10 H 3.471021 3.896313 3.463193 2.157494 1.091652 11 H 3.307692 2.953521 2.125411 1.095105 2.142598 12 C 4.401503 3.820302 2.521654 1.528727 2.549074 13 H 5.022875 4.667845 3.472519 2.166324 2.799402 14 H 5.011483 4.175499 2.753996 2.178608 3.501452 15 H 4.603522 4.022406 2.809566 2.174733 2.812490 16 H 3.369850 2.079429 1.099141 2.235010 3.500782 17 H 3.073604 1.973381 1.117929 2.208352 2.978045 18 H 2.167976 1.088319 2.169234 3.524259 3.926718 19 H 1.117404 1.964621 3.072048 3.629869 3.003134 20 H 1.098532 2.080216 3.369648 3.897008 3.509475 6 7 8 9 10 6 C 0.000000 7 H 1.092979 0.000000 8 H 1.090214 1.752129 0.000000 9 H 2.165445 3.066581 2.482820 0.000000 10 H 2.157197 2.466800 2.513568 1.754278 0.000000 11 H 2.760563 2.599270 3.766706 3.051904 2.466798 12 C 3.908529 4.233656 4.714798 2.775125 2.775875 13 H 4.219649 4.420902 4.909738 3.120066 2.581160 14 H 4.713509 4.924112 5.616954 3.782267 3.776980 15 H 4.231283 4.788979 4.904306 2.591956 3.138195 16 H 3.885120 4.095545 4.921576 3.869172 4.341808 17 H 3.599241 4.236538 4.430774 2.844685 3.941283 18 H 3.512144 3.936396 4.286123 4.078883 4.982115 19 H 2.207536 3.063331 2.415983 2.887062 3.963725 20 H 2.235475 2.462394 2.650215 3.892960 4.345159 11 12 13 14 15 11 H 0.000000 12 C 2.141301 0.000000 13 H 2.475310 1.091476 0.000000 14 H 2.493480 1.092463 1.766180 0.000000 15 H 3.061091 1.093707 1.767916 1.769014 0.000000 16 H 2.460726 2.917341 3.886808 2.720108 3.336417 17 H 3.060438 2.682347 3.728732 2.909957 2.527952 18 H 3.885096 4.676699 5.603985 4.872363 4.808190 19 H 4.190104 4.876482 5.542757 5.546397 4.831388 20 H 4.012487 5.378521 5.979016 5.908917 5.658051 16 17 18 19 20 16 H 0.000000 17 H 1.701554 0.000000 18 H 2.402997 2.425094 0.000000 19 H 3.967345 3.224216 2.409862 0.000000 20 H 3.993396 3.974317 2.407389 1.699806 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934427 0.103162 0.086796 2 6 0 -1.118449 1.282990 0.024776 3 6 0 0.317173 1.273797 -0.044894 4 6 0 1.004902 -0.063194 -0.352415 5 6 0 0.213803 -1.224723 0.265172 6 6 0 -1.245750 -1.231234 -0.198230 7 1 0 -1.293833 -1.421285 -1.273484 8 1 0 -1.804721 -2.031325 0.287541 9 1 0 0.257794 -1.157417 1.358387 10 1 0 0.687514 -2.169347 -0.008665 11 1 0 0.985413 -0.183036 -1.440768 12 6 0 2.464732 -0.039792 0.100747 13 1 0 2.965642 -0.968024 -0.179957 14 1 0 3.010052 0.788676 -0.357230 15 1 0 2.535583 0.067529 1.186867 16 1 0 0.658883 2.124568 -0.651139 17 1 0 0.570717 1.644420 0.978883 18 1 0 -1.614595 2.247198 0.117401 19 1 0 -2.294409 0.174743 1.142202 20 1 0 -2.875934 0.277268 -0.451742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872809 2.2312255 1.6030791 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 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 **** 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 **** There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1252363324 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.934427 0.103162 0.086796 2 C 2 1.9255 1.100 -1.118449 1.282990 0.024776 3 C 3 1.9255 1.100 0.317173 1.273797 -0.044894 4 C 4 1.9255 1.100 1.004902 -0.063194 -0.352415 5 C 5 1.9255 1.100 0.213803 -1.224723 0.265172 6 C 6 1.9255 1.100 -1.245750 -1.231234 -0.198230 7 H 7 1.4430 1.100 -1.293833 -1.421285 -1.273484 8 H 8 1.4430 1.100 -1.804721 -2.031325 0.287541 9 H 9 1.4430 1.100 0.257794 -1.157417 1.358387 10 H 10 1.4430 1.100 0.687514 -2.169347 -0.008665 11 H 11 1.4430 1.100 0.985413 -0.183036 -1.440768 12 C 12 1.9255 1.100 2.464732 -0.039792 0.100747 13 H 13 1.4430 1.100 2.965642 -0.968024 -0.179957 14 H 14 1.4430 1.100 3.010052 0.788676 -0.357230 15 H 15 1.4430 1.100 2.535583 0.067529 1.186867 16 H 16 1.4430 1.100 0.658883 2.124568 -0.651139 17 H 17 1.4430 1.100 0.570717 1.644420 0.978883 18 H 18 1.4430 1.100 -1.614595 2.247198 0.117401 19 H 19 1.4430 1.100 -2.294409 0.174743 1.142202 20 H 20 1.4430 1.100 -2.875934 0.277268 -0.451742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1393 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1018 80. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.436523031 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0052 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31921 -10.22918 -10.22720 -10.20061 -10.19291 Alpha occ. eigenvalues -- -10.18264 -10.16901 -0.90680 -0.81711 -0.79980 Alpha occ. eigenvalues -- -0.72095 -0.65657 -0.63176 -0.57189 -0.54960 Alpha occ. eigenvalues -- -0.49689 -0.48194 -0.47619 -0.45935 -0.43385 Alpha occ. eigenvalues -- -0.42309 -0.41329 -0.39106 -0.36907 -0.35092 Alpha occ. eigenvalues -- -0.34855 -0.34092 Alpha virt. eigenvalues -- -0.15753 -0.00696 0.01365 0.01869 0.02082 Alpha virt. eigenvalues -- 0.03677 0.04363 0.04734 0.05082 0.05956 Alpha virt. eigenvalues -- 0.06934 0.07580 0.08263 0.08935 0.08999 Alpha virt. eigenvalues -- 0.09658 0.10162 0.11438 0.12844 0.13109 Alpha virt. eigenvalues -- 0.13612 0.14258 0.14920 0.15263 0.15647 Alpha virt. eigenvalues -- 0.16443 0.16670 0.17391 0.17646 0.18194 Alpha virt. eigenvalues -- 0.19552 0.20148 0.20630 0.21286 0.22037 Alpha virt. eigenvalues -- 0.22718 0.23122 0.23760 0.24279 0.24556 Alpha virt. eigenvalues -- 0.25179 0.25861 0.27419 0.27755 0.28727 Alpha virt. eigenvalues -- 0.30699 0.31377 0.32205 0.34372 0.37228 Alpha virt. eigenvalues -- 0.39391 0.40225 0.41950 0.43567 0.45648 Alpha virt. eigenvalues -- 0.46788 0.47170 0.48482 0.49336 0.50058 Alpha virt. eigenvalues -- 0.52147 0.52317 0.53221 0.54085 0.54295 Alpha virt. eigenvalues -- 0.57124 0.57494 0.58166 0.59273 0.60680 Alpha virt. eigenvalues -- 0.61982 0.62818 0.63218 0.63775 0.66029 Alpha virt. eigenvalues -- 0.67176 0.67446 0.68482 0.69056 0.70372 Alpha virt. eigenvalues -- 0.72176 0.72792 0.73894 0.74228 0.76550 Alpha virt. eigenvalues -- 0.77553 0.79769 0.82237 0.83367 0.84708 Alpha virt. eigenvalues -- 0.85820 0.88568 0.90624 0.94054 0.95703 Alpha virt. eigenvalues -- 0.98130 1.01128 1.02414 1.07406 1.09975 Alpha virt. eigenvalues -- 1.10645 1.11796 1.12788 1.14203 1.18500 Alpha virt. eigenvalues -- 1.20806 1.22903 1.24255 1.24823 1.25412 Alpha virt. eigenvalues -- 1.26106 1.26685 1.29162 1.30882 1.33087 Alpha virt. eigenvalues -- 1.35054 1.37604 1.39012 1.40315 1.43144 Alpha virt. eigenvalues -- 1.45429 1.47245 1.48583 1.51411 1.53634 Alpha virt. eigenvalues -- 1.60162 1.67310 1.72803 1.75741 1.77763 Alpha virt. eigenvalues -- 1.80263 1.80726 1.84123 1.85212 1.90573 Alpha virt. eigenvalues -- 1.92503 1.93109 1.98792 2.00263 2.04458 Alpha virt. eigenvalues -- 2.09919 2.11692 2.14507 2.16308 2.19034 Alpha virt. eigenvalues -- 2.21142 2.21610 2.25961 2.26204 2.27588 Alpha virt. eigenvalues -- 2.29260 2.29673 2.33721 2.34267 2.36711 Alpha virt. eigenvalues -- 2.38013 2.39874 2.42660 2.45479 2.46217 Alpha virt. eigenvalues -- 2.48511 2.52963 2.54559 2.59931 2.65078 Alpha virt. eigenvalues -- 2.66862 2.69549 2.70213 2.72605 2.73587 Alpha virt. eigenvalues -- 2.76032 2.78608 2.81239 2.83554 2.85087 Alpha virt. eigenvalues -- 2.85827 2.88213 2.91424 2.96493 2.98797 Alpha virt. eigenvalues -- 3.03829 3.13786 3.16256 3.19011 3.21527 Alpha virt. eigenvalues -- 3.24987 3.26715 3.29497 3.31898 3.32408 Alpha virt. eigenvalues -- 3.36448 3.38432 3.40567 3.40835 3.43724 Alpha virt. eigenvalues -- 3.44812 3.47078 3.48877 3.49352 3.52747 Alpha virt. eigenvalues -- 3.53545 3.55427 3.56167 3.58120 3.59801 Alpha virt. eigenvalues -- 3.62436 3.64109 3.65269 3.66354 3.68793 Alpha virt. eigenvalues -- 3.71194 3.72129 3.74426 3.77395 3.79987 Alpha virt. eigenvalues -- 3.84159 3.87002 3.92145 3.97357 4.04807 Alpha virt. eigenvalues -- 4.14437 4.15862 4.22055 4.25338 4.25928 Alpha virt. eigenvalues -- 4.27523 4.35471 4.37744 4.42258 4.51772 Alpha virt. eigenvalues -- 4.52757 4.59557 4.77761 23.74362 23.84369 Alpha virt. eigenvalues -- 23.88984 23.96215 23.99705 24.05285 24.08851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.31921 -10.22918 -10.22720 -10.20061 -10.19291 1 1 C 1S 0.00130 0.56292 0.00213 0.00001 -0.00185 2 2S 0.00110 0.46304 0.00183 0.00001 -0.00163 3 2PX 0.00044 0.00026 0.00015 0.00007 0.00017 4 2PY 0.00053 0.00014 0.00008 0.00002 -0.00043 5 2PZ -0.00003 -0.00002 0.00001 -0.00004 -0.00011 6 3S 0.00052 0.02182 -0.00056 0.00014 0.00078 7 3PX -0.00154 -0.00055 -0.00103 -0.00029 -0.00024 8 3PY -0.00142 0.00158 -0.00059 -0.00031 0.00083 9 3PZ 0.00008 0.00069 -0.00002 0.00005 0.00017 10 4S 0.00301 -0.01280 -0.00288 0.00011 0.01029 11 4PX 0.00021 -0.00656 -0.00234 -0.00098 0.00192 12 4PY -0.00290 0.00195 -0.00159 0.00006 0.00064 13 4PZ 0.00000 0.00051 0.00004 -0.00067 0.00028 14 5S -0.02422 -0.01201 0.01369 0.01406 0.03118 15 5PX -0.00390 0.00002 0.00259 0.00196 0.00630 16 5PY 0.00220 0.00059 0.00465 -0.00005 -0.00115 17 5PZ 0.00074 -0.00067 0.00028 -0.00050 -0.00140 18 6D 0 0.00001 -0.00027 0.00014 -0.00003 -0.00009 19 6D+1 0.00004 -0.00002 0.00003 -0.00001 -0.00003 20 6D-1 0.00002 0.00007 0.00002 0.00000 -0.00002 21 6D+2 -0.00001 0.00012 0.00006 0.00002 -0.00010 22 6D-2 -0.00007 0.00003 -0.00004 -0.00009 -0.00007 23 7D 0 0.00158 0.00195 -0.00070 -0.00003 0.00090 24 7D+1 0.00030 0.00084 0.00023 0.00073 0.00077 25 7D-1 -0.00003 -0.00034 0.00006 -0.00012 -0.00008 26 7D+2 0.00162 0.00048 -0.00138 -0.00082 0.00150 27 7D-2 -0.00227 0.00031 -0.00143 0.00011 0.00135 28 2 C 1S 0.56292 -0.00136 -0.00133 0.00001 0.00001 29 2S 0.46340 -0.00109 -0.00107 0.00003 0.00002 30 2PX -0.00001 -0.00040 0.00064 0.00021 -0.00005 31 2PY 0.00004 -0.00055 0.00000 -0.00004 -0.00016 32 2PZ 0.00008 0.00002 -0.00004 0.00001 0.00004 33 3S 0.01995 0.00053 0.00044 -0.00030 -0.00042 34 3PX 0.00001 0.00082 -0.00170 -0.00137 -0.00001 35 3PY -0.00010 0.00169 0.00032 0.00056 0.00113 36 3PZ 0.00023 -0.00006 0.00009 0.00005 -0.00012 37 4S -0.00522 0.00594 0.00747 -0.00461 0.00014 38 4PX -0.00236 0.00316 -0.00005 -0.00370 0.00197 39 4PY 0.00391 -0.00259 -0.00468 0.00163 0.00197 40 4PZ 0.00012 -0.00004 0.00018 -0.00043 -0.00054 41 5S 0.01840 -0.00714 -0.01278 -0.01582 -0.02765 42 5PX 0.00173 -0.00343 0.00365 -0.00054 -0.00313 43 5PY -0.00653 -0.00167 0.00360 0.00354 0.00371 44 5PZ -0.00011 0.00025 -0.00012 0.00037 0.00062 45 6D 0 -0.00088 0.00004 0.00005 0.00008 0.00009 46 6D+1 -0.00010 0.00004 -0.00005 0.00006 0.00006 47 6D-1 0.00002 0.00002 -0.00002 -0.00006 -0.00004 48 6D+2 -0.00002 -0.00002 0.00005 0.00002 0.00001 49 6D-2 -0.00002 0.00006 -0.00000 0.00004 0.00005 50 7D 0 -0.00075 0.00020 0.00000 -0.00048 -0.00082 51 7D+1 -0.00023 -0.00016 0.00023 -0.00040 -0.00035 52 7D-1 0.00028 0.00052 0.00033 0.00053 0.00069 53 7D+2 -0.00027 0.00082 -0.00434 -0.00198 0.00045 54 7D-2 -0.00034 -0.00457 -0.00057 -0.00040 -0.00168 55 3 C 1S 0.00126 -0.00215 0.56291 -0.00241 0.00001 56 2S 0.00107 -0.00170 0.46301 -0.00206 0.00000 57 2PX -0.00070 -0.00014 -0.00035 0.00027 -0.00008 58 2PY -0.00006 -0.00008 -0.00008 -0.00039 -0.00005 59 2PZ 0.00002 0.00004 0.00001 -0.00012 -0.00004 60 3S 0.00058 -0.00074 0.02225 0.00036 0.00020 61 3PX 0.00207 0.00098 -0.00051 -0.00079 0.00061 62 3PY 0.00043 0.00054 0.00113 0.00071 0.00002 63 3PZ -0.00009 -0.00018 0.00066 0.00020 0.00006 64 4S 0.00287 -0.00148 -0.01559 0.01348 -0.00386 65 4PX 0.00170 0.00207 0.00121 -0.00287 0.00123 66 4PY -0.00140 0.00153 0.00816 -0.00295 0.00147 67 4PZ 0.00030 -0.00037 -0.00025 0.00276 0.00020 68 5S -0.02174 0.00501 -0.01763 0.01058 0.00596 69 5PX -0.00167 -0.00434 -0.00086 -0.00060 -0.00345 70 5PY 0.00553 0.00180 0.00112 -0.00216 0.00123 71 5PZ 0.00046 0.00060 -0.00075 -0.00031 0.00017 72 6D 0 0.00001 0.00015 -0.00029 -0.00003 -0.00002 73 6D+1 -0.00003 -0.00001 -0.00008 -0.00002 -0.00000 74 6D-1 -0.00001 -0.00000 0.00003 0.00004 0.00003 75 6D+2 -0.00006 -0.00007 -0.00002 -0.00005 -0.00010 76 6D-2 -0.00005 0.00006 0.00004 -0.00009 -0.00002 77 7D 0 0.00160 -0.00076 0.00211 0.00037 0.00004 78 7D+1 0.00033 -0.00007 0.00014 0.00002 -0.00020 79 7D-1 -0.00036 -0.00024 -0.00093 -0.00063 -0.00062 80 7D+2 -0.00252 -0.00080 0.00015 0.00145 0.00038 81 7D-2 0.00068 -0.00196 0.00083 0.00143 -0.00071 82 4 C 1S -0.00001 -0.00002 0.00240 0.56300 0.00013 83 2S 0.00001 -0.00001 0.00191 0.46312 0.00014 84 2PX -0.00007 0.00000 -0.00016 -0.00005 -0.00004 85 2PY 0.00004 0.00011 0.00034 0.00028 -0.00001 86 2PZ -0.00005 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-0.00034 -0.00054 0.00060 -0.00043 107 7D+2 0.00048 0.00020 0.00153 -0.00009 0.00118 108 7D-2 0.00080 -0.00016 0.00119 -0.00004 0.00012 109 5 C 1S -0.00001 -0.00002 -0.00003 0.00350 0.00640 110 2S 0.00001 -0.00001 -0.00001 0.00284 0.00518 111 2PX -0.00001 -0.00006 -0.00003 0.00020 -0.00040 112 2PY 0.00001 0.00008 0.00012 0.00032 0.00004 113 2PZ -0.00010 0.00004 0.00003 -0.00015 -0.00014 114 3S -0.00023 -0.00013 -0.00022 0.00055 0.00107 115 3PX 0.00011 0.00051 0.00007 -0.00010 0.00041 116 3PY -0.00010 -0.00053 -0.00088 -0.00051 -0.00039 117 3PZ 0.00043 -0.00026 -0.00016 0.00002 0.00017 118 4S 0.00081 -0.00027 -0.00027 0.00866 0.00608 119 4PX -0.00004 0.00069 -0.00092 0.00023 -0.00037 120 4PY 0.00015 0.00042 -0.00038 0.00150 -0.00090 121 4PZ 0.00208 0.00079 0.00109 0.00013 -0.00005 122 5S 0.00784 -0.00312 0.00111 -0.00297 0.02558 123 5PX -0.00081 0.00175 -0.00210 -0.00111 -0.00604 124 5PY 0.00064 0.00029 -0.00128 -0.00119 0.00074 125 5PZ -0.00166 -0.00065 -0.00127 0.00048 -0.00345 126 6D 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0.00000 0.00000 0.00000 -0.00000 -0.00000 260 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 261 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 262 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 263 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 264 3S 0.00000 -0.00000 -0.00000 0.00001 0.00004 265 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 266 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 267 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 246 247 248 249 250 246 3S 0.01091 247 4PX 0.00000 0.00034 248 4PY 0.00000 0.00000 0.00049 249 4PZ 0.00000 0.00000 0.00000 0.00126 250 18 H 1S -0.00009 -0.00000 -0.00000 -0.00000 0.08143 251 2S -0.00035 -0.00001 -0.00000 -0.00000 0.07968 252 3S -0.00003 -0.00005 -0.00001 -0.00000 0.00578 253 4PX -0.00006 0.00000 0.00000 -0.00000 0.00000 254 4PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 255 4PZ 0.00001 0.00000 -0.00000 0.00000 0.00000 256 19 H 1S -0.00012 -0.00000 -0.00000 0.00000 -0.00000 257 2S -0.00073 -0.00000 -0.00000 0.00000 -0.00002 258 3S -0.00115 0.00000 -0.00001 0.00000 -0.00009 259 4PX -0.00001 -0.00000 -0.00000 0.00000 -0.00000 260 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 261 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 262 20 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00000 263 2S 0.00010 0.00000 0.00000 0.00000 -0.00004 264 3S 0.00008 0.00000 0.00000 0.00000 -0.00027 265 4PX 0.00001 0.00000 0.00000 0.00000 -0.00000 266 4PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 267 4PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 251 252 253 254 255 251 2S 0.15676 252 3S 0.01768 0.00900 253 4PX 0.00000 0.00000 0.00059 254 4PY 0.00000 0.00000 -0.00000 0.00160 255 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00014 256 19 H 1S -0.00001 -0.00007 -0.00000 -0.00000 0.00000 257 2S -0.00013 -0.00021 -0.00000 -0.00002 0.00002 258 3S -0.00031 -0.00014 -0.00001 -0.00004 0.00001 259 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 260 4PY -0.00001 -0.00005 0.00000 0.00000 -0.00000 261 4PZ -0.00001 -0.00001 -0.00000 -0.00000 0.00000 262 20 H 1S -0.00003 -0.00024 0.00000 -0.00000 0.00000 263 2S -0.00052 -0.00107 0.00000 -0.00003 0.00001 264 3S -0.00120 -0.00097 -0.00001 -0.00006 0.00001 265 4PX -0.00001 -0.00002 0.00000 -0.00000 0.00000 266 4PY -0.00001 -0.00005 0.00000 0.00000 -0.00000 267 4PZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 256 257 258 259 260 256 19 H 1S 0.07604 257 2S 0.07634 0.15480 258 3S 0.00627 0.02060 0.01099 259 4PX 0.00000 0.00000 0.00000 0.00049 260 4PY 0.00000 0.00000 0.00000 -0.00000 0.00027 261 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 262 20 H 1S 0.00000 -0.00018 -0.00100 0.00003 0.00000 263 2S -0.00019 -0.00232 -0.00387 0.00028 0.00001 264 3S -0.00153 -0.00541 -0.00086 0.00009 0.00000 265 4PX -0.00001 -0.00013 -0.00009 -0.00000 0.00000 266 4PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 267 4PZ 0.00011 0.00083 0.00007 0.00000 0.00000 261 262 263 264 265 261 4PZ 0.00133 262 20 H 1S 0.00007 0.07946 263 2S 0.00042 0.07876 0.15710 264 3S -0.00014 0.00770 0.02381 0.01213 265 4PX 0.00001 0.00000 0.00000 0.00000 0.00137 266 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 267 4PZ 0.00009 0.00000 0.00000 0.00000 0.00000 266 267 266 4PY 0.00029 267 4PZ -0.00000 0.00058 Gross orbital populations: 1 1 1 C 1S 1.10315 2 2S 0.88527 3 2PX 0.22723 4 2PY 0.22236 5 2PZ 0.21114 6 3S 0.75980 7 3PX 0.51742 8 3PY 0.51824 9 3PZ 0.48985 10 4S 0.39711 11 4PX 0.26130 12 4PY 0.19288 13 4PZ 0.29667 14 5S 0.21168 15 5PX 0.00312 16 5PY -0.03822 17 5PZ 0.01388 18 6D 0 0.00331 19 6D+1 0.00155 20 6D-1 0.00140 21 6D+2 0.00332 22 6D-2 0.00491 23 7D 0 0.01310 24 7D+1 0.00369 25 7D-1 0.02215 26 7D+2 0.03288 27 7D-2 0.01989 28 2 C 1S 1.10389 29 2S 0.88477 30 2PX 0.26332 31 2PY 0.26149 32 2PZ 0.07091 33 3S 0.84440 34 3PX 0.57190 35 3PY 0.56749 36 3PZ 0.18993 37 4S 0.42089 38 4PX 0.16467 39 4PY 0.21414 40 4PZ 0.14212 41 5S -0.13446 42 5PX -0.07423 43 5PY -0.00240 44 5PZ -0.00342 45 6D 0 0.00138 46 6D+1 0.00196 47 6D-1 0.00091 48 6D+2 0.00522 49 6D-2 0.00550 50 7D 0 0.00338 51 7D+1 0.02970 52 7D-1 0.01078 53 7D+2 0.03055 54 7D-2 0.03598 55 3 C 1S 1.10317 56 2S 0.88518 57 2PX 0.21836 58 2PY 0.23021 59 2PZ 0.21133 60 3S 0.76182 61 3PX 0.50472 62 3PY 0.53052 63 3PZ 0.49016 64 4S 0.39208 65 4PX 0.18804 66 4PY 0.27908 67 4PZ 0.30049 68 5S 0.28970 69 5PX -0.04380 70 5PY 0.01349 71 5PZ 0.01317 72 6D 0 0.00317 73 6D+1 0.00038 74 6D-1 0.00285 75 6D+2 0.00528 76 6D-2 0.00267 77 7D 0 0.01485 78 7D+1 0.00818 79 7D-1 0.01808 80 7D+2 0.02363 81 7D-2 0.02796 82 4 C 1S 1.10324 83 2S 0.88546 84 2PX 0.21318 85 2PY 0.20390 86 2PZ 0.22463 87 3S 0.74722 88 3PX 0.51094 89 3PY 0.48955 90 3PZ 0.50401 91 4S 0.37999 92 4PX 0.21643 93 4PY 0.20041 94 4PZ 0.26977 95 5S -0.33931 96 5PX -0.08754 97 5PY -0.02396 98 5PZ -0.00198 99 6D 0 0.00484 100 6D+1 0.00187 101 6D-1 0.00171 102 6D+2 0.00356 103 6D-2 0.00401 104 7D 0 0.02885 105 7D+1 0.01869 106 7D-1 0.01904 107 7D+2 0.03335 108 7D-2 0.03532 109 5 C 1S 1.10320 110 2S 0.88535 111 2PX 0.21098 112 2PY 0.21962 113 2PZ 0.22125 114 3S 0.74777 115 3PX 0.49822 116 3PY 0.49841 117 3PZ 0.49373 118 4S 0.41525 119 4PX 0.22600 120 4PY 0.26770 121 4PZ 0.29262 122 5S 0.06974 123 5PX -0.04457 124 5PY 0.02004 125 5PZ 0.00216 126 6D 0 0.00449 127 6D+1 0.00176 128 6D-1 0.00138 129 6D+2 0.00321 130 6D-2 0.00326 131 7D 0 0.02201 132 7D+1 0.01582 133 7D-1 0.00789 134 7D+2 0.01855 135 7D-2 0.02227 136 6 C 1S 1.10318 137 2S 0.88540 138 2PX 0.21557 139 2PY 0.20986 140 2PZ 0.22770 141 3S 0.74725 142 3PX 0.50379 143 3PY 0.48763 144 3PZ 0.50151 145 4S 0.40753 146 4PX 0.22566 147 4PY 0.25180 148 4PZ 0.29313 149 5S 0.15590 150 5PX -0.01541 151 5PY -0.03199 152 5PZ 0.00317 153 6D 0 0.00399 154 6D+1 0.00179 155 6D-1 0.00171 156 6D+2 0.00292 157 6D-2 0.00362 158 7D 0 0.01688 159 7D+1 0.01523 160 7D-1 0.01006 161 7D+2 0.01615 162 7D-2 0.02764 163 7 H 1S 0.27949 164 2S 0.49768 165 3S 0.05037 166 4PX 0.00442 167 4PY 0.00493 168 4PZ 0.01536 169 8 H 1S 0.27996 170 2S 0.50093 171 3S 0.05268 172 4PX 0.00760 173 4PY 0.01122 174 4PZ 0.00672 175 9 H 1S 0.27968 176 2S 0.49779 177 3S 0.06808 178 4PX 0.00438 179 4PY 0.00471 180 4PZ 0.01556 181 10 H 1S 0.28031 182 2S 0.50088 183 3S 0.06473 184 4PX 0.00659 185 4PY 0.01332 186 4PZ 0.00537 187 11 H 1S 0.28098 188 2S 0.51163 189 3S 0.07426 190 4PX 0.00441 191 4PY 0.00433 192 4PZ 0.01622 193 12 C 1S 1.10315 194 2S 0.88542 195 2PX 0.21128 196 2PY 0.22588 197 2PZ 0.22262 198 3S 0.74621 199 3PX 0.49051 200 3PY 0.49449 201 3PZ 0.49070 202 4S 0.45715 203 4PX 0.24789 204 4PY 0.32284 205 4PZ 0.32128 206 5S 0.26294 207 5PX -0.00346 208 5PY 0.02220 209 5PZ 0.01036 210 6D 0 0.00381 211 6D+1 0.00159 212 6D-1 0.00127 213 6D+2 0.00251 214 6D-2 0.00300 215 7D 0 0.01141 216 7D+1 0.01067 217 7D-1 0.00232 218 7D+2 0.00764 219 7D-2 0.01289 220 13 H 1S 0.27925 221 2S 0.49168 222 3S 0.06775 223 4PX 0.00719 224 4PY 0.01211 225 4PZ 0.00554 226 14 H 1S 0.27901 227 2S 0.49222 228 3S 0.06859 229 4PX 0.00776 230 4PY 0.01055 231 4PZ 0.00649 232 15 H 1S 0.27893 233 2S 0.49163 234 3S 0.06381 235 4PX 0.00455 236 4PY 0.00506 237 4PZ 0.01493 238 16 H 1S 0.26670 239 2S 0.47300 240 3S 0.02685 241 4PX 0.00538 242 4PY 0.01247 243 4PZ 0.00856 244 17 H 1S 0.25479 245 2S 0.46073 246 3S 0.01706 247 4PX 0.00546 248 4PY 0.00641 249 4PZ 0.01409 250 18 H 1S 0.27384 251 2S 0.47673 252 3S 0.01410 253 4PX 0.00712 254 4PY 0.01659 255 4PZ 0.00205 256 19 H 1S 0.25459 257 2S 0.45947 258 3S 0.01448 259 4PX 0.00681 260 4PY 0.00438 261 4PZ 0.01472 262 20 H 1S 0.26644 263 2S 0.47451 264 3S 0.02423 265 4PX 0.01444 266 4PY 0.00436 267 4PZ 0.00784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374012 0.337263 -0.075687 -0.066646 0.037094 0.044385 2 C 0.337263 4.768292 0.233092 0.044749 -0.030442 0.037814 3 C -0.075687 0.233092 5.652727 0.113721 -0.112406 0.016425 4 C -0.066646 0.044749 0.113721 4.982528 0.117690 0.050784 5 C 0.037094 -0.030442 -0.112406 0.117690 5.481114 -0.025625 6 C 0.044385 0.037814 0.016425 0.050784 -0.025625 5.516128 7 H -0.059992 0.000387 -0.002365 0.004161 -0.052364 0.455977 8 H -0.033711 0.009462 0.001302 0.002526 -0.046713 0.432377 9 H 0.008739 0.003835 -0.015616 -0.044505 0.465688 -0.066611 10 H 0.014773 -0.007289 0.023675 -0.050726 0.406540 -0.017866 11 H 0.013323 -0.010601 -0.059233 0.462291 -0.038481 -0.022152 12 C 0.021053 -0.030232 -0.064414 0.160668 0.043843 -0.093191 13 H 0.001287 -0.003312 0.032460 -0.051640 -0.018439 0.001105 14 H -0.000871 0.012820 -0.027511 -0.035973 0.026558 0.000611 15 H 0.000229 -0.012498 -0.020614 0.003929 -0.031280 -0.005693 16 H 0.001105 -0.020505 0.383620 -0.028586 0.016012 -0.003460 17 H -0.011427 -0.037463 0.427913 -0.033177 -0.022483 0.019425 18 H -0.023478 0.380010 -0.016675 0.001964 -0.001607 0.006087 19 H 0.397146 -0.026234 -0.016797 0.019018 -0.008909 -0.039793 20 H 0.400499 -0.038375 0.001143 -0.005572 0.022302 -0.035059 7 8 9 10 11 12 1 C -0.059992 -0.033711 0.008739 0.014773 0.013323 0.021053 2 C 0.000387 0.009462 0.003835 -0.007289 -0.010601 -0.030232 3 C -0.002365 0.001302 -0.015616 0.023675 -0.059233 -0.064414 4 C 0.004161 0.002526 -0.044505 -0.050726 0.462291 0.160668 5 C -0.052364 -0.046713 0.465688 0.406540 -0.038481 0.043843 6 C 0.455977 0.432377 -0.066611 -0.017866 -0.022152 -0.093191 7 H 0.540294 -0.033409 0.006073 -0.006933 0.000778 0.000273 8 H -0.033409 0.548263 -0.005600 -0.003882 0.000097 -0.001384 9 H 0.006073 -0.005600 0.544287 -0.033759 0.006595 -0.002991 10 H -0.006933 -0.003882 -0.033759 0.559586 -0.007512 -0.008369 11 H 0.000778 0.000097 0.006595 -0.007512 0.582165 -0.028666 12 C 0.000273 -0.001384 -0.002991 -0.008369 -0.028666 5.341462 13 H 0.000001 -0.000016 -0.000189 0.003920 -0.006150 0.414053 14 H -0.000018 0.000013 -0.000334 -0.000092 -0.006480 0.399619 15 H 0.000002 0.000027 0.003753 -0.000272 0.006970 0.437196 16 H 0.000084 0.000068 -0.000094 -0.000238 -0.006353 -0.001057 17 H -0.000271 0.000099 0.000901 -0.000098 0.005763 -0.021493 18 H -0.000263 -0.000187 -0.000194 0.000080 -0.000280 0.000573 19 H 0.004930 -0.009125 0.000317 -0.000088 -0.000314 0.001465 20 H -0.005096 -0.001105 -0.000090 -0.000240 0.000066 0.000164 13 14 15 16 17 18 1 C 0.001287 -0.000871 0.000229 0.001105 -0.011427 -0.023478 2 C -0.003312 0.012820 -0.012498 -0.020505 -0.037463 0.380010 3 C 0.032460 -0.027511 -0.020614 0.383620 0.427913 -0.016675 4 C -0.051640 -0.035973 0.003929 -0.028586 -0.033177 0.001964 5 C -0.018439 0.026558 -0.031280 0.016012 -0.022483 -0.001607 6 C 0.001105 0.000611 -0.005693 -0.003460 0.019425 0.006087 7 H 0.000001 -0.000018 0.000002 0.000084 -0.000271 -0.000263 8 H -0.000016 0.000013 0.000027 0.000068 0.000099 -0.000187 9 H -0.000189 -0.000334 0.003753 -0.000094 0.000901 -0.000194 10 H 0.003920 -0.000092 -0.000272 -0.000238 -0.000098 0.000080 11 H -0.006150 -0.006480 0.006970 -0.006353 0.005763 -0.000280 12 C 0.414053 0.399619 0.437196 -0.001057 -0.021493 0.000573 13 H 0.543490 -0.023563 -0.029207 -0.000278 -0.000008 0.000015 14 H -0.023563 0.547635 -0.030473 0.002869 -0.000162 -0.000021 15 H -0.029207 -0.030473 0.532863 -0.000400 0.004416 -0.000020 16 H -0.000278 0.002869 -0.000400 0.471166 -0.016156 -0.004757 17 H -0.000008 -0.000162 0.004416 -0.016156 0.446348 -0.000973 18 H 0.000015 -0.000021 -0.000020 -0.004757 -0.000973 0.455784 19 H -0.000005 -0.000003 -0.000024 0.000228 -0.002866 -0.001101 20 H -0.000002 -0.000002 -0.000000 -0.000307 0.000249 -0.004525 19 20 1 C 0.397146 0.400499 2 C -0.026234 -0.038375 3 C -0.016797 0.001143 4 C 0.019018 -0.005572 5 C -0.008909 0.022302 6 C -0.039793 -0.035059 7 H 0.004930 -0.005096 8 H -0.009125 -0.001105 9 H 0.000317 -0.000090 10 H -0.000088 -0.000240 11 H -0.000314 0.000066 12 C 0.001465 0.000164 13 H -0.000005 -0.000002 14 H -0.000003 -0.000002 15 H -0.000024 -0.000000 16 H 0.000228 -0.000307 17 H -0.002866 0.000249 18 H -0.001101 -0.004525 19 H 0.450317 -0.013715 20 H -0.013715 0.471487 Mulliken charges: 1 1 C -0.379098 2 C 0.389227 3 C -0.474761 4 C 0.352796 5 C -0.228093 6 C -0.271666 7 H 0.147749 8 H 0.140898 9 H 0.129795 10 H 0.128790 11 H 0.108176 12 C -0.568573 13 H 0.136479 14 H 0.135378 15 H 0.141096 16 H 0.207040 17 H 0.241462 18 H 0.209569 19 H 0.245555 20 H 0.208180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074637 2 C 0.598796 3 C -0.026258 4 C 0.460972 5 C 0.030493 6 C 0.016981 12 C -0.155620 Electronic spatial extent (au): = 812.2173 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2117 Y= 4.0863 Z= 0.4879 Tot= 5.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6475 YY= -32.5949 ZZ= -40.3559 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8853 YY= 1.9379 ZZ= -5.8232 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0720 YYY= 18.2006 ZZZ= 1.7263 XYY= -7.5308 XXY= 7.7785 XXZ= 0.9010 XZZ= -3.8179 YZZ= 2.9129 YYZ= -0.4213 XYZ= 0.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.7908 YYYY= -293.3484 ZZZZ= -88.8949 XXXY= -14.1954 XXXZ= -6.3478 YYYX= -13.2624 YYYZ= -0.2656 ZZZX= -2.1579 ZZZY= 2.7618 XXYY= -147.1184 XXZZ= -118.3572 YYZZ= -68.4120 XXYZ= -0.4906 YYXZ= -4.0152 ZZXY= 1.0398 N-N= 3.181252363324D+02 E-N=-1.260511714284D+03 KE= 2.730281778898D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.319210 15.958230 2 O -10.229183 15.952886 3 O -10.227204 15.952441 4 O -10.200610 15.957773 5 O -10.192911 15.955677 6 O -10.182637 15.955537 7 O -10.169007 15.954689 8 O -0.906797 1.400833 9 O -0.817109 1.414042 10 O -0.799802 1.431573 11 O -0.720952 1.394436 12 O -0.656572 1.389038 13 O -0.631764 1.378363 14 O -0.571888 1.145676 15 O -0.549595 1.054571 16 O -0.496887 1.094868 17 O -0.481941 0.989662 18 O -0.476191 1.263277 19 O -0.459353 1.081359 20 O -0.433849 1.212558 21 O -0.423089 1.251720 22 O -0.413288 1.070645 23 O -0.391064 1.173789 24 O -0.369068 1.142089 25 O -0.350918 1.401844 26 O -0.348553 1.182340 27 O -0.340916 1.354171 28 V -0.157532 1.311836 29 V -0.006956 0.403983 30 V 0.013649 0.348083 31 V 0.018691 0.330007 32 V 0.020822 0.307417 33 V 0.036765 0.352115 34 V 0.043635 0.340872 35 V 0.047335 0.361195 36 V 0.050818 0.334316 37 V 0.059565 0.303350 38 V 0.069340 0.368982 39 V 0.075803 0.377479 40 V 0.082634 0.375385 41 V 0.089350 0.379286 42 V 0.089993 0.355788 43 V 0.096581 0.335798 44 V 0.101624 0.329743 45 V 0.114378 0.456016 46 V 0.128442 0.470295 47 V 0.131088 0.422738 48 V 0.136120 0.566997 49 V 0.142582 0.573822 50 V 0.149203 0.569740 51 V 0.152625 0.693586 52 V 0.156467 0.695780 53 V 0.164426 0.633574 54 V 0.166700 0.789647 55 V 0.173913 0.744992 56 V 0.176461 0.765674 57 V 0.181942 0.830279 58 V 0.195516 0.582046 59 V 0.201484 0.657811 60 V 0.206302 0.570786 61 V 0.212863 0.765924 62 V 0.220369 0.911072 63 V 0.227183 0.942886 64 V 0.231217 0.856386 65 V 0.237601 1.091560 66 V 0.242792 0.978930 67 V 0.245556 0.947621 68 V 0.251795 0.907246 69 V 0.258606 1.184795 70 V 0.274195 1.045885 71 V 0.277552 0.991795 72 V 0.287272 0.889539 73 V 0.306987 1.224316 74 V 0.313775 1.051337 75 V 0.322045 1.257609 76 V 0.343722 1.061858 77 V 0.372282 0.961894 78 V 0.393907 0.977330 79 V 0.402252 0.949898 80 V 0.419501 1.042322 81 V 0.435671 1.061665 82 V 0.456477 1.070281 83 V 0.467875 1.225694 84 V 0.471696 1.293206 85 V 0.484816 1.196714 86 V 0.493360 1.320381 87 V 0.500579 1.387784 88 V 0.521474 1.241536 89 V 0.523169 1.463753 90 V 0.532207 1.657090 91 V 0.540855 1.630766 92 V 0.542953 1.744610 93 V 0.571238 1.665330 94 V 0.574935 1.578026 95 V 0.581661 1.494064 96 V 0.592730 1.554826 97 V 0.606797 1.718125 98 V 0.619818 1.559857 99 V 0.628182 1.594067 100 V 0.632184 1.717088 101 V 0.637749 1.760521 102 V 0.660286 1.668576 103 V 0.671763 1.705137 104 V 0.674459 1.677955 105 V 0.684815 1.689847 106 V 0.690557 1.971336 107 V 0.703725 1.647495 108 V 0.721763 1.799644 109 V 0.727920 1.855069 110 V 0.738944 1.822531 111 V 0.742276 1.860180 112 V 0.765497 1.581860 113 V 0.775527 1.838888 114 V 0.797687 1.704502 115 V 0.822373 1.670545 116 V 0.833670 1.627887 117 V 0.847076 1.646050 118 V 0.858197 1.567538 119 V 0.885680 1.557207 120 V 0.906243 1.633726 121 V 0.940545 1.659335 122 V 0.957028 1.743130 123 V 0.981303 1.629001 124 V 1.011279 1.741422 125 V 1.024138 1.742783 126 V 1.074065 1.837962 127 V 1.099751 1.872685 128 V 1.106451 1.933628 129 V 1.117959 1.806745 130 V 1.127878 1.912048 131 V 1.142035 1.993324 132 V 1.185003 2.084537 133 V 1.208059 2.045967 134 V 1.229026 2.255500 135 V 1.242551 2.166197 136 V 1.248232 2.170950 137 V 1.254118 2.199062 138 V 1.261055 2.057235 139 V 1.266850 2.189759 140 V 1.291618 2.240713 141 V 1.308817 2.259913 142 V 1.330871 2.306489 143 V 1.350544 2.271414 144 V 1.376037 2.289825 145 V 1.390120 2.435727 146 V 1.403146 2.530270 147 V 1.431435 2.535712 148 V 1.454288 2.600763 149 V 1.472449 2.219936 150 V 1.485827 2.432903 151 V 1.514109 2.530936 152 V 1.536340 2.697762 153 V 1.601620 2.499604 154 V 1.673101 2.390356 155 V 1.728025 2.536853 156 V 1.757411 2.523765 157 V 1.777628 2.602503 158 V 1.802633 2.615487 159 V 1.807258 2.604778 160 V 1.841226 2.738080 161 V 1.852125 2.638454 162 V 1.905732 2.795027 163 V 1.925031 2.764649 164 V 1.931087 2.718090 165 V 1.987919 2.800191 166 V 2.002634 2.878589 167 V 2.044577 2.961687 168 V 2.099194 3.241617 169 V 2.116920 3.402653 170 V 2.145067 3.555668 171 V 2.163079 3.539273 172 V 2.190337 3.671294 173 V 2.211424 3.718528 174 V 2.216097 3.663373 175 V 2.259615 3.714283 176 V 2.262038 3.798880 177 V 2.275882 3.745549 178 V 2.292605 3.711346 179 V 2.296727 4.220206 180 V 2.337213 3.981181 181 V 2.342669 3.867618 182 V 2.367113 3.990833 183 V 2.380135 3.981897 184 V 2.398743 3.659181 185 V 2.426604 3.877478 186 V 2.454787 3.708388 187 V 2.462172 3.644390 188 V 2.485114 3.730291 189 V 2.529633 3.810079 190 V 2.545587 3.837646 191 V 2.599306 3.843421 192 V 2.650783 4.106373 193 V 2.668619 4.165655 194 V 2.695494 4.112677 195 V 2.702131 4.208562 196 V 2.726046 4.189600 197 V 2.735869 4.289839 198 V 2.760318 4.367284 199 V 2.786080 4.695835 200 V 2.812394 4.534737 201 V 2.835540 4.746135 202 V 2.850875 4.688824 203 V 2.858274 6.065668 204 V 2.882130 5.018790 205 V 2.914240 5.381871 206 V 2.964929 5.143227 207 V 2.987974 5.463436 208 V 3.038292 5.527924 209 V 3.137859 5.210419 210 V 3.162559 6.027550 211 V 3.190107 5.749431 212 V 3.215274 5.874130 213 V 3.249867 5.850436 214 V 3.267153 5.665364 215 V 3.294971 5.750719 216 V 3.318980 5.686039 217 V 3.324079 5.683932 218 V 3.364481 5.840266 219 V 3.384319 5.623781 220 V 3.405671 5.521336 221 V 3.408352 5.639994 222 V 3.437238 5.641711 223 V 3.448121 5.665245 224 V 3.470779 5.919712 225 V 3.488774 5.634499 226 V 3.493516 5.564560 227 V 3.527468 5.821498 228 V 3.535445 5.640824 229 V 3.554273 5.580753 230 V 3.561671 5.649358 231 V 3.581203 5.892235 232 V 3.598009 5.536804 233 V 3.624356 5.733271 234 V 3.641094 5.687498 235 V 3.652693 5.676271 236 V 3.663541 6.066203 237 V 3.687931 5.925037 238 V 3.711939 6.031750 239 V 3.721285 5.817793 240 V 3.744261 5.706140 241 V 3.773948 5.688972 242 V 3.799874 5.789211 243 V 3.841586 6.021215 244 V 3.870019 5.774007 245 V 3.921448 5.733163 246 V 3.973572 5.788426 247 V 4.048074 6.046826 248 V 4.144372 6.132277 249 V 4.158618 6.132212 250 V 4.220548 6.183679 251 V 4.253378 6.328340 252 V 4.259276 6.435100 253 V 4.275232 6.390471 254 V 4.354706 6.700224 255 V 4.377438 6.753402 256 V 4.422575 6.946766 257 V 4.517721 7.258298 258 V 4.527565 7.337326 259 V 4.595574 7.529316 260 V 4.777613 7.754243 261 V 23.743620 60.322405 262 V 23.843693 60.261367 263 V 23.889841 60.303188 264 V 23.962151 60.354853 265 V 23.997054 60.413955 266 V 24.052848 60.416379 267 V 24.088514 60.444981 Total kinetic energy from orbitals= 2.730281778898D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557327/Gau-6870.EIn" output file "/scratch/webmo-13362/557327/Gau-6870.EOu" message file "/scratch/webmo-13362/557327/Gau-6870.EMs" fchk file "/scratch/webmo-13362/557327/Gau-6870.EFC" mat. el file "/scratch/webmo-13362/557327/Gau-6870.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557327/Gau-6870.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 101 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 101 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 101 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 176 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 303 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 35778 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 35778 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 35778 length 35778 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 35778 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 71289 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 107334 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 267 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 71289 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 35778 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 35778 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 35778 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 35778 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H13(+1) R 3-methylcyclohexylium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22907 2 C 1 s Val( 2s) 1.04778 -0.21381 3 C 1 s Ryd( 3s) 0.00140 1.03761 4 C 1 s Ryd( 4s) 0.00012 5.88371 5 C 1 s Ryd( 5s) 0.00000 18.40006 6 C 1 px Val( 2p) 1.18559 -0.14996 7 C 1 px Ryd( 4p) 0.00461 0.60299 8 C 1 px Ryd( 3p) 0.00030 0.39037 9 C 1 px Ryd( 5p) 0.00005 3.33769 10 C 1 py Val( 2p) 1.08192 -0.11931 11 C 1 py Ryd( 4p) 0.00266 0.63939 12 C 1 py Ryd( 3p) 0.00032 0.86917 13 C 1 py Ryd( 5p) 0.00014 3.13660 14 C 1 pz Val( 2p) 1.18964 -0.16629 15 C 1 pz Ryd( 4p) 0.00154 0.57725 16 C 1 pz Ryd( 3p) 0.00009 0.30311 17 C 1 pz Ryd( 5p) 0.00003 3.27630 18 C 1 dxy Ryd( 3d) 0.00165 1.78659 19 C 1 dxy Ryd( 4d) 0.00011 3.49988 20 C 1 dxz Ryd( 3d) 0.00059 1.54339 21 C 1 dxz Ryd( 4d) 0.00008 3.31766 22 C 1 dyz Ryd( 3d) 0.00082 1.42678 23 C 1 dyz Ryd( 4d) 0.00011 3.13001 24 C 1 dx2y2 Ryd( 3d) 0.00055 1.66748 25 C 1 dx2y2 Ryd( 4d) 0.00041 3.43616 26 C 1 dz2 Ryd( 3d) 0.00204 1.65114 27 C 1 dz2 Ryd( 4d) 0.00005 3.44082 28 C 2 s Cor( 1s) 1.99999 -10.31912 29 C 2 s Val( 2s) 1.03020 -0.24027 30 C 2 s Ryd( 3s) 0.00062 0.94595 31 C 2 s Ryd( 4s) 0.00032 3.54628 32 C 2 s Ryd( 5s) 0.00000 17.13448 33 C 2 px Val( 2p) 1.02645 -0.08576 34 C 2 px Ryd( 3p) 0.00224 0.59130 35 C 2 px Ryd( 4p) 0.00025 1.56113 36 C 2 px Ryd( 5p) 0.00005 3.41400 37 C 2 py Val( 2p) 1.12356 -0.11423 38 C 2 py Ryd( 3p) 0.00415 0.75355 39 C 2 py Ryd( 4p) 0.00023 0.97262 40 C 2 py Ryd( 5p) 0.00004 3.00381 41 C 2 pz Val( 2p) 0.40668 -0.18348 42 C 2 pz Ryd( 3p) 0.00038 0.44558 43 C 2 pz Ryd( 4p) 0.00006 0.80309 44 C 2 pz Ryd( 5p) 0.00001 2.38307 45 C 2 dxy Ryd( 3d) 0.00107 2.09673 46 C 2 dxy Ryd( 4d) 0.00025 3.47173 47 C 2 dxz Ryd( 3d) 0.00052 1.66628 48 C 2 dxz Ryd( 4d) 0.00004 2.86601 49 C 2 dyz Ryd( 3d) 0.00028 1.62175 50 C 2 dyz Ryd( 4d) 0.00002 2.79473 51 C 2 dx2y2 Ryd( 3d) 0.00128 2.05135 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.47318 53 C 2 dz2 Ryd( 3d) 0.00091 1.85542 54 C 2 dz2 Ryd( 4d) 0.00012 3.03430 55 C 3 s Cor( 1s) 1.99998 -10.22709 56 C 3 s Val( 2s) 1.04315 -0.21134 57 C 3 s Ryd( 3s) 0.00208 1.29008 58 C 3 s Ryd( 4s) 0.00014 8.21523 59 C 3 s Ryd( 5s) 0.00000 13.08629 60 C 3 px Val( 2p) 1.08628 -0.12993 61 C 3 px Ryd( 4p) 0.00270 0.64080 62 C 3 px Ryd( 3p) 0.00027 0.99426 63 C 3 px Ryd( 5p) 0.00012 3.22782 64 C 3 py Val( 2p) 1.17951 -0.13787 65 C 3 py Ryd( 4p) 0.00514 0.62028 66 C 3 py Ryd( 3p) 0.00034 0.53044 67 C 3 py Ryd( 5p) 0.00005 3.34453 68 C 3 pz Val( 2p) 1.19619 -0.16508 69 C 3 pz Ryd( 4p) 0.00208 0.59951 70 C 3 pz Ryd( 3p) 0.00005 0.32254 71 C 3 pz Ryd( 5p) 0.00002 3.31755 72 C 3 dxy Ryd( 3d) 0.00035 1.59938 73 C 3 dxy Ryd( 4d) 0.00045 3.47861 74 C 3 dxz Ryd( 3d) 0.00014 1.40786 75 C 3 dxz Ryd( 4d) 0.00009 3.19072 76 C 3 dyz Ryd( 3d) 0.00125 1.56475 77 C 3 dyz Ryd( 4d) 0.00012 3.42443 78 C 3 dx2y2 Ryd( 3d) 0.00172 1.77921 79 C 3 dx2y2 Ryd( 4d) 0.00013 3.57808 80 C 3 dz2 Ryd( 3d) 0.00214 1.59481 81 C 3 dz2 Ryd( 4d) 0.00005 3.46160 82 C 4 s Cor( 1s) 1.99999 -10.20052 83 C 4 s Val( 2s) 0.97380 -0.15589 84 C 4 s Ryd( 3s) 0.00171 1.24228 85 C 4 s Ryd( 4s) 0.00031 2.33250 86 C 4 s Ryd( 5s) 0.00000 23.21312 87 C 4 px Val( 2p) 1.05324 -0.08217 88 C 4 px Ryd( 4p) 0.00336 0.79243 89 C 4 px Ryd( 3p) 0.00029 0.55388 90 C 4 px Ryd( 5p) 0.00009 3.27529 91 C 4 py Val( 2p) 1.00821 -0.07280 92 C 4 py Ryd( 4p) 0.00126 0.64305 93 C 4 py Ryd( 3p) 0.00044 0.61202 94 C 4 py Ryd( 5p) 0.00008 3.21428 95 C 4 pz Val( 2p) 1.17340 -0.10143 96 C 4 pz Ryd( 4p) 0.00341 0.72718 97 C 4 pz Ryd( 3p) 0.00012 0.39640 98 C 4 pz Ryd( 5p) 0.00006 3.28676 99 C 4 dxy Ryd( 3d) 0.00074 1.83031 100 C 4 dxy Ryd( 4d) 0.00026 3.35121 101 C 4 dxz Ryd( 3d) 0.00059 1.81877 102 C 4 dxz Ryd( 4d) 0.00029 3.16374 103 C 4 dyz Ryd( 3d) 0.00051 1.82170 104 C 4 dyz Ryd( 4d) 0.00028 3.10369 105 C 4 dx2y2 Ryd( 3d) 0.00051 1.89728 106 C 4 dx2y2 Ryd( 4d) 0.00030 3.38481 107 C 4 dz2 Ryd( 3d) 0.00147 2.06042 108 C 4 dz2 Ryd( 4d) 0.00007 3.36283 109 C 5 s Cor( 1s) 1.99999 -10.18254 110 C 5 s Val( 2s) 1.02467 -0.16114 111 C 5 s Ryd( 3s) 0.00115 1.48476 112 C 5 s Ryd( 4s) 0.00009 7.55858 113 C 5 s Ryd( 5s) 0.00001 14.62647 114 C 5 px Val( 2p) 1.04236 -0.07189 115 C 5 px Ryd( 4p) 0.00241 0.66266 116 C 5 px Ryd( 3p) 0.00021 0.40375 117 C 5 px Ryd( 5p) 0.00008 3.32024 118 C 5 py Val( 2p) 1.13820 -0.09105 119 C 5 py Ryd( 4p) 0.00376 0.67207 120 C 5 py Ryd( 3p) 0.00020 0.44466 121 C 5 py Ryd( 5p) 0.00005 3.42500 122 C 5 pz Val( 2p) 1.16920 -0.09435 123 C 5 pz Ryd( 4p) 0.00236 0.63313 124 C 5 pz Ryd( 3p) 0.00008 0.38473 125 C 5 pz Ryd( 5p) 0.00004 3.37802 126 C 5 dxy Ryd( 3d) 0.00080 1.64856 127 C 5 dxy Ryd( 4d) 0.00020 3.51437 128 C 5 dxz Ryd( 3d) 0.00053 1.58579 129 C 5 dxz Ryd( 4d) 0.00021 3.26662 130 C 5 dyz Ryd( 3d) 0.00101 1.57084 131 C 5 dyz Ryd( 4d) 0.00021 3.26009 132 C 5 dx2y2 Ryd( 3d) 0.00092 1.67778 133 C 5 dx2y2 Ryd( 4d) 0.00014 3.50124 134 C 5 dz2 Ryd( 3d) 0.00148 1.72240 135 C 5 dz2 Ryd( 4d) 0.00008 3.60326 136 C 6 s Cor( 1s) 1.99999 -10.19281 137 C 6 s Val( 2s) 1.02781 -0.17030 138 C 6 s Ryd( 3s) 0.00069 1.12965 139 C 6 s Ryd( 4s) 0.00009 1.46129 140 C 6 s Ryd( 5s) 0.00000 23.30738 141 C 6 px Val( 2p) 1.06669 -0.08114 142 C 6 px Ryd( 4p) 0.00225 0.62845 143 C 6 px Ryd( 3p) 0.00021 0.67414 144 C 6 px Ryd( 5p) 0.00009 3.17974 145 C 6 py Val( 2p) 1.07859 -0.09324 146 C 6 py Ryd( 4p) 0.00306 0.63683 147 C 6 py Ryd( 3p) 0.00019 0.37947 148 C 6 py Ryd( 5p) 0.00007 3.22882 149 C 6 pz Val( 2p) 1.19795 -0.10624 150 C 6 pz Ryd( 4p) 0.00264 0.66313 151 C 6 pz Ryd( 3p) 0.00007 0.34591 152 C 6 pz Ryd( 5p) 0.00003 3.27726 153 C 6 dxy Ryd( 3d) 0.00073 1.71601 154 C 6 dxy Ryd( 4d) 0.00024 3.45998 155 C 6 dxz Ryd( 3d) 0.00063 1.62463 156 C 6 dxz Ryd( 4d) 0.00016 3.21506 157 C 6 dyz Ryd( 3d) 0.00051 1.63653 158 C 6 dyz Ryd( 4d) 0.00019 3.23369 159 C 6 dx2y2 Ryd( 3d) 0.00081 1.69676 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.42121 161 C 6 dz2 Ryd( 3d) 0.00167 1.74193 162 C 6 dz2 Ryd( 4d) 0.00005 3.48198 163 H 7 s Val( 1s) 0.77927 0.04385 164 H 7 s Ryd( 2s) 0.00125 0.56958 165 H 7 s Ryd( 3s) 0.00004 2.32899 166 H 7 px Ryd( 2p) 0.00008 2.02041 167 H 7 py Ryd( 2p) 0.00011 2.04509 168 H 7 pz Ryd( 2p) 0.00059 2.50398 169 H 8 s Val( 1s) 0.77102 0.05005 170 H 8 s Ryd( 2s) 0.00086 0.45487 171 H 8 s Ryd( 3s) 0.00003 2.40442 172 H 8 px Ryd( 2p) 0.00023 2.17585 173 H 8 py Ryd( 2p) 0.00040 2.33807 174 H 8 pz Ryd( 2p) 0.00014 2.10258 175 H 9 s Val( 1s) 0.79168 0.04558 176 H 9 s Ryd( 2s) 0.00117 0.60807 177 H 9 s Ryd( 3s) 0.00003 2.33993 178 H 9 px Ryd( 2p) 0.00009 2.04134 179 H 9 py Ryd( 2p) 0.00006 2.02211 180 H 9 pz Ryd( 2p) 0.00063 2.55045 181 H 10 s Val( 1s) 0.77480 0.05662 182 H 10 s Ryd( 2s) 0.00079 0.54971 183 H 10 s Ryd( 3s) 0.00007 2.36585 184 H 10 px Ryd( 2p) 0.00019 2.15436 185 H 10 py Ryd( 2p) 0.00047 2.45374 186 H 10 pz Ryd( 2p) 0.00008 2.04061 187 H 11 s Val( 1s) 0.78133 0.04629 188 H 11 s Ryd( 2s) 0.00176 0.55745 189 H 11 s Ryd( 3s) 0.00003 2.43639 190 H 11 px Ryd( 2p) 0.00014 2.09296 191 H 11 py Ryd( 2p) 0.00011 2.03607 192 H 11 pz Ryd( 2p) 0.00082 2.50890 193 C 12 s Cor( 1s) 1.99999 -10.16890 194 C 12 s Val( 2s) 1.08652 -0.17781 195 C 12 s Ryd( 3s) 0.00028 0.99761 196 C 12 s Ryd( 4s) 0.00002 4.70275 197 C 12 s Ryd( 5s) 0.00000 18.10968 198 C 12 px Val( 2p) 1.06463 -0.07741 199 C 12 px Ryd( 3p) 0.00138 0.57037 200 C 12 px Ryd( 4p) 0.00012 1.38183 201 C 12 px Ryd( 5p) 0.00003 2.84821 202 C 12 py Val( 2p) 1.21851 -0.09879 203 C 12 py Ryd( 3p) 0.00250 0.63607 204 C 12 py Ryd( 4p) 0.00002 0.89390 205 C 12 py Ryd( 5p) 0.00001 2.87826 206 C 12 pz Val( 2p) 1.19347 -0.09540 207 C 12 pz Ryd( 3p) 0.00139 0.57801 208 C 12 pz Ryd( 4p) 0.00002 0.90706 209 C 12 pz Ryd( 5p) 0.00001 2.82793 210 C 12 dxy Ryd( 3d) 0.00078 1.74118 211 C 12 dxy Ryd( 4d) 0.00008 3.26908 212 C 12 dxz Ryd( 3d) 0.00051 1.68568 213 C 12 dxz Ryd( 4d) 0.00011 3.09549 214 C 12 dyz Ryd( 3d) 0.00080 1.63889 215 C 12 dyz Ryd( 4d) 0.00001 3.06315 216 C 12 dx2y2 Ryd( 3d) 0.00125 1.74786 217 C 12 dx2y2 Ryd( 4d) 0.00002 3.24229 218 C 12 dz2 Ryd( 3d) 0.00163 1.79922 219 C 12 dz2 Ryd( 4d) 0.00002 3.33378 220 H 13 s Val( 1s) 0.78497 0.05358 221 H 13 s Ryd( 2s) 0.00062 0.49263 222 H 13 s Ryd( 3s) 0.00006 2.31239 223 H 13 px Ryd( 2p) 0.00016 2.11497 224 H 13 py Ryd( 2p) 0.00031 2.37564 225 H 13 pz Ryd( 2p) 0.00007 1.95663 226 H 14 s Val( 1s) 0.78799 0.05155 227 H 14 s Ryd( 2s) 0.00057 0.43838 228 H 14 s Ryd( 3s) 0.00004 2.35697 229 H 14 px Ryd( 2p) 0.00018 2.14291 230 H 14 py Ryd( 2p) 0.00025 2.28134 231 H 14 pz Ryd( 2p) 0.00011 2.02482 232 H 15 s Val( 1s) 0.79485 0.04739 233 H 15 s Ryd( 2s) 0.00087 0.56547 234 H 15 s Ryd( 3s) 0.00006 2.25851 235 H 15 px Ryd( 2p) 0.00007 1.96913 236 H 15 py Ryd( 2p) 0.00005 1.92179 237 H 15 pz Ryd( 2p) 0.00045 2.53612 238 H 16 s Val( 1s) 0.69749 0.02985 239 H 16 s Ryd( 2s) 0.00077 0.64530 240 H 16 s Ryd( 3s) 0.00005 2.24522 241 H 16 px Ryd( 2p) 0.00016 2.04188 242 H 16 py Ryd( 2p) 0.00034 2.30835 243 H 16 pz Ryd( 2p) 0.00016 2.13536 244 H 17 s Val( 1s) 0.66762 0.00276 245 H 17 s Ryd( 2s) 0.00122 0.82647 246 H 17 s Ryd( 3s) 0.00004 2.09347 247 H 17 px Ryd( 2p) 0.00021 1.97318 248 H 17 py Ryd( 2p) 0.00015 2.04961 249 H 17 pz Ryd( 2p) 0.00043 2.36762 250 H 18 s Val( 1s) 0.76351 0.01381 251 H 18 s Ryd( 2s) 0.00050 0.81545 252 H 18 s Ryd( 3s) 0.00017 2.05569 253 H 18 px Ryd( 2p) 0.00027 2.11711 254 H 18 py Ryd( 2p) 0.00078 2.37180 255 H 18 pz Ryd( 2p) 0.00003 1.74036 256 H 19 s Val( 1s) 0.66413 0.00203 257 H 19 s Ryd( 2s) 0.00095 0.78705 258 H 19 s Ryd( 3s) 0.00004 2.07977 259 H 19 px Ryd( 2p) 0.00020 2.01277 260 H 19 py Ryd( 2p) 0.00013 1.94914 261 H 19 pz Ryd( 2p) 0.00045 2.37905 262 H 20 s Val( 1s) 0.69681 0.02764 263 H 20 s Ryd( 2s) 0.00074 0.53726 264 H 20 s Ryd( 3s) 0.00004 2.31052 265 H 20 px Ryd( 2p) 0.00044 2.35061 266 H 20 py Ryd( 2p) 0.00009 2.00078 267 H 20 pz Ryd( 2p) 0.00013 2.09058 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.52259 1.99999 4.50493 0.01767 6.52259 C 2 0.40008 1.99999 3.58689 0.01304 5.59992 C 3 -0.52458 1.99998 4.50513 0.01946 6.52458 C 4 -0.22480 1.99999 4.20866 0.01615 6.22480 C 5 -0.39045 1.99999 4.37444 0.01602 6.39045 C 6 -0.38554 1.99999 4.37104 0.01451 6.38554 H 7 0.21866 0.00000 0.77927 0.00207 0.78134 H 8 0.22733 0.00000 0.77102 0.00165 0.77267 H 9 0.20633 0.00000 0.79168 0.00199 0.79367 H 10 0.22359 0.00000 0.77480 0.00160 0.77641 H 11 0.21581 0.00000 0.78133 0.00286 0.78419 C 12 -0.57412 1.99999 4.56312 0.01101 6.57412 H 13 0.21381 0.00000 0.78497 0.00122 0.78619 H 14 0.21085 0.00000 0.78799 0.00116 0.78915 H 15 0.20364 0.00000 0.79485 0.00151 0.79636 H 16 0.30103 0.00000 0.69749 0.00148 0.69897 H 17 0.33034 0.00000 0.66762 0.00204 0.66966 H 18 0.23474 0.00000 0.76351 0.00175 0.76526 H 19 0.33411 0.00000 0.66413 0.00176 0.66589 H 20 0.30174 0.00000 0.69681 0.00145 0.69826 ==================================================================== * Total * 1.00000 13.99990 39.86968 0.13042 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.86968 ( 99.6742% of 40) Natural Minimal Basis 53.86958 ( 99.7585% of 54) Natural Rydberg Basis 0.13042 ( 0.2415% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.46)3d( 0.01)4p( 0.01) C 2 [core]2s( 1.03)2p( 2.56)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.46)3d( 0.01)4p( 0.01) C 4 [core]2s( 0.97)2p( 3.23)4p( 0.01) C 5 [core]2s( 1.02)2p( 3.35)4p( 0.01) C 6 [core]2s( 1.03)2p( 3.34)4p( 0.01) H 7 1s( 0.78) H 8 1s( 0.77) H 9 1s( 0.79) H 10 1s( 0.77) H 11 1s( 0.78) C 12 [core]2s( 1.09)2p( 3.48)3p( 0.01) H 13 1s( 0.78) H 14 1s( 0.79) H 15 1s( 0.79) H 16 1s( 0.70) H 17 1s( 0.67) H 18 1s( 0.76) H 19 1s( 0.66) H 20 1s( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.95140 2.04860 7 18 0 2 2 3 2 2 1.86 51.95084 2.04916 7 18 0 2 2 3 3 2 1.85 53.25576 0.74424 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.25586 ( 98.140% of 40) ================== ============================= Total Lewis 53.25576 ( 98.622% of 54) ----------------------------------------------------- Valence non-Lewis 0.67020 ( 1.241% of 54) Rydberg non-Lewis 0.07404 ( 0.137% of 54) ================== ============================= Total non-Lewis 0.74424 ( 1.378% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98666) BD ( 1) C 1- C 2 ( 50.89%) 0.7134* C 1 s( 28.85%)p 2.46( 71.01%)d 0.00( 0.14%) 0.0000 0.5368 -0.0204 -0.0002 -0.0001 0.4890 0.0035 0.0044 0.0023 0.6795 -0.0307 0.0048 0.0008 -0.0901 0.0097 0.0026 -0.0025 0.0302 0.0033 -0.0043 0.0016 0.0000 -0.0021 -0.0097 -0.0021 -0.0181 -0.0004 ( 49.11%) 0.7008* C 2 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0000 0.5966 -0.0090 0.0012 0.0001 -0.4557 -0.0299 -0.0018 -0.0010 -0.6588 0.0105 -0.0088 0.0014 -0.0108 0.0028 0.0012 -0.0003 0.0237 0.0020 -0.0019 0.0014 -0.0036 0.0016 -0.0147 0.0017 -0.0169 0.0035 9. (1.98204) BD ( 1) C 1- C 6 ( 52.74%) 0.7262* C 1 s( 31.32%)p 2.19( 68.60%)d 0.00( 0.08%) 0.0000 0.5596 -0.0093 0.0023 0.0001 0.3640 0.0288 0.0085 -0.0009 -0.7252 0.0122 -0.0073 -0.0008 -0.1627 0.0073 -0.0002 -0.0010 -0.0190 -0.0019 -0.0083 0.0013 0.0052 0.0008 -0.0039 -0.0049 -0.0171 0.0029 ( 47.26%) 0.6874* C 6 s( 26.42%)p 2.78( 73.47%)d 0.00( 0.11%) 0.0000 0.5138 -0.0116 -0.0001 0.0001 -0.3892 0.0295 -0.0011 -0.0014 0.7460 0.0012 0.0081 0.0014 0.1604 -0.0013 0.0007 0.0016 -0.0164 -0.0039 -0.0027 -0.0018 0.0117 -0.0023 -0.0190 0.0016 -0.0172 0.0026 10. (1.85286) BD ( 1) C 1- H 19 ( 64.57%) 0.8035* C 1 s( 18.11%)p 4.51( 81.74%)d 0.01( 0.15%) 0.0000 0.4251 0.0194 -0.0016 0.0000 -0.2920 0.0067 0.0041 -0.0005 -0.0106 0.0100 0.0015 -0.0013 0.8554 0.0109 -0.0052 -0.0003 -0.0007 -0.0010 -0.0063 -0.0030 0.0197 -0.0047 0.0008 0.0028 0.0320 -0.0007 ( 35.43%) 0.5953* H 19 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0016 0.0002 0.0122 0.0018 -0.0235 11. (1.92556) BD ( 1) C 1- H 20 ( 64.22%) 0.8014* C 1 s( 21.75%)p 3.59( 78.15%)d 0.00( 0.09%) 0.0000 0.4663 0.0100 -0.0010 0.0000 -0.7349 -0.0125 0.0065 0.0011 0.0985 0.0107 0.0018 -0.0014 -0.4810 -0.0089 0.0021 -0.0002 -0.0137 0.0011 0.0168 0.0022 -0.0138 0.0017 0.0143 0.0037 -0.0040 0.0017 ( 35.78%) 0.5981* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0004 0.0216 -0.0029 0.0100 12. (1.98636) BD ( 1) C 2- C 3 ( 49.01%) 0.7001* C 2 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0076 0.0029 0.0000 0.7963 0.0067 0.0090 -0.0012 -0.0081 0.0310 -0.0033 0.0017 -0.0787 0.0005 0.0000 -0.0002 -0.0056 0.0022 -0.0009 -0.0016 0.0001 -0.0003 0.0276 0.0011 -0.0177 0.0042 ( 50.99%) 0.7141* C 3 s( 28.78%)p 2.47( 71.09%)d 0.00( 0.13%) 0.0000 0.5358 -0.0259 0.0012 0.0004 -0.8424 0.0241 -0.0034 -0.0022 -0.0130 -0.0214 -0.0014 -0.0014 -0.0083 0.0076 0.0015 -0.0019 0.0018 -0.0009 -0.0033 0.0002 0.0039 -0.0025 0.0303 0.0047 -0.0176 -0.0007 13. (1.98144) BD ( 1) C 2- H 18 ( 61.83%) 0.7863* C 2 s( 28.54%)p 2.50( 71.40%)d 0.00( 0.07%) 0.0000 0.5340 0.0139 -0.0039 -0.0001 -0.3859 0.0095 0.0034 -0.0011 0.7483 -0.0186 -0.0069 0.0027 0.0676 -0.0030 -0.0011 0.0006 -0.0171 -0.0042 -0.0033 0.0013 0.0065 -0.0017 -0.0128 -0.0026 -0.0106 0.0009 ( 38.17%) 0.6178* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0025 -0.0001 0.0154 -0.0295 -0.0027 14. (1.97604) BD ( 1) C 3- C 4 ( 52.38%) 0.7237* C 3 s( 31.53%)p 2.17( 68.38%)d 0.00( 0.09%) 0.0000 0.5615 -0.0034 -0.0005 0.0003 0.3702 -0.0126 0.0049 0.0004 -0.7180 -0.0170 -0.0098 0.0007 -0.1749 0.0126 0.0010 -0.0016 -0.0104 -0.0052 0.0002 -0.0013 0.0091 0.0000 -0.0157 -0.0006 -0.0192 0.0039 ( 47.62%) 0.6901* C 4 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0000 0.4986 -0.0041 -0.0007 0.0000 -0.3891 0.0117 -0.0042 0.0012 0.7537 0.0134 0.0064 0.0005 0.1748 -0.0078 0.0000 0.0018 -0.0193 -0.0009 -0.0069 0.0026 0.0117 -0.0030 -0.0104 -0.0033 -0.0150 0.0036 15. (1.92667) BD ( 1) C 3- H 16 ( 64.22%) 0.8014* C 3 s( 21.59%)p 3.63( 78.32%)d 0.00( 0.09%) 0.0000 0.4646 0.0086 -0.0010 0.0002 0.2896 0.0003 -0.0042 0.0008 0.6425 0.0131 -0.0054 -0.0010 -0.5350 -0.0088 0.0029 -0.0002 0.0065 0.0040 0.0020 -0.0021 -0.0234 -0.0014 -0.0161 -0.0012 -0.0029 0.0020 ( 35.78%) 0.5982* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0015 -0.0003 -0.0088 -0.0190 0.0118 16. (1.85799) BD ( 1) C 3- H 17 ( 64.55%) 0.8034* C 3 s( 18.15%)p 4.50( 81.71%)d 0.01( 0.14%) 0.0000 0.4256 0.0191 -0.0002 -0.0009 0.2572 -0.0073 -0.0026 0.0008 0.2641 -0.0035 -0.0009 0.0000 0.8252 0.0104 -0.0030 -0.0008 0.0011 0.0030 -0.0057 0.0048 0.0177 0.0002 -0.0016 -0.0018 0.0320 -0.0009 ( 35.45%) 0.5954* H 17 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0031 -0.0001 -0.0096 -0.0101 -0.0225 17. (1.97767) BD ( 1) C 4- C 5 ( 50.98%) 0.7140* C 4 s( 27.12%)p 2.68( 72.79%)d 0.00( 0.09%) 0.0000 0.5208 -0.0035 0.0024 -0.0001 -0.4336 0.0165 -0.0042 0.0020 -0.6481 -0.0130 -0.0055 0.0006 0.3454 -0.0063 0.0007 0.0009 0.0163 0.0016 -0.0141 0.0041 -0.0165 0.0033 -0.0018 -0.0039 -0.0079 0.0025 ( 49.02%) 0.7001* C 5 s( 28.08%)p 2.56( 71.79%)d 0.00( 0.12%) 0.0000 0.5299 -0.0047 0.0009 -0.0004 0.4371 -0.0187 0.0053 0.0002 0.6423 0.0092 0.0074 -0.0011 -0.3373 0.0066 -0.0018 -0.0013 0.0181 0.0023 -0.0084 -0.0025 -0.0230 0.0044 -0.0125 0.0015 -0.0110 0.0019 18. (1.96475) BD ( 1) C 4- H 11 ( 60.91%) 0.7805* C 4 s( 20.38%)p 3.90( 79.54%)d 0.00( 0.08%) 0.0000 0.4508 0.0238 -0.0016 0.0000 -0.0155 0.0095 0.0014 0.0005 -0.1001 -0.0021 0.0003 -0.0006 -0.8859 0.0111 0.0084 -0.0028 0.0004 -0.0003 0.0047 -0.0027 0.0032 0.0004 -0.0007 0.0010 0.0272 -0.0017 ( 39.09%) 0.6252* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0035 -0.0001 -0.0008 0.0042 0.0311 19. (1.98130) BD ( 1) C 4- C 12 ( 52.05%) 0.7215* C 4 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.06%) 0.0000 0.5256 -0.0181 -0.0005 0.0002 0.8120 0.0071 -0.0003 -0.0009 0.0132 -0.0053 0.0000 -0.0005 0.2509 -0.0171 -0.0001 0.0005 0.0032 -0.0012 0.0150 -0.0025 0.0004 0.0004 0.0155 0.0040 -0.0100 0.0023 ( 47.95%) 0.6925* C 12 s( 29.93%)p 2.34( 69.94%)d 0.00( 0.13%) 0.0000 0.5470 -0.0108 0.0012 -0.0001 -0.7982 0.0052 -0.0086 -0.0024 -0.0075 0.0018 0.0001 -0.0003 -0.2489 0.0113 -0.0011 -0.0017 -0.0001 0.0002 0.0178 -0.0019 -0.0001 0.0002 0.0278 -0.0018 -0.0147 0.0018 20. (1.98260) BD ( 1) C 5- C 6 ( 49.48%) 0.7034* C 5 s( 27.51%)p 2.63( 72.38%)d 0.00( 0.11%) 0.0000 0.5242 -0.0159 0.0031 0.0008 -0.8128 0.0085 -0.0059 0.0001 -0.0099 0.0317 0.0022 -0.0018 -0.2488 -0.0019 -0.0029 -0.0005 -0.0067 0.0035 0.0183 -0.0014 -0.0059 0.0046 0.0224 0.0020 -0.0128 0.0009 ( 50.52%) 0.7108* C 6 s( 28.82%)p 2.47( 71.07%)d 0.00( 0.11%) 0.0000 0.5368 -0.0097 0.0035 -0.0001 0.8021 -0.0034 0.0079 0.0002 -0.0064 0.0317 0.0023 -0.0012 0.2574 -0.0051 0.0011 0.0011 0.0073 -0.0036 0.0180 -0.0023 0.0053 -0.0036 0.0206 0.0016 -0.0140 0.0032 21. (1.97834) BD ( 1) C 5- H 9 ( 60.45%) 0.7775* C 5 s( 21.98%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0000 0.4686 0.0135 -0.0015 -0.0006 0.0320 -0.0049 0.0001 -0.0001 0.0544 0.0205 -0.0011 -0.0009 0.8802 0.0029 -0.0029 0.0009 0.0022 -0.0027 -0.0010 0.0020 0.0111 -0.0044 0.0006 -0.0013 0.0279 0.0034 ( 39.55%) 0.6289* H 9 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0027 -0.0002 -0.0017 0.0007 -0.0271 22. (1.97741) BD ( 1) C 5- H 10 ( 61.15%) 0.7820* C 5 s( 22.38%)p 3.46( 77.55%)d 0.00( 0.07%) 0.0000 0.4731 0.0039 -0.0021 0.0003 0.3808 0.0074 -0.0039 -0.0002 -0.7632 -0.0067 0.0081 -0.0007 -0.2182 -0.0156 0.0001 0.0004 -0.0154 -0.0039 -0.0070 0.0006 0.0130 -0.0002 -0.0110 -0.0033 -0.0106 -0.0005 ( 38.85%) 0.6233* H 10 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0004 -0.0111 0.0228 0.0055 23. (1.97477) BD ( 1) C 6- H 7 ( 60.94%) 0.7806* C 6 s( 22.04%)p 3.53( 77.87%)d 0.00( 0.09%) 0.0000 0.4693 0.0133 -0.0014 -0.0001 -0.0367 0.0070 0.0015 0.0000 -0.1553 0.0149 0.0012 -0.0007 -0.8677 -0.0088 0.0041 -0.0003 -0.0020 0.0028 -0.0003 0.0020 0.0012 0.0042 0.0009 -0.0015 0.0294 0.0006 ( 39.06%) 0.6250* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0020 -0.0003 0.0017 0.0066 0.0261 24. (1.97895) BD ( 1) C 6- H 8 ( 61.32%) 0.7830* C 6 s( 22.68%)p 3.41( 77.25%)d 0.00( 0.07%) 0.0000 0.4762 0.0052 -0.0017 0.0001 -0.4490 -0.0066 0.0036 0.0010 -0.6458 -0.0034 0.0065 0.0005 0.3917 0.0163 -0.0016 -0.0003 0.0155 0.0036 -0.0134 0.0004 -0.0164 -0.0003 -0.0030 -0.0023 -0.0041 -0.0001 ( 38.68%) 0.6220* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0007 -0.0003 0.0134 0.0206 -0.0103 25. (1.98765) BD ( 1) C 12- H 13 ( 60.64%) 0.7787* C 12 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.09%) 0.0000 0.4831 0.0017 -0.0006 0.0003 0.4065 -0.0123 -0.0031 -0.0004 -0.7422 -0.0107 0.0020 0.0009 -0.2218 -0.0062 -0.0001 -0.0001 -0.0165 -0.0030 -0.0043 -0.0019 0.0141 -0.0010 -0.0157 -0.0001 -0.0129 0.0004 ( 39.36%) 0.6273* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 -0.0003 -0.0111 0.0185 0.0054 26. (1.98847) BD ( 1) C 12- H 14 ( 60.51%) 0.7779* C 12 s( 23.38%)p 3.27( 76.53%)d 0.00( 0.09%) 0.0000 0.4835 0.0020 0.0001 0.0003 0.4381 -0.0125 -0.0027 -0.0005 0.6634 0.0094 -0.0011 -0.0009 -0.3645 -0.0083 0.0001 0.0001 0.0167 0.0024 -0.0083 -0.0026 -0.0202 0.0013 -0.0112 0.0002 -0.0068 -0.0002 ( 39.49%) 0.6284* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0005 -0.0002 -0.0126 -0.0162 0.0091 27. (1.98833) BD ( 1) C 12- H 15 ( 60.25%) 0.7762* C 12 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0000 0.4829 0.0056 -0.0007 -0.0004 0.0586 -0.0207 -0.0008 0.0004 0.0867 0.0020 -0.0004 0.0000 0.8685 0.0023 -0.0013 0.0002 -0.0005 0.0004 -0.0032 0.0036 0.0062 -0.0004 0.0020 -0.0021 0.0302 0.0016 ( 39.75%) 0.6304* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0015 -0.0003 -0.0033 -0.0020 -0.0227 ---------------- non-Lewis ---------------------------------------------------- 28. (0.39831) LV ( 1) C 2 s( 0.04%)p99.99( 99.91%)d 1.13( 0.05%) 0.0000 0.0180 0.0083 -0.0060 0.0002 0.0844 -0.0022 -0.0027 0.0009 -0.0585 0.0080 0.0055 -0.0019 0.9939 0.0200 -0.0100 -0.0019 0.0018 -0.0027 0.0066 0.0009 -0.0122 -0.0026 0.0018 -0.0013 0.0138 -0.0090 29. (0.01561) BD*( 1) C 1- C 2 ( 49.11%) 0.7008* C 1 s( 28.85%)p 2.46( 71.01%)d 0.00( 0.14%) 0.0000 -0.5368 0.0204 0.0002 0.0001 -0.4890 -0.0035 -0.0044 -0.0023 -0.6795 0.0307 -0.0048 -0.0008 0.0901 -0.0097 -0.0026 0.0025 -0.0302 -0.0033 0.0043 -0.0016 0.0000 0.0021 0.0097 0.0021 0.0181 0.0004 ( 50.89%) -0.7134* C 2 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0000 -0.5966 0.0090 -0.0012 -0.0001 0.4557 0.0299 0.0018 0.0010 0.6588 -0.0105 0.0088 -0.0014 0.0108 -0.0028 -0.0012 0.0003 -0.0237 -0.0020 0.0019 -0.0014 0.0036 -0.0016 0.0147 -0.0017 0.0169 -0.0035 30. (0.01641) BD*( 1) C 1- C 6 ( 47.26%) 0.6874* C 1 s( 31.32%)p 2.19( 68.60%)d 0.00( 0.08%) 0.0000 0.5596 -0.0093 0.0023 0.0001 0.3640 0.0288 0.0085 -0.0009 -0.7252 0.0122 -0.0073 -0.0008 -0.1627 0.0073 -0.0002 -0.0010 -0.0190 -0.0019 -0.0083 0.0013 0.0052 0.0008 -0.0039 -0.0049 -0.0171 0.0029 ( 52.74%) -0.7262* C 6 s( 26.42%)p 2.78( 73.47%)d 0.00( 0.11%) 0.0000 0.5138 -0.0116 -0.0001 0.0001 -0.3892 0.0295 -0.0011 -0.0014 0.7460 0.0012 0.0081 0.0014 0.1604 -0.0013 0.0007 0.0016 -0.0164 -0.0039 -0.0027 -0.0018 0.0117 -0.0023 -0.0190 0.0016 -0.0172 0.0026 31. (0.01251) BD*( 1) C 1- H 19 ( 35.43%) 0.5953* C 1 s( 18.11%)p 4.51( 81.74%)d 0.01( 0.15%) 0.0000 -0.4251 -0.0194 0.0016 0.0000 0.2920 -0.0067 -0.0041 0.0005 0.0106 -0.0100 -0.0015 0.0013 -0.8554 -0.0109 0.0052 0.0003 0.0007 0.0010 0.0063 0.0030 -0.0197 0.0047 -0.0008 -0.0028 -0.0320 0.0007 ( 64.57%) -0.8035* H 19 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0016 -0.0002 -0.0122 -0.0018 0.0235 32. (0.01302) BD*( 1) C 1- H 20 ( 35.78%) 0.5981* C 1 s( 21.75%)p 3.59( 78.15%)d 0.00( 0.09%) 0.0000 -0.4663 -0.0100 0.0010 0.0000 0.7349 0.0125 -0.0065 -0.0011 -0.0985 -0.0107 -0.0018 0.0014 0.4810 0.0089 -0.0021 0.0002 0.0137 -0.0011 -0.0168 -0.0022 0.0138 -0.0017 -0.0143 -0.0037 0.0040 -0.0017 ( 64.22%) -0.8014* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0004 -0.0216 0.0029 -0.0100 33. (0.01459) BD*( 1) C 2- C 3 ( 50.99%) 0.7141* C 2 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5978 -0.0076 0.0029 0.0000 0.7963 0.0067 0.0090 -0.0012 -0.0081 0.0310 -0.0033 0.0017 -0.0787 0.0005 0.0000 -0.0002 -0.0056 0.0022 -0.0009 -0.0016 0.0001 -0.0003 0.0276 0.0011 -0.0177 0.0042 ( 49.01%) -0.7001* C 3 s( 28.78%)p 2.47( 71.09%)d 0.00( 0.13%) 0.0000 0.5358 -0.0259 0.0012 0.0004 -0.8424 0.0241 -0.0034 -0.0022 -0.0130 -0.0214 -0.0014 -0.0014 -0.0083 0.0076 0.0015 -0.0019 0.0018 -0.0009 -0.0033 0.0002 0.0039 -0.0025 0.0303 0.0047 -0.0176 -0.0007 34. (0.01308) BD*( 1) C 2- H 18 ( 38.17%) 0.6178* C 2 s( 28.54%)p 2.50( 71.40%)d 0.00( 0.07%) 0.0000 -0.5340 -0.0139 0.0039 0.0001 0.3859 -0.0095 -0.0034 0.0011 -0.7483 0.0186 0.0069 -0.0027 -0.0676 0.0030 0.0011 -0.0006 0.0171 0.0042 0.0033 -0.0013 -0.0065 0.0017 0.0128 0.0026 0.0106 -0.0009 ( 61.83%) -0.7863* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0025 0.0001 -0.0154 0.0295 0.0027 35. (0.02509) BD*( 1) C 3- C 4 ( 47.62%) 0.6901* C 3 s( 31.53%)p 2.17( 68.38%)d 0.00( 0.09%) 0.0000 0.5615 -0.0034 -0.0005 0.0003 0.3702 -0.0126 0.0049 0.0004 -0.7180 -0.0170 -0.0098 0.0007 -0.1749 0.0126 0.0010 -0.0016 -0.0104 -0.0052 0.0002 -0.0013 0.0091 0.0000 -0.0157 -0.0006 -0.0192 0.0039 ( 52.38%) -0.7237* C 4 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0000 0.4986 -0.0041 -0.0007 0.0000 -0.3891 0.0117 -0.0042 0.0012 0.7537 0.0134 0.0064 0.0005 0.1748 -0.0078 0.0000 0.0018 -0.0193 -0.0009 -0.0069 0.0026 0.0117 -0.0030 -0.0104 -0.0033 -0.0150 0.0036 36. (0.01330) BD*( 1) C 3- H 16 ( 35.78%) 0.5982* C 3 s( 21.59%)p 3.63( 78.32%)d 0.00( 0.09%) 0.0000 -0.4646 -0.0086 0.0010 -0.0002 -0.2896 -0.0003 0.0042 -0.0008 -0.6425 -0.0131 0.0054 0.0010 0.5350 0.0088 -0.0029 0.0002 -0.0065 -0.0040 -0.0020 0.0021 0.0234 0.0014 0.0161 0.0012 0.0029 -0.0020 ( 64.22%) -0.8014* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0015 0.0003 0.0088 0.0190 -0.0118 37. (0.01457) BD*( 1) C 3- H 17 ( 35.45%) 0.5954* C 3 s( 18.15%)p 4.50( 81.71%)d 0.01( 0.14%) 0.0000 -0.4256 -0.0191 0.0002 0.0009 -0.2572 0.0073 0.0026 -0.0008 -0.2641 0.0035 0.0009 0.0000 -0.8252 -0.0104 0.0030 0.0008 -0.0011 -0.0030 0.0057 -0.0048 -0.0177 -0.0002 0.0016 0.0018 -0.0320 0.0009 ( 64.55%) -0.8034* H 17 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0031 0.0001 0.0096 0.0101 0.0225 38. (0.01961) BD*( 1) C 4- C 5 ( 49.02%) 0.7001* C 4 s( 27.12%)p 2.68( 72.79%)d 0.00( 0.09%) 0.0000 -0.5208 0.0035 -0.0024 0.0001 0.4336 -0.0165 0.0042 -0.0020 0.6481 0.0130 0.0055 -0.0006 -0.3454 0.0063 -0.0007 -0.0009 -0.0163 -0.0016 0.0141 -0.0041 0.0165 -0.0033 0.0018 0.0039 0.0079 -0.0025 ( 50.98%) -0.7140* C 5 s( 28.08%)p 2.56( 71.79%)d 0.00( 0.12%) 0.0000 -0.5299 0.0047 -0.0009 0.0004 -0.4371 0.0187 -0.0053 -0.0002 -0.6423 -0.0092 -0.0074 0.0011 0.3373 -0.0066 0.0018 0.0013 -0.0181 -0.0023 0.0084 0.0025 0.0230 -0.0044 0.0125 -0.0015 0.0110 -0.0019 39. (0.02321) BD*( 1) C 4- H 11 ( 39.09%) 0.6252* C 4 s( 20.38%)p 3.90( 79.54%)d 0.00( 0.08%) 0.0000 -0.4508 -0.0238 0.0016 0.0000 0.0155 -0.0095 -0.0014 -0.0005 0.1001 0.0021 -0.0003 0.0006 0.8859 -0.0111 -0.0084 0.0028 -0.0004 0.0003 -0.0047 0.0027 -0.0032 -0.0004 0.0007 -0.0010 -0.0272 0.0017 ( 60.91%) -0.7805* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0035 0.0001 0.0008 -0.0042 -0.0311 40. (0.01038) BD*( 1) C 4- C 12 ( 47.95%) 0.6925* C 4 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.06%) 0.0000 -0.5256 0.0181 0.0005 -0.0002 -0.8120 -0.0071 0.0003 0.0009 -0.0132 0.0053 0.0000 0.0005 -0.2509 0.0171 0.0001 -0.0005 -0.0032 0.0012 -0.0150 0.0025 -0.0004 -0.0004 -0.0155 -0.0040 0.0100 -0.0023 ( 52.05%) -0.7215* C 12 s( 29.93%)p 2.34( 69.94%)d 0.00( 0.13%) 0.0000 -0.5470 0.0108 -0.0012 0.0001 0.7982 -0.0052 0.0086 0.0024 0.0075 -0.0018 -0.0001 0.0003 0.2489 -0.0113 0.0011 0.0017 0.0001 -0.0002 -0.0178 0.0019 0.0001 -0.0002 -0.0278 0.0018 0.0147 -0.0018 41. (0.01041) BD*( 1) C 5- C 6 ( 50.52%) 0.7108* C 5 s( 27.51%)p 2.63( 72.38%)d 0.00( 0.11%) 0.0000 -0.5242 0.0159 -0.0031 -0.0008 0.8128 -0.0085 0.0059 -0.0001 0.0099 -0.0317 -0.0022 0.0018 0.2488 0.0019 0.0029 0.0005 0.0067 -0.0035 -0.0183 0.0014 0.0059 -0.0046 -0.0224 -0.0020 0.0128 -0.0009 ( 49.48%) -0.7034* C 6 s( 28.82%)p 2.47( 71.07%)d 0.00( 0.11%) 0.0000 -0.5368 0.0097 -0.0035 0.0001 -0.8021 0.0034 -0.0079 -0.0002 0.0064 -0.0317 -0.0023 0.0012 -0.2574 0.0051 -0.0011 -0.0011 -0.0073 0.0036 -0.0180 0.0023 -0.0053 0.0036 -0.0206 -0.0016 0.0140 -0.0032 42. (0.01643) BD*( 1) C 5- H 9 ( 39.55%) 0.6289* C 5 s( 21.98%)p 3.55( 77.93%)d 0.00( 0.10%) 0.0000 -0.4686 -0.0135 0.0015 0.0006 -0.0320 0.0049 -0.0001 0.0001 -0.0544 -0.0205 0.0011 0.0009 -0.8802 -0.0029 0.0029 -0.0009 -0.0022 0.0027 0.0010 -0.0020 -0.0111 0.0044 -0.0006 0.0013 -0.0279 -0.0034 ( 60.45%) -0.7775* H 9 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0027 0.0002 0.0017 -0.0007 0.0271 43. (0.01152) BD*( 1) C 5- H 10 ( 38.85%) 0.6233* C 5 s( 22.38%)p 3.46( 77.55%)d 0.00( 0.07%) 0.0000 -0.4731 -0.0039 0.0021 -0.0003 -0.3808 -0.0074 0.0039 0.0002 0.7632 0.0067 -0.0081 0.0007 0.2182 0.0156 -0.0001 -0.0004 0.0154 0.0039 0.0070 -0.0006 -0.0130 0.0002 0.0110 0.0033 0.0106 0.0005 ( 61.15%) -0.7820* H 10 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0004 0.0111 -0.0228 -0.0055 44. (0.01380) BD*( 1) C 6- H 7 ( 39.06%) 0.6250* C 6 s( 22.04%)p 3.53( 77.87%)d 0.00( 0.09%) 0.0000 -0.4693 -0.0133 0.0014 0.0001 0.0367 -0.0070 -0.0015 0.0000 0.1553 -0.0149 -0.0012 0.0007 0.8677 0.0088 -0.0041 0.0003 0.0020 -0.0028 0.0003 -0.0020 -0.0012 -0.0042 -0.0009 0.0015 -0.0294 -0.0006 ( 60.94%) -0.7806* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0020 0.0003 -0.0017 -0.0066 -0.0261 45. (0.00986) BD*( 1) C 6- H 8 ( 38.68%) 0.6220* C 6 s( 22.68%)p 3.41( 77.25%)d 0.00( 0.07%) 0.0000 -0.4762 -0.0052 0.0017 -0.0001 0.4490 0.0066 -0.0036 -0.0010 0.6458 0.0034 -0.0065 -0.0005 -0.3917 -0.0163 0.0016 0.0003 -0.0155 -0.0036 0.0134 -0.0004 0.0164 0.0003 0.0030 0.0023 0.0041 0.0001 ( 61.32%) -0.7830* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0007 0.0003 -0.0134 -0.0206 0.0103 46. (0.00511) BD*( 1) C 12- H 13 ( 39.36%) 0.6273* C 12 s( 23.34%)p 3.28( 76.57%)d 0.00( 0.09%) 0.0000 -0.4831 -0.0017 0.0006 -0.0003 -0.4065 0.0123 0.0031 0.0004 0.7422 0.0107 -0.0020 -0.0009 0.2218 0.0062 0.0001 0.0001 0.0165 0.0030 0.0043 0.0019 -0.0141 0.0010 0.0157 0.0001 0.0129 -0.0004 ( 60.64%) -0.7787* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 0.0003 0.0111 -0.0185 -0.0054 47. (0.00512) BD*( 1) C 12- H 14 ( 39.49%) 0.6284* C 12 s( 23.38%)p 3.27( 76.53%)d 0.00( 0.09%) 0.0000 -0.4835 -0.0020 -0.0001 -0.0003 -0.4381 0.0125 0.0027 0.0005 -0.6634 -0.0094 0.0011 0.0009 0.3645 0.0083 -0.0001 -0.0001 -0.0167 -0.0024 0.0083 0.0026 0.0202 -0.0013 0.0112 -0.0002 0.0068 0.0002 ( 60.51%) -0.7779* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0005 0.0002 0.0126 0.0162 -0.0091 48. (0.00829) BD*( 1) C 12- H 15 ( 39.75%) 0.6304* C 12 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0000 -0.4829 -0.0056 0.0007 0.0004 -0.0586 0.0207 0.0008 -0.0004 -0.0867 -0.0020 0.0004 0.0000 -0.8685 -0.0023 0.0013 -0.0002 0.0005 -0.0004 0.0032 -0.0036 -0.0062 0.0004 -0.0020 0.0021 -0.0302 -0.0016 ( 60.25%) -0.7762* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0015 0.0003 0.0033 0.0020 0.0227 49. (0.00484) RY ( 1) C 1 s( 0.34%)p99.99( 93.04%)d19.53( 6.62%) 0.0000 -0.0142 0.0553 -0.0097 0.0065 -0.0277 0.8600 -0.0546 0.0533 0.0066 -0.3700 -0.0549 -0.0007 -0.0111 0.2065 0.0340 0.0164 0.0432 -0.0260 -0.0467 -0.0013 0.0586 0.0412 -0.0059 -0.2261 0.0635 -0.0341 50. (0.00158) RY ( 2) C 1 s( 10.04%)p 7.50( 75.22%)d 1.47( 14.74%) 0.0000 -0.0046 0.3132 0.0470 -0.0042 0.0121 0.0121 -0.0188 -0.0114 0.0128 0.4310 0.1001 -0.0733 -0.0267 0.7364 0.0311 0.0783 0.0340 0.1035 -0.0302 -0.1387 0.1395 0.0864 -0.0832 0.1870 0.2135 0.0324 51. (0.00081) RY ( 3) C 1 s( 5.55%)p13.93( 77.38%)d 3.07( 17.06%) 0.0000 -0.0047 0.2323 0.0320 -0.0232 0.0075 0.3397 0.1554 -0.0733 0.0241 0.6366 0.0332 -0.3190 0.0072 -0.3392 -0.0557 -0.0443 0.0868 -0.0187 -0.0628 0.1380 -0.1679 -0.0106 -0.0842 -0.1718 -0.2719 0.0308 52. (0.00056) RY ( 4) C 1 s( 15.73%)p 2.81( 44.22%)d 2.55( 40.05%) 0.0000 -0.0017 0.3366 0.2092 -0.0138 0.0146 -0.1076 0.1182 -0.0692 0.0160 -0.1078 -0.5820 -0.2269 -0.0006 0.0819 -0.0539 -0.0002 -0.2905 -0.2801 -0.0562 -0.0405 0.1297 -0.0614 0.4152 -0.0533 -0.1180 0.1519 53. (0.00037) RY ( 5) C 1 s( 6.84%)p 6.62( 45.26%)d 7.00( 47.90%) 0.0000 0.0113 0.2464 -0.0812 0.0306 0.0270 0.1080 -0.4474 0.0094 0.0088 0.1086 -0.1231 -0.0645 -0.0083 -0.3658 0.2633 -0.0745 -0.1240 -0.0250 0.4616 -0.1912 0.1511 0.1800 0.0051 0.1999 0.3225 -0.1191 54. (0.00018) RY ( 6) C 1 s( 35.06%)p 0.80( 28.19%)d 1.05( 36.75%) 0.0000 0.0046 0.0914 0.5801 0.0757 0.0074 -0.0198 -0.2790 0.3474 -0.0053 -0.0496 0.1428 -0.1160 0.0050 0.0401 0.0529 -0.2053 -0.0287 0.2126 -0.0467 0.1488 -0.3926 -0.2614 0.1962 0.0239 0.0924 -0.1647 55. (0.00014) RY ( 7) C 1 s( 17.30%)p 0.60( 10.36%)d 4.18( 72.34%) 0.0000 0.0008 0.3377 0.2376 -0.0500 -0.0110 -0.0036 0.0706 -0.0775 -0.0114 -0.2605 -0.0810 -0.0179 -0.0097 -0.1303 0.0150 0.0165 0.1917 -0.2019 -0.1665 0.0275 0.0572 -0.2202 -0.6165 0.4280 -0.0467 -0.0156 56. (0.00005) RY ( 8) C 1 s( 25.76%)p 1.16( 29.77%)d 1.73( 44.48%) 57. (0.00005) RY ( 9) C 1 s( 9.94%)p 2.93( 29.10%)d 6.13( 60.96%) 58. (0.00002) RY (10) C 1 s( 12.72%)p 2.99( 38.00%)d 3.88( 49.29%) 59. (0.00002) RY (11) C 1 s( 20.65%)p 1.79( 36.92%)d 2.05( 42.42%) 60. (0.00001) RY (12) C 1 s( 1.64%)p15.27( 25.00%)d44.82( 73.36%) 61. (0.00001) RY (13) C 1 s( 10.23%)p 4.96( 50.73%)d 3.81( 39.03%) 62. (0.00000) RY (14) C 1 s( 3.07%)p15.52( 47.59%)d16.09( 49.34%) 63. (0.00000) RY (15) C 1 s( 13.92%)p 1.99( 27.72%)d 4.19( 58.36%) 64. (0.00000) RY (16) C 1 s( 22.51%)p 2.11( 47.45%)d 1.33( 30.04%) 65. (0.00000) RY (17) C 1 s( 16.43%)p 2.56( 42.12%)d 2.52( 41.45%) 66. (0.00000) RY (18) C 1 s( 11.53%)p 2.54( 29.30%)d 5.13( 59.17%) 67. (0.00000) RY (19) C 1 s( 8.46%)p 5.33( 45.09%)d 5.49( 46.45%) 68. (0.00000) RY (20) C 1 s( 21.22%)p 1.52( 32.19%)d 2.20( 46.59%) 69. (0.00000) RY (21) C 1 s( 24.09%)p 1.02( 24.49%)d 2.14( 51.43%) 70. (0.00000) RY (22) C 1 s( 6.95%)p 3.07( 21.36%)d10.32( 71.70%) 71. (0.00387) RY ( 1) C 2 s( 1.48%)p60.46( 89.22%)d 6.31( 9.31%) 0.0000 0.0146 0.1202 -0.0015 -0.0094 0.0214 0.3777 -0.0607 -0.0286 -0.0357 -0.8486 0.0592 0.0448 0.0072 -0.1315 0.0192 -0.0016 -0.1224 -0.1924 -0.0283 0.0213 0.0423 -0.0015 -0.0815 -0.1310 -0.0963 0.0704 72. (0.00115) RY ( 2) C 2 s( 0.31%)p99.99( 98.45%)d 4.01( 1.24%) 0.0000 -0.0012 -0.0058 0.0500 0.0237 0.0250 -0.8462 -0.2202 -0.1801 0.0163 -0.3926 -0.1345 -0.0898 -0.0012 0.0765 0.0129 0.0153 0.0026 0.0677 -0.0464 0.0182 -0.0270 0.0058 0.0122 -0.0604 0.0230 -0.0159 73. (0.00066) RY ( 3) C 2 s( 3.93%)p 1.81( 7.12%)d22.60( 88.94%) 0.0000 -0.0022 -0.0004 0.1983 -0.0052 -0.0004 -0.0046 -0.0160 0.0136 0.0004 -0.0276 -0.0904 0.0237 -0.0002 0.2242 0.0902 -0.0534 0.0068 -0.0067 0.8407 0.0624 0.3964 0.0386 -0.0032 0.0078 -0.1343 0.0437 74. (0.00044) RY ( 4) C 2 s( 65.90%)p 0.23( 14.99%)d 0.29( 19.11%) 0.0000 -0.0050 0.3444 0.7351 -0.0057 0.0023 0.0827 -0.0657 0.0517 -0.0035 0.0893 -0.1907 -0.0076 -0.0031 0.2914 -0.0767 -0.0282 -0.1313 0.0607 -0.1813 -0.0281 -0.2175 0.0060 -0.1933 -0.1265 -0.0985 0.1615 75. (0.00028) RY ( 5) C 2 s( 30.17%)p 0.63( 18.89%)d 1.69( 50.94%) 0.0000 0.0059 0.5369 0.1074 0.0427 -0.0124 -0.1680 0.3036 -0.0045 -0.0113 0.0134 0.2502 0.0036 -0.0085 -0.0322 -0.0510 0.0420 -0.1426 -0.4368 0.0249 -0.0498 0.0771 0.0019 0.4286 0.2389 0.1953 -0.1014 76. (0.00026) RY ( 6) C 2 s( 21.93%)p 1.41( 30.94%)d 2.15( 47.13%) 0.0000 0.0091 0.4622 -0.0746 -0.0094 0.0104 0.0191 -0.4438 0.0301 0.0012 0.1712 0.0674 0.0272 -0.0062 -0.2632 0.0602 0.0594 0.3214 -0.0397 0.0475 0.0878 0.1766 -0.0126 -0.1452 -0.4690 0.2455 -0.1543 77. (0.00017) RY ( 7) C 2 s( 2.30%)p 5.23( 12.06%)d37.16( 85.64%) 0.0000 0.0134 0.0352 0.1317 0.0654 0.0092 0.0009 -0.0533 0.1380 -0.0163 -0.0363 0.0433 -0.1439 0.0031 -0.2568 0.0661 0.0643 -0.4627 0.3514 -0.0229 0.0603 0.2852 -0.1135 -0.3388 0.3561 0.3704 -0.2041 78. (0.00007) RY ( 8) C 2 s( 4.19%)p16.98( 71.06%)d 5.91( 24.75%) 79. (0.00003) RY ( 9) C 2 s( 4.76%)p 6.02( 28.65%)d14.00( 66.59%) 80. (0.00002) RY (10) C 2 s( 13.75%)p 1.46( 20.08%)d 4.81( 66.16%) 81. (0.00002) RY (11) C 2 s( 2.53%)p 5.93( 15.01%)d32.59( 82.46%) 82. (0.00001) RY (12) C 2 s( 20.38%)p 0.75( 15.18%)d 3.16( 64.43%) 83. (0.00001) RY (13) C 2 s( 8.83%)p 6.01( 53.06%)d 4.31( 38.11%) 84. (0.00000) RY (14) C 2 s( 12.84%)p 2.90( 37.29%)d 3.88( 49.86%) 85. (0.00000) RY (15) C 2 s( 1.32%)p53.20( 70.40%)d21.37( 28.28%) 86. (0.00000) RY (16) C 2 s( 9.33%)p 6.32( 59.01%)d 3.39( 31.65%) 87. (0.00000) RY (17) C 2 s( 10.61%)p 6.47( 68.63%)d 1.96( 20.76%) 88. (0.00000) RY (18) C 2 s( 18.89%)p 0.55( 10.36%)d 3.75( 70.75%) 89. (0.00000) RY (19) C 2 s( 52.44%)p 0.52( 27.27%)d 0.39( 20.29%) 90. (0.00000) RY (20) C 2 s( 1.32%)p44.56( 58.97%)d30.00( 39.71%) 91. (0.00000) RY (21) C 2 s( 2.48%)p 8.81( 21.85%)d30.51( 75.67%) 92. (0.00000) RY (22) C 2 s( 10.36%)p 6.93( 71.78%)d 1.72( 17.86%) 93. (0.00533) RY ( 1) C 3 s( 0.65%)p99.99( 93.47%)d 9.12( 5.89%) 0.0000 -0.0167 0.0779 -0.0064 0.0086 0.0073 -0.1595 0.1101 -0.0206 0.0233 -0.8862 0.0349 -0.0307 -0.0153 0.3275 0.0297 0.0147 0.0176 -0.1966 -0.0002 -0.0441 0.0756 0.0564 0.0275 0.0421 0.0778 -0.0224 94. (0.00250) RY ( 2) C 3 s( 22.45%)p 3.04( 68.18%)d 0.42( 9.38%) 0.0000 -0.0020 0.4732 0.0115 0.0195 -0.0027 0.6773 0.0083 0.0011 -0.0127 0.0862 0.0621 -0.0084 -0.0128 0.4572 0.0429 0.0214 0.1172 0.1172 -0.0216 0.0107 0.0342 0.1023 -0.1224 -0.0880 0.1757 0.0224 95. (0.00155) RY ( 3) C 3 s( 1.42%)p55.63( 79.15%)d13.66( 19.43%) 0.0000 0.0021 0.1142 -0.0342 -0.0049 -0.0160 -0.5474 -0.1674 0.0718 0.0005 0.2935 0.1356 -0.0252 -0.0167 0.5905 0.0589 0.0274 -0.2057 0.2457 0.0368 -0.0543 0.0549 0.1136 0.1971 0.0946 0.1535 -0.0036 96. (0.00067) RY ( 4) C 3 s( 40.53%)p 0.87( 35.42%)d 0.59( 24.05%) 0.0000 -0.0003 0.6114 0.1772 -0.0011 -0.0241 -0.2613 0.1505 0.3591 0.0008 0.0968 -0.3160 -0.1350 0.0061 -0.0556 -0.0371 -0.0418 0.1244 -0.2550 0.1113 0.0014 0.0191 -0.1085 -0.0425 -0.0340 -0.3449 0.1166 97. (0.00040) RY ( 5) C 3 s( 20.73%)p 2.17( 45.01%)d 1.65( 34.26%) 0.0000 0.0131 0.3940 -0.2267 0.0217 -0.0203 -0.1171 0.2692 0.0987 -0.0181 -0.0735 0.4102 -0.0563 -0.0018 -0.4063 0.0616 -0.0881 -0.1826 0.1869 -0.0253 -0.2037 -0.3367 0.1596 -0.0346 -0.0506 0.2738 -0.1209 98. (0.00023) RY ( 6) C 3 s( 32.25%)p 0.73( 23.47%)d 1.37( 44.28%) 0.0000 0.0044 -0.0893 0.5608 0.0075 -0.0055 -0.0196 0.2880 -0.1960 -0.0032 0.0800 0.2340 -0.1909 0.0050 0.0914 0.0142 -0.0820 0.0829 0.0009 0.3649 -0.0511 -0.1385 -0.2394 -0.2374 0.3675 0.1001 -0.1489 99. (0.00014) RY ( 7) C 3 s( 12.04%)p 1.48( 17.84%)d 5.82( 70.12%) 0.0000 -0.0018 0.1319 0.3203 0.0209 0.0271 0.1568 -0.2162 -0.0758 0.0014 -0.1669 0.1145 -0.1907 -0.0020 -0.1219 0.0303 -0.0861 -0.2719 0.2376 0.1737 0.1987 -0.0124 -0.1993 0.5964 -0.2626 -0.1749 -0.0786 100. (0.00010) RY ( 8) C 3 s( 1.63%)p19.14( 31.25%)d41.11( 67.11%) 0.0000 -0.0013 0.0471 0.0871 -0.0808 -0.0087 0.0338 0.4389 0.0072 0.0148 0.0099 -0.1028 0.2682 -0.0150 -0.0516 -0.0749 0.1653 -0.5545 0.1435 -0.0619 0.0148 0.5315 -0.1861 -0.1248 -0.0394 0.0674 -0.0130 101. (0.00007) RY ( 9) C 3 s( 8.64%)p 1.65( 14.28%)d 8.92( 77.08%) 102. (0.00005) RY (10) C 3 s( 14.39%)p 1.05( 15.13%)d 4.90( 70.48%) 103. (0.00003) RY (11) C 3 s( 5.41%)p 8.80( 47.60%)d 8.68( 46.99%) 104. (0.00002) RY (12) C 3 s( 1.39%)p13.29( 18.53%)d57.40( 80.07%) 105. (0.00001) RY (13) C 3 s( 19.51%)p 2.50( 48.74%)d 1.63( 31.75%) 106. (0.00000) RY (14) C 3 s( 4.16%)p 9.34( 38.89%)d13.68( 56.94%) 107. (0.00000) RY (15) C 3 s( 15.82%)p 1.63( 25.85%)d 3.69( 58.33%) 108. (0.00000) RY (16) C 3 s( 26.75%)p 1.53( 40.80%)d 1.21( 32.45%) 109. (0.00000) RY (17) C 3 s( 26.56%)p 0.99( 26.35%)d 1.77( 47.09%) 110. (0.00000) RY (18) C 3 s( 5.04%)p11.40( 57.52%)d 7.42( 37.44%) 111. (0.00000) RY (19) C 3 s( 5.39%)p 2.32( 12.50%)d15.23( 82.10%) 112. (0.00000) RY (20) C 3 s( 10.04%)p 5.38( 53.99%)d 3.58( 35.97%) 113. (0.00000) RY (21) C 3 s( 13.37%)p 4.46( 59.63%)d 2.02( 27.00%) 114. (0.00000) RY (22) C 3 s( 11.77%)p 3.98( 46.90%)d 3.51( 41.33%) 115. (0.00474) RY ( 1) C 4 s( 13.91%)p 5.77( 80.27%)d 0.42( 5.82%) 0.0000 -0.0016 0.3689 0.0549 0.0038 0.0148 0.5481 0.1108 -0.0280 0.0047 0.0722 -0.0263 -0.0030 0.0293 0.6920 -0.0378 -0.0442 -0.0023 -0.0081 0.0026 -0.0311 0.0248 -0.0039 -0.0905 -0.0452 0.2135 0.0265 116. (0.00247) RY ( 2) C 4 s( 0.42%)p99.99( 88.76%)d26.00( 10.82%) 0.0000 -0.0229 -0.0351 0.0490 0.0023 0.0071 0.7374 -0.0454 0.0284 -0.0031 0.1617 -0.0171 0.0395 -0.0163 -0.5552 0.0281 0.0600 -0.0214 0.0988 -0.1340 0.0619 -0.0610 -0.0509 -0.1144 -0.1842 -0.1094 -0.1046 117. (0.00116) RY ( 3) C 4 s( 1.05%)p69.32( 72.66%)d25.09( 26.30%) 0.0000 0.0071 0.0815 0.0614 -0.0046 -0.0007 -0.1719 0.0524 -0.0170 0.0035 0.7265 -0.3834 0.1337 0.0055 -0.0242 -0.0016 -0.0264 0.2592 0.2931 -0.0060 -0.0146 -0.2009 0.1073 0.1786 0.0295 0.1573 -0.0151 118. (0.00069) RY ( 4) C 4 s( 9.47%)p 5.50( 52.11%)d 4.06( 38.42%) 0.0000 -0.0050 -0.1247 0.2812 -0.0103 -0.0023 0.1105 -0.1040 0.1087 0.0228 -0.4657 -0.4670 -0.2033 -0.0088 0.0618 0.0253 0.0699 0.2124 0.2788 -0.0675 -0.1473 -0.1050 0.4501 0.0655 0.0857 -0.0920 -0.0373 119. (0.00048) RY ( 5) C 4 s( 13.14%)p 1.09( 14.30%)d 5.52( 72.56%) 0.0000 0.0032 0.3377 -0.1313 -0.0125 0.0093 -0.1725 -0.1803 -0.1315 0.0049 -0.1819 -0.1032 -0.0861 0.0084 -0.0423 -0.0619 -0.0802 -0.0310 0.2812 0.0082 0.6215 0.0119 0.0616 -0.0724 -0.4861 0.0996 -0.0622 120. (0.00035) RY ( 6) C 4 s( 57.95%)p 0.32( 18.50%)d 0.41( 23.55%) 0.0000 0.0015 -0.2099 0.7317 0.0084 -0.0055 -0.0165 0.0656 0.0991 -0.0071 0.0946 0.1893 0.1248 -0.0076 0.0927 -0.2142 0.2360 -0.1124 -0.0559 0.1507 0.2889 0.1284 0.0255 0.2447 -0.1902 -0.0112 -0.0155 121. (0.00029) RY ( 7) C 4 s( 0.05%)p99.99( 62.13%)d99.99( 37.82%) 0.0000 -0.0002 0.0000 -0.0002 0.0226 -0.0101 0.0210 0.6286 0.0675 0.0131 -0.2182 -0.3596 -0.1454 0.0036 -0.1304 0.0617 0.0443 0.1768 -0.1809 0.2374 0.1211 -0.1338 -0.4302 0.1112 -0.0836 0.1433 0.0159 122. (0.00024) RY ( 8) C 4 s( 27.51%)p 1.20( 32.96%)d 1.44( 39.53%) 0.0000 -0.0006 0.4096 0.3270 -0.0196 0.0054 -0.0491 -0.4389 -0.2173 0.0053 -0.0641 -0.2518 -0.0310 0.0042 -0.1157 -0.0609 0.0411 -0.0990 -0.3393 -0.1788 -0.0242 -0.2208 -0.3463 0.1149 0.2345 -0.0056 0.0302 123. (0.00010) RY ( 9) C 4 s( 14.57%)p 3.80( 55.38%)d 2.06( 30.05%) 124. (0.00006) RY (10) C 4 s( 11.36%)p 2.12( 24.05%)d 5.69( 64.60%) 125. (0.00004) RY (11) C 4 s( 3.81%)p 2.85( 10.88%)d22.38( 85.31%) 126. (0.00002) RY (12) C 4 s( 1.74%)p14.36( 25.04%)d41.97( 73.21%) 127. (0.00002) RY (13) C 4 s( 2.15%)p13.30( 28.64%)d32.14( 69.20%) 128. (0.00001) RY (14) C 4 s( 7.36%)p 4.30( 31.63%)d 8.28( 61.00%) 129. (0.00000) RY (15) C 4 s( 12.00%)p 2.37( 28.38%)d 4.97( 59.62%) 130. (0.00000) RY (16) C 4 s( 9.85%)p 4.00( 39.44%)d 5.15( 50.71%) 131. (0.00000) RY (17) C 4 s( 7.70%)p 5.55( 42.68%)d 6.45( 49.62%) 132. (0.00000) RY (18) C 4 s( 3.04%)p13.85( 42.10%)d18.06( 54.87%) 133. (0.00000) RY (19) C 4 s( 71.44%)p 0.24( 16.80%)d 0.16( 11.76%) 134. (0.00000) RY (20) C 4 s( 2.00%)p30.81( 61.60%)d18.20( 36.40%) 135. (0.00000) RY (21) C 4 s( 26.49%)p 1.67( 44.21%)d 1.11( 29.30%) 136. (0.00000) RY (22) C 4 s( 2.96%)p 9.39( 27.81%)d23.37( 69.22%) 137. (0.00422) RY ( 1) C 5 s( 4.03%)p22.40( 90.21%)d 1.43( 5.76%) 0.0000 -0.0150 0.1999 0.0083 0.0051 0.0115 -0.2551 0.0408 -0.0103 -0.0235 0.6700 -0.0686 0.0284 -0.0198 0.6095 0.0894 0.0185 0.1091 0.0100 0.0010 0.0279 0.0495 -0.0708 0.0680 0.0125 0.1735 0.0497 138. (0.00265) RY ( 2) C 5 s( 14.37%)p 5.22( 74.98%)d 0.74( 10.65%) 0.0000 0.0128 0.3779 0.0171 0.0224 -0.0041 0.7418 -0.0183 -0.0010 0.0173 -0.2105 -0.0406 -0.0150 -0.0107 0.3864 0.0565 0.0032 -0.1087 -0.1348 -0.0339 0.0213 0.0857 -0.1619 -0.1117 -0.1156 0.0804 0.0951 139. (0.00071) RY ( 3) C 5 s( 0.33%)p99.99( 68.50%)d95.64( 31.18%) 0.0000 -0.0167 0.0122 0.0527 -0.0074 0.0122 0.4707 0.1804 -0.0883 -0.0036 0.5476 0.1232 -0.0049 0.0076 -0.3168 -0.0670 -0.0543 0.0447 0.2813 -0.1287 -0.2697 -0.2752 0.1424 -0.1198 0.0639 -0.0638 -0.1512 140. (0.00033) RY ( 4) C 5 s( 31.74%)p 0.72( 23.01%)d 1.43( 45.25%) 0.0000 0.0034 0.5008 0.2579 -0.0059 -0.0196 -0.2094 0.3098 0.2019 -0.0027 -0.1395 0.0955 0.0980 0.0026 0.0071 0.0625 -0.0832 -0.1227 0.2632 -0.0450 0.3776 -0.1261 0.3209 -0.2603 -0.0570 -0.1335 -0.1261 141. (0.00026) RY ( 5) C 5 s( 2.60%)p 8.66( 22.53%)d28.78( 74.87%) 0.0000 0.0052 0.1611 0.0051 0.0040 -0.0152 -0.1187 0.2864 0.2714 -0.0091 -0.1665 0.0727 0.1350 -0.0019 0.0492 -0.0038 -0.0394 0.2596 -0.2086 0.1917 -0.5535 0.0142 -0.1271 -0.2861 0.4381 0.0465 -0.0489 142. (0.00024) RY ( 6) C 5 s( 25.60%)p 1.24( 31.74%)d 1.67( 42.66%) 0.0000 -0.0058 0.3843 0.3266 -0.0399 0.0102 -0.1169 -0.3968 -0.1179 0.0149 0.1521 -0.0986 -0.0963 0.0039 -0.1824 0.0583 -0.2308 -0.3727 -0.1883 0.1413 -0.2381 0.0881 -0.1179 0.1266 0.1078 -0.3530 -0.0407 143. (0.00015) RY ( 7) C 5 s( 26.46%)p 1.47( 38.92%)d 1.31( 34.63%) 0.0000 -0.0073 0.3991 -0.3231 -0.0292 -0.0078 -0.0585 -0.0858 0.3136 -0.0015 0.1233 0.2368 -0.2650 -0.0033 -0.2550 -0.1791 0.2034 0.3325 -0.2637 -0.1158 0.0759 -0.0681 -0.1531 0.1108 -0.2871 -0.1487 0.0463 144. (0.00007) RY ( 8) C 5 s( 2.13%)p18.55( 39.54%)d27.36( 58.32%) 145. (0.00007) RY ( 9) C 5 s( 7.43%)p 7.92( 58.85%)d 4.54( 33.72%) 146. (0.00004) RY (10) C 5 s( 1.52%)p15.73( 23.86%)d49.20( 74.63%) 147. (0.00003) RY (11) C 5 s( 21.46%)p 1.16( 24.97%)d 2.50( 53.57%) 148. (0.00003) RY (12) C 5 s( 2.68%)p 6.56( 17.57%)d29.76( 79.75%) 149. (0.00001) RY (13) C 5 s( 10.45%)p 2.03( 21.23%)d 6.53( 68.31%) 150. (0.00001) RY (14) C 5 s( 9.02%)p 6.56( 59.14%)d 3.53( 31.84%) 151. (0.00000) RY (15) C 5 s( 24.43%)p 2.38( 58.16%)d 0.71( 17.41%) 152. (0.00000) RY (16) C 5 s( 24.81%)p 1.33( 33.04%)d 1.70( 42.15%) 153. (0.00000) RY (17) C 5 s( 14.80%)p 1.93( 28.50%)d 3.83( 56.69%) 154. (0.00000) RY (18) C 5 s( 51.49%)p 0.22( 11.44%)d 0.72( 37.07%) 155. (0.00000) RY (19) C 5 s( 0.36%)p59.24( 21.12%)d99.99( 78.52%) 156. (0.00000) RY (20) C 5 s( 3.94%)p19.34( 76.29%)d 5.01( 19.76%) 157. (0.00000) RY (21) C 5 s( 9.12%)p 4.86( 44.38%)d 5.10( 46.50%) 158. (0.00000) RY (22) C 5 s( 11.27%)p 2.87( 32.37%)d 5.00( 56.37%) 159. (0.00415) RY ( 1) C 6 s( 1.92%)p48.71( 93.56%)d 2.35( 4.52%) 0.0000 -0.0172 0.1366 0.0162 0.0022 -0.0160 0.4386 -0.0099 0.0184 -0.0162 0.5827 -0.0769 0.0258 0.0213 -0.6265 -0.0422 -0.0385 -0.0820 -0.0835 0.0075 0.0542 0.0395 0.0495 0.0138 0.0306 0.1517 0.0178 160. (0.00167) RY ( 2) C 6 s( 1.78%)p41.66( 74.18%)d13.50( 24.04%) 0.0000 0.0170 0.1323 0.0008 -0.0013 0.0019 -0.4471 -0.0555 0.0268 0.0153 -0.3780 -0.0315 -0.0542 0.0119 -0.6231 -0.0121 -0.0499 0.0405 0.2797 -0.0756 0.0912 -0.0747 0.2399 0.0494 -0.2239 0.1411 0.1044 161. (0.00065) RY ( 3) C 6 s( 4.44%)p18.60( 82.52%)d 2.94( 13.04%) 0.0000 0.0053 0.1971 0.0740 -0.0039 0.0193 0.6310 0.1668 -0.2380 -0.0039 -0.5530 -0.1093 0.1531 0.0078 -0.0022 0.0202 -0.0226 0.2003 0.1248 0.1134 0.1162 -0.0733 0.0224 0.0170 0.0791 0.1893 -0.0067 162. (0.00031) RY ( 4) C 6 s( 27.41%)p 1.56( 42.86%)d 1.08( 29.73%) 0.0000 -0.0024 0.4947 0.1712 -0.0029 -0.0137 -0.1524 0.4511 0.2527 0.0222 0.1684 -0.1474 -0.1941 0.0029 0.1323 -0.1718 0.0513 0.2983 0.1359 0.1068 -0.2702 0.0118 0.1684 0.1687 0.2191 0.0115 -0.0210 163. (0.00021) RY ( 5) C 6 s( 12.84%)p 2.01( 25.87%)d 4.77( 61.29%) 0.0000 0.0026 0.2746 0.2294 0.0195 -0.0012 -0.0772 -0.2566 0.1906 0.0195 0.1378 -0.2641 0.0671 0.0042 0.1558 0.0657 0.1682 0.2845 -0.0502 -0.0517 0.5104 -0.1705 -0.3440 0.0387 -0.3205 0.1122 -0.0448 164. (0.00019) RY ( 6) C 6 s( 15.56%)p 2.53( 39.31%)d 2.90( 45.12%) 0.0000 0.0023 0.0401 0.3916 0.0257 0.0113 0.0004 -0.3396 -0.0744 -0.0020 -0.0467 0.0349 0.3801 -0.0063 -0.0747 -0.2527 0.2342 0.2754 -0.1703 -0.2773 -0.3918 0.0689 0.1697 -0.2534 0.0210 -0.1148 -0.0677 165. (0.00009) RY ( 7) C 6 s( 14.79%)p 2.08( 30.77%)d 3.68( 54.44%) 166. (0.00007) RY ( 8) C 6 s( 16.83%)p 1.49( 25.02%)d 3.45( 58.15%) 167. (0.00003) RY ( 9) C 6 s( 10.24%)p 5.28( 54.07%)d 3.49( 35.69%) 168. (0.00002) RY (10) C 6 s( 1.81%)p22.40( 40.49%)d31.92( 57.70%) 169. (0.00002) RY (11) C 6 s( 1.57%)p10.91( 17.10%)d51.91( 81.33%) 170. (0.00001) RY (12) C 6 s( 2.62%)p14.39( 37.74%)d22.74( 59.64%) 171. (0.00000) RY (13) C 6 s( 10.89%)p 5.87( 63.87%)d 2.32( 25.24%) 172. (0.00000) RY (14) C 6 s( 31.70%)p 0.51( 16.07%)d 1.65( 52.23%) 173. (0.00000) RY (15) C 6 s( 2.57%)p17.55( 45.12%)d20.35( 52.31%) 174. (0.00000) RY (16) C 6 s( 3.66%)p 8.72( 31.89%)d17.62( 64.45%) 175. (0.00000) RY (17) C 6 s( 16.92%)p 1.80( 30.52%)d 3.11( 52.56%) 176. (0.00000) RY (18) C 6 s( 73.02%)p 0.16( 11.41%)d 0.21( 15.57%) 177. (0.00000) RY (19) C 6 s( 15.75%)p 2.79( 43.96%)d 2.56( 40.29%) 178. (0.00000) RY (20) C 6 s( 3.75%)p16.01( 60.02%)d 9.66( 36.23%) 179. (0.00000) RY (21) C 6 s( 28.06%)p 0.91( 25.64%)d 1.65( 46.30%) 180. (0.00000) RY (22) C 6 s( 1.94%)p 4.30( 8.32%)d46.36( 89.75%) 181. (0.00127) RY ( 1) H 7 s( 98.93%)p 0.01( 1.07%) 0.0045 0.9946 -0.0004 -0.0502 -0.0409 -0.0804 182. (0.00010) RY ( 2) H 7 s( 0.11%)p99.99( 99.89%) -0.0016 -0.0121 0.0302 -0.6983 0.7111 -0.0753 183. (0.00006) RY ( 3) H 7 s( 24.37%)p 3.10( 75.63%) 184. (0.00004) RY ( 4) H 7 s( 31.04%)p 2.22( 68.96%) 185. (0.00001) RY ( 5) H 7 s( 45.62%)p 1.19( 54.38%) 186. (0.00088) RY ( 1) H 8 s( 97.68%)p 0.02( 2.32%) 0.0040 0.9883 0.0000 -0.1346 -0.0712 0.0042 187. (0.00011) RY ( 2) H 8 s( 1.43%)p68.89( 98.57%) 0.0021 0.0570 0.1051 0.7528 -0.6381 -0.1081 188. (0.00007) RY ( 3) H 8 s( 33.03%)p 2.03( 66.97%) 189. (0.00003) RY ( 4) H 8 s( 2.09%)p46.92( 97.91%) 190. (0.00001) RY ( 5) H 8 s( 65.84%)p 0.52( 34.16%) 191. (0.00118) RY ( 1) H 9 s( 99.07%)p 0.01( 0.93%) 0.0047 0.9953 0.0009 0.0633 -0.0290 0.0670 192. (0.00009) RY ( 2) H 9 s( 0.72%)p99.99( 99.28%) 193. (0.00007) RY ( 3) H 9 s( 30.64%)p 2.26( 69.36%) 194. (0.00004) RY ( 4) H 9 s( 8.50%)p10.77( 91.50%) 195. (0.00001) RY ( 5) H 9 s( 61.15%)p 0.64( 38.85%) 196. (0.00081) RY ( 1) H 10 s( 97.77%)p 0.02( 2.23%) 0.0041 0.9888 0.0015 0.1193 -0.0810 0.0394 197. (0.00011) RY ( 2) H 10 s( 57.99%)p 0.72( 42.01%) -0.0067 -0.0243 0.7611 0.1797 0.2572 0.5671 198. (0.00010) RY ( 3) H 10 s( 5.15%)p18.42( 94.85%) 199. (0.00003) RY ( 4) H 10 s( 2.16%)p45.39( 97.84%) 200. (0.00002) RY ( 5) H 10 s( 37.00%)p 1.70( 63.00%) 201. (0.00179) RY ( 1) H 11 s( 98.95%)p 0.01( 1.05%) 0.0055 0.9947 -0.0006 -0.0731 0.0177 -0.0696 202. (0.00014) RY ( 2) H 11 s( 2.35%)p41.50( 97.65%) 0.0047 0.0679 0.1375 0.9634 -0.1988 -0.0934 203. (0.00010) RY ( 3) H 11 s( 1.11%)p88.94( 98.89%) 204. (0.00004) RY ( 4) H 11 s( 27.06%)p 2.69( 72.94%) 205. (0.00002) RY ( 5) H 11 s( 70.62%)p 0.42( 29.38%) 206. (0.00255) RY ( 1) C 12 s( 0.46%)p99.99( 94.46%)d10.97( 5.08%) 0.0000 -0.0017 0.0674 -0.0082 0.0037 -0.0009 -0.1632 0.0142 -0.0135 0.0183 -0.9079 0.0044 -0.0022 -0.0054 0.3045 0.0048 0.0085 -0.1829 -0.0974 0.0155 0.0587 0.0234 -0.0252 -0.0316 -0.0058 0.0313 0.0306 207. (0.00173) RY ( 2) C 12 s( 3.30%)p26.38( 87.15%)d 2.89( 9.55%) 0.0000 -0.0084 0.1813 0.0027 0.0092 0.0009 -0.4730 0.0319 -0.0148 -0.0079 0.3466 0.0090 0.0050 -0.0185 0.7246 0.0132 0.0286 0.0731 0.0330 0.0235 0.1797 0.0228 0.0152 -0.0127 -0.0365 0.2274 0.0472 208. (0.00014) RY ( 3) C 12 s( 1.49%)p37.43( 55.66%)d28.82( 42.85%) 0.0000 -0.0108 0.0933 -0.0706 -0.0327 0.0008 -0.4204 -0.2498 0.3523 0.0003 -0.0269 -0.0558 -0.0002 -0.0055 -0.2705 -0.2772 0.1986 0.0696 -0.0186 0.5932 -0.2252 0.0589 -0.0098 0.0224 0.0537 0.0935 0.0709 209. (0.00011) RY ( 4) C 12 s( 43.22%)p 0.58( 25.13%)d 0.73( 31.65%) 0.0000 -0.0007 0.5759 0.3170 -0.0102 -0.0123 -0.1584 0.2200 -0.2535 0.0048 0.0368 -0.1069 -0.1202 -0.0003 -0.1603 0.2356 -0.0701 -0.3242 0.2511 0.1064 -0.2529 -0.0469 0.1107 -0.0996 0.1465 -0.0806 -0.1438 210. (0.00009) RY ( 5) C 12 s( 3.52%)p 4.21( 14.80%)d23.23( 81.68%) 211. (0.00006) RY ( 6) C 12 s( 1.18%)p44.59( 52.66%)d39.09( 46.16%) 212. (0.00004) RY ( 7) C 12 s( 32.61%)p 0.58( 18.82%)d 1.49( 48.57%) 213. (0.00002) RY ( 8) C 12 s( 1.64%)p 4.33( 7.10%)d55.69( 91.26%) 214. (0.00001) RY ( 9) C 12 s( 18.34%)p 2.30( 42.13%)d 2.15( 39.53%) 215. (0.00001) RY (10) C 12 s( 10.43%)p 4.08( 42.56%)d 4.51( 47.00%) 216. (0.00000) RY (11) C 12 s( 40.82%)p 0.68( 27.90%)d 0.77( 31.28%) 217. (0.00000) RY (12) C 12 s( 8.17%)p 5.70( 46.57%)d 5.54( 45.26%) 218. (0.00000) RY (13) C 12 s( 33.50%)p 1.00( 33.43%)d 0.99( 33.07%) 219. (0.00000) RY (14) C 12 s( 7.08%)p 6.24( 44.19%)d 6.88( 48.73%) 220. (0.00000) RY (15) C 12 s( 4.09%)p10.24( 41.89%)d13.20( 54.02%) 221. (0.00000) RY (16) C 12 s( 7.41%)p 6.89( 51.02%)d 5.61( 41.57%) 222. (0.00000) RY (17) C 12 s( 18.96%)p 2.33( 44.19%)d 1.94( 36.85%) 223. (0.00000) RY (18) C 12 s( 18.71%)p 0.94( 17.61%)d 3.40( 63.68%) 224. (0.00000) RY (19) C 12 s( 34.77%)p 0.97( 33.83%)d 0.90( 31.40%) 225. (0.00000) RY (20) C 12 s( 6.74%)p 7.50( 50.56%)d 6.34( 42.70%) 226. (0.00000) RY (21) C 12 s( 2.28%)p24.84( 56.62%)d18.03( 41.10%) 227. (0.00000) RY (22) C 12 s( 1.31%)p 9.25( 12.11%)d66.13( 86.58%) 228. (0.00064) RY ( 1) H 13 s( 97.57%)p 0.02( 2.43%) 0.0038 0.9878 -0.0011 0.1031 -0.1169 0.0067 229. (0.00009) RY ( 2) H 13 s( 52.59%)p 0.90( 47.41%) 230. (0.00006) RY ( 3) H 13 s( 10.37%)p 8.64( 89.63%) 231. (0.00003) RY ( 4) H 13 s( 15.38%)p 5.50( 84.62%) 232. (0.00001) RY ( 5) H 13 s( 24.14%)p 3.14( 75.86%) 233. (0.00059) RY ( 1) H 14 s( 96.79%)p 0.03( 3.21%) 0.0042 0.9838 0.0012 0.1383 0.1099 -0.0299 234. (0.00008) RY ( 2) H 14 s( 36.22%)p 1.76( 63.78%) 235. (0.00005) RY ( 3) H 14 s( 7.56%)p12.23( 92.44%) 236. (0.00002) RY ( 4) H 14 s( 16.48%)p 5.07( 83.52%) 237. (0.00001) RY ( 5) H 14 s( 42.99%)p 1.33( 57.01%) 238. (0.00089) RY ( 1) H 15 s( 98.41%)p 0.02( 1.59%) 0.0040 0.9920 0.0004 0.0767 -0.0033 0.1003 239. (0.00009) RY ( 2) H 15 s( 46.12%)p 1.17( 53.88%) 240. (0.00005) RY ( 3) H 15 s( 3.41%)p28.35( 96.59%) 241. (0.00004) RY ( 4) H 15 s( 25.69%)p 2.89( 74.31%) 242. (0.00001) RY ( 5) H 15 s( 26.43%)p 2.78( 73.57%) 243. (0.00079) RY ( 1) H 16 s( 96.43%)p 0.04( 3.57%) 0.0050 0.9820 0.0009 0.1604 0.0978 -0.0192 244. (0.00012) RY ( 2) H 16 s( 27.06%)p 2.70( 72.94%) -0.0088 -0.0396 0.5186 0.5680 -0.4502 0.4518 245. (0.00008) RY ( 3) H 16 s( 5.56%)p16.99( 94.44%) 246. (0.00004) RY ( 4) H 16 s( 6.90%)p13.50( 93.10%) 247. (0.00002) RY ( 5) H 16 s( 64.11%)p 0.56( 35.89%) 248. (0.00125) RY ( 1) H 17 s( 98.22%)p 0.02( 1.78%) 0.0044 0.9910 -0.0027 0.1283 0.0349 -0.0110 249. (0.00016) RY ( 2) H 17 s( 9.61%)p 9.40( 90.39%) 0.0060 0.0998 0.2935 -0.7865 0.2328 0.4807 250. (0.00008) RY ( 3) H 17 s( 0.67%)p99.99( 99.33%) 251. (0.00006) RY ( 4) H 17 s( 14.58%)p 5.86( 85.42%) 252. (0.00002) RY ( 5) H 17 s( 76.99%)p 0.30( 23.01%) 253. (0.00051) RY ( 1) H 18 s( 98.30%)p 0.02( 1.70%) -0.0014 0.9904 0.0462 0.0140 -0.1217 -0.0448 254. (0.00027) RY ( 2) H 18 s( 64.83%)p 0.54( 35.17%) -0.0199 -0.1104 0.7973 0.2523 -0.5239 -0.1163 255. (0.00008) RY ( 3) H 18 s( 0.14%)p99.99( 99.86%) 256. (0.00002) RY ( 4) H 18 s( 1.76%)p55.75( 98.24%) 257. (0.00001) RY ( 5) H 18 s( 35.08%)p 1.85( 64.92%) 258. (0.00097) RY ( 1) H 19 s( 97.71%)p 0.02( 2.29%) 0.0048 0.9885 0.0015 -0.1346 -0.0254 0.0641 259. (0.00015) RY ( 2) H 19 s( 8.96%)p10.16( 91.04%) -0.0006 -0.0573 0.2939 -0.4004 -0.8171 -0.2871 260. (0.00007) RY ( 3) H 19 s( 1.83%)p53.55( 98.17%) 261. (0.00005) RY ( 4) H 19 s( 5.88%)p16.00( 94.12%) 262. (0.00002) RY ( 5) H 19 s( 85.68%)p 0.17( 14.32%) 263. (0.00078) RY ( 1) H 20 s( 95.13%)p 0.05( 4.87%) 0.0061 0.9753 -0.0058 -0.2159 -0.0250 -0.0381 264. (0.00012) RY ( 2) H 20 s( 24.93%)p 3.01( 75.07%) -0.0071 0.0100 0.4992 0.0467 -0.7608 0.4120 265. (0.00008) RY ( 3) H 20 s( 14.03%)p 6.13( 85.97%) 266. (0.00004) RY ( 4) H 20 s( 0.03%)p99.99( 99.97%) 267. (0.00001) RY ( 5) H 20 s( 65.94%)p 0.52( 34.06%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 92.5 55.3 95.5 55.6 3.0 90.2 234.3 2.9 9. BD ( 1) C 1- C 6 100.7 297.3 101.5 296.2 1.3 79.0 118.4 1.2 10. BD ( 1) C 1- H 19 19.2 168.8 18.7 177.2 2.8 -- -- -- 11. BD ( 1) C 1- H 20 119.4 169.5 122.1 170.8 3.0 -- -- -- 12. BD ( 1) C 2- C 3 92.8 359.6 95.2 0.5 2.6 90.0 179.4 2.8 14. BD ( 1) C 3- C 4 101.6 297.2 102.7 297.1 1.2 -- -- -- 15. BD ( 1) C 3- H 16 123.5 68.1 126.4 67.1 3.0 -- -- -- 16. BD ( 1) C 3- H 17 23.7 55.6 23.6 49.1 2.6 -- -- -- 17. BD ( 1) C 4- C 5 66.3 235.7 65.9 236.9 1.1 -- -- -- 20. BD ( 1) C 5- C 6 107.6 180.3 107.2 181.9 1.7 71.7 358.5 1.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 30. BD*( 1) C 1- C 6 0.93 1.01 0.027 8. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 20 0.53 1.01 0.021 8. BD ( 1) C 1- C 2 36. BD*( 1) C 3- H 16 1.07 1.01 0.029 8. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 0.84 1.06 0.027 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 1.97 1.45 0.048 8. BD ( 1) C 1- C 2 95. RY ( 3) C 3 0.79 1.73 0.033 8. BD ( 1) C 1- C 2 159. RY ( 1) C 6 0.73 1.50 0.029 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 0.99 0.99 0.028 9. BD ( 1) C 1- C 6 31. BD*( 1) C 1- H 19 0.59 0.87 0.020 9. BD ( 1) C 1- C 6 32. BD*( 1) C 1- H 20 0.56 0.92 0.020 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 18 2.23 0.95 0.041 9. BD ( 1) C 1- C 6 43. BD*( 1) C 5- H 10 1.45 0.97 0.033 9. BD ( 1) C 1- C 6 71. RY ( 1) C 2 0.64 1.52 0.028 9. BD ( 1) C 1- C 6 137. RY ( 1) C 5 0.97 1.46 0.034 10. BD ( 1) C 1- H 19 28. LV ( 1) C 2 30.39 0.32 0.088 10. BD ( 1) C 1- H 19 31. BD*( 1) C 1- H 19 0.68 0.81 0.021 10. BD ( 1) C 1- H 19 33. BD*( 1) C 2- C 3 1.30 0.92 0.031 10. BD ( 1) C 1- H 19 44. BD*( 1) C 6- H 7 2.09 0.89 0.038 10. BD ( 1) C 1- H 19 45. BD*( 1) C 6- H 8 0.78 0.89 0.024 10. BD ( 1) C 1- H 19 159. RY ( 1) C 6 0.59 1.33 0.025 11. BD ( 1) C 1- H 20 28. LV ( 1) C 2 10.51 0.33 0.053 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 2.70 0.93 0.045 11. BD ( 1) C 1- H 20 41. BD*( 1) C 5- C 6 1.97 0.88 0.037 11. BD ( 1) C 1- H 20 44. BD*( 1) C 6- H 7 0.70 0.90 0.022 11. BD ( 1) C 1- H 20 71. RY ( 1) C 2 0.51 1.46 0.024 11. BD ( 1) C 1- H 20 160. RY ( 2) C 6 0.69 1.72 0.031 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 1.05 1.01 0.029 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.05 1.01 0.029 12. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 16 0.53 1.01 0.021 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- C 12 1.18 1.04 0.031 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 1.95 1.47 0.048 12. BD ( 1) C 2- C 3 115. RY ( 1) C 4 0.68 1.59 0.029 12. BD ( 1) C 2- C 3 116. RY ( 2) C 4 0.64 1.69 0.029 13. BD ( 1) C 2- H 18 30. BD*( 1) C 1- C 6 3.29 0.92 0.049 13. BD ( 1) C 2- H 18 32. BD*( 1) C 1- H 20 0.65 0.92 0.022 13. BD ( 1) C 2- H 18 35. BD*( 1) C 3- C 4 3.18 0.92 0.048 13. BD ( 1) C 2- H 18 36. BD*( 1) C 3- H 16 0.63 0.92 0.022 13. BD ( 1) C 2- H 18 49. RY ( 1) C 1 1.06 1.37 0.034 13. BD ( 1) C 2- H 18 93. RY ( 1) C 3 1.02 1.36 0.033 14. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 1.02 0.98 0.028 14. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 18 2.08 0.94 0.039 14. BD ( 1) C 3- C 4 36. BD*( 1) C 3- H 16 0.59 0.91 0.021 14. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 17 0.58 0.87 0.020 14. BD ( 1) C 3- C 4 43. BD*( 1) C 5- H 10 1.55 0.96 0.034 14. BD ( 1) C 3- C 4 46. BD*( 1) C 12- H 13 1.34 0.96 0.032 14. BD ( 1) C 3- C 4 71. RY ( 1) C 2 0.93 1.51 0.033 14. BD ( 1) C 3- C 4 137. RY ( 1) C 5 0.94 1.45 0.033 14. BD ( 1) C 3- C 4 207. RY ( 2) C 12 0.69 1.40 0.028 15. BD ( 1) C 3- H 16 28. LV ( 1) C 2 10.55 0.33 0.053 15. BD ( 1) C 3- H 16 29. BD*( 1) C 1- C 2 2.67 0.93 0.044 15. BD ( 1) C 3- H 16 38. BD*( 1) C 4- C 5 2.13 0.88 0.039 15. BD ( 1) C 3- H 16 39. BD*( 1) C 4- H 11 0.62 0.89 0.021 15. BD ( 1) C 3- H 16 116. RY ( 2) C 4 0.64 1.53 0.028 16. BD ( 1) C 3- H 17 28. LV ( 1) C 2 29.22 0.32 0.086 16. BD ( 1) C 3- H 17 29. BD*( 1) C 1- C 2 1.21 0.92 0.030 16. BD ( 1) C 3- H 17 37. BD*( 1) C 3- H 17 0.58 0.81 0.019 16. BD ( 1) C 3- H 17 39. BD*( 1) C 4- H 11 2.26 0.89 0.040 16. BD ( 1) C 3- H 17 115. RY ( 1) C 4 0.63 1.43 0.027 17. BD ( 1) C 4- C 5 36. BD*( 1) C 3- H 16 2.08 0.88 0.038 17. BD ( 1) C 4- C 5 40. BD*( 1) C 4- C 12 0.67 0.91 0.022 17. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 8 1.45 0.93 0.033 17. BD ( 1) C 4- C 5 47. BD*( 1) C 12- H 14 1.41 0.93 0.032 17. BD ( 1) C 4- C 5 93. RY ( 1) C 3 0.83 1.32 0.030 17. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.33 1.37 0.038 17. BD ( 1) C 4- C 5 206. RY ( 1) C 12 1.24 1.27 0.035 18. BD ( 1) C 4- H 11 37. BD*( 1) C 3- H 17 3.43 0.78 0.046 18. BD ( 1) C 4- H 11 42. BD*( 1) C 5- H 9 3.03 0.86 0.045 18. BD ( 1) C 4- H 11 48. BD*( 1) C 12- H 15 2.89 0.86 0.045 19. BD ( 1) C 4- C 12 33. BD*( 1) C 2- C 3 2.22 0.96 0.041 19. BD ( 1) C 4- C 12 35. BD*( 1) C 3- C 4 0.56 0.89 0.020 19. BD ( 1) C 4- C 12 38. BD*( 1) C 4- C 5 0.68 0.91 0.022 19. BD ( 1) C 4- C 12 41. BD*( 1) C 5- C 6 1.81 0.91 0.036 19. BD ( 1) C 4- C 12 94. RY ( 2) C 3 1.68 1.54 0.045 19. BD ( 1) C 4- C 12 138. RY ( 2) C 5 1.58 1.54 0.044 20. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 20 2.00 0.89 0.038 20. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 12 2.09 0.91 0.039 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.66 1.34 0.027 20. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.17 1.47 0.037 21. BD ( 1) C 5- H 9 39. BD*( 1) C 4- H 11 2.81 0.86 0.044 21. BD ( 1) C 5- H 9 44. BD*( 1) C 6- H 7 2.67 0.86 0.043 22. BD ( 1) C 5- H 10 30. BD*( 1) C 1- C 6 3.03 0.82 0.045 22. BD ( 1) C 5- H 10 35. BD*( 1) C 3- C 4 3.20 0.82 0.046 23. BD ( 1) C 6- H 7 31. BD*( 1) C 1- H 19 2.86 0.79 0.042 23. BD ( 1) C 6- H 7 32. BD*( 1) C 1- H 20 0.59 0.83 0.020 23. BD ( 1) C 6- H 7 42. BD*( 1) C 5- H 9 2.81 0.87 0.044 24. BD ( 1) C 6- H 8 29. BD*( 1) C 1- C 2 3.05 0.90 0.047 24. BD ( 1) C 6- H 8 31. BD*( 1) C 1- H 19 0.82 0.79 0.023 24. BD ( 1) C 6- H 8 38. BD*( 1) C 4- C 5 2.59 0.85 0.042 25. BD ( 1) C 12- H 13 35. BD*( 1) C 3- C 4 3.16 0.82 0.045 26. BD ( 1) C 12- H 14 38. BD*( 1) C 4- C 5 2.91 0.84 0.044 27. BD ( 1) C 12- H 15 39. BD*( 1) C 4- H 11 2.79 0.86 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22907 2. CR ( 1) C 2 1.99999 -10.31912 3. CR ( 1) C 3 1.99998 -10.22709 4. CR ( 1) C 4 1.99999 -10.20052 5. CR ( 1) C 5 1.99999 -10.18254 6. CR ( 1) C 6 1.99999 -10.19281 7. CR ( 1) C 12 1.99999 -10.16890 8. BD ( 1) C 1- C 2 1.98666 -0.66138 93(v),36(v),30(g),45(v) 95(v),159(v),32(g) 9. BD ( 1) C 1- C 6 1.98204 -0.56466 34(v),43(v),29(g),137(v) 71(v),31(g),32(g) 10. BD ( 1) C 1- H 19 1.85286 -0.49883 28(v),44(v),33(v),45(v) 31(g),159(v) 11. BD ( 1) C 1- H 20 1.92556 -0.50909 28(v),33(v),41(v),44(v) 160(v),71(v) 12. BD ( 1) C 2- C 3 1.98636 -0.66030 49(v),40(v),35(g),32(v) 115(v),116(v),36(g) 13. BD ( 1) C 2- H 18 1.98144 -0.56674 30(v),35(v),49(v),93(v) 32(v),36(v) 14. BD ( 1) C 3- C 4 1.97604 -0.55808 34(v),43(v),46(v),33(g) 137(v),71(v),207(v),36(g) 37(g) 15. BD ( 1) C 3- H 16 1.92667 -0.50751 28(v),29(v),38(v),116(v) 39(v) 16. BD ( 1) C 3- H 17 1.85799 -0.49877 28(v),39(v),29(v),115(v) 37(g) 17. BD ( 1) C 4- C 5 1.97767 -0.53293 36(v),45(v),47(v),159(v) 206(v),93(v),40(g) 18. BD ( 1) C 4- H 11 1.96475 -0.46853 37(v),42(v),48(v) 19. BD ( 1) C 4- C 12 1.98130 -0.53512 33(v),41(v),94(v),138(v) 38(g),35(g) 20. BD ( 1) C 5- C 6 1.98260 -0.53729 40(v),32(v),115(v),49(v) 21. BD ( 1) C 5- H 9 1.97834 -0.47111 39(v),44(v) 22. BD ( 1) C 5- H 10 1.97741 -0.46968 35(v),30(v) 23. BD ( 1) C 6- H 7 1.97477 -0.47681 31(v),42(v),32(v) 24. BD ( 1) C 6- H 8 1.97895 -0.47812 29(v),38(v),31(v) 25. BD ( 1) C 12- H 13 1.98765 -0.47029 35(v) 26. BD ( 1) C 12- H 14 1.98847 -0.47126 38(v) 27. BD ( 1) C 12- H 15 1.98833 -0.47161 39(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 2 0.39831 -0.17945 29. BD*( 1) C 1- C 2 0.01561 0.42058 30. BD*( 1) C 1- C 6 0.01641 0.35350 31. BD*( 1) C 1- H 19 0.01251 0.30948 32. BD*( 1) C 1- H 20 0.01302 0.35074 33. BD*( 1) C 2- C 3 0.01459 0.42266 34. BD*( 1) C 2- H 18 0.01308 0.38223 35. BD*( 1) C 3- C 4 0.02509 0.35072 36. BD*( 1) C 3- H 16 0.01330 0.35199 37. BD*( 1) C 3- H 17 0.01457 0.30937 38. BD*( 1) C 4- C 5 0.01961 0.37085 39. BD*( 1) C 4- H 11 0.02321 0.38631 40. BD*( 1) C 4- C 12 0.01038 0.37553 41. BD*( 1) C 5- C 6 0.01041 0.37375 42. BD*( 1) C 5- H 9 0.01643 0.38911 43. BD*( 1) C 5- H 10 0.01152 0.40273 44. BD*( 1) C 6- H 7 0.01380 0.38669 45. BD*( 1) C 6- H 8 0.00986 0.39548 46. BD*( 1) C 12- H 13 0.00511 0.40195 47. BD*( 1) C 12- H 14 0.00512 0.40064 48. BD*( 1) C 12- H 15 0.00829 0.39461 49. RY ( 1) C 1 0.00484 0.80708 50. RY ( 2) C 1 0.00158 0.98129 51. RY ( 3) C 1 0.00081 1.54714 52. RY ( 4) C 1 0.00056 1.35352 53. RY ( 5) C 1 0.00037 1.09907 54. RY ( 6) C 1 0.00018 4.24504 55. RY ( 7) C 1 0.00014 1.75617 56. RY ( 8) C 1 0.00005 2.04953 57. RY ( 9) C 1 0.00005 2.54033 58. RY (10) C 1 0.00002 1.84283 59. RY (11) C 1 0.00002 1.81018 60. RY (12) C 1 0.00001 1.83244 61. RY (13) C 1 0.00001 2.26470 62. RY (14) C 1 0.00000 2.15749 63. RY (15) C 1 0.00000 1.59463 64. RY (16) C 1 0.00000 7.24780 65. RY (17) C 1 0.00000 3.02750 66. RY (18) C 1 0.00000 5.45795 67. RY (19) C 1 0.00000 4.64785 68. RY (20) C 1 0.00000 6.30643 69. RY (21) C 1 0.00000 5.55116 70. RY (22) C 1 0.00000 3.21965 71. RY ( 1) C 2 0.00387 0.95339 72. RY ( 2) C 2 0.00115 1.06011 73. RY ( 3) C 2 0.00066 1.82109 74. RY ( 4) C 2 0.00044 2.35488 75. RY ( 5) C 2 0.00028 2.01549 76. RY ( 6) C 2 0.00026 1.89050 77. RY ( 7) C 2 0.00017 1.89810 78. RY ( 8) C 2 0.00007 1.81096 79. RY ( 9) C 2 0.00003 1.81124 80. RY (10) C 2 0.00002 1.91760 81. RY (11) C 2 0.00002 2.00304 82. RY (12) C 2 0.00001 2.86749 83. RY (13) C 2 0.00001 1.66110 84. RY (14) C 2 0.00000 2.67948 85. RY (15) C 2 0.00000 1.85459 86. RY (16) C 2 0.00000 3.37314 87. RY (17) C 2 0.00000 3.32637 88. RY (18) C 2 0.00000 5.64801 89. RY (19) C 2 0.00000 8.80989 90. RY (20) C 2 0.00000 3.29779 91. RY (21) C 2 0.00000 3.30982 92. RY (22) C 2 0.00000 4.10198 93. RY ( 1) C 3 0.00533 0.79175 94. RY ( 2) C 3 0.00250 1.00545 95. RY ( 3) C 3 0.00155 1.07008 96. RY ( 4) C 3 0.00067 1.55799 97. RY ( 5) C 3 0.00040 2.12565 98. RY ( 6) C 3 0.00023 3.41880 99. RY ( 7) C 3 0.00014 2.64321 100. RY ( 8) C 3 0.00010 1.87791 101. RY ( 9) C 3 0.00007 1.88900 102. RY (10) C 3 0.00005 2.97974 103. RY (11) C 3 0.00003 1.78294 104. RY (12) C 3 0.00002 1.63753 105. RY (13) C 3 0.00001 4.58610 106. RY (14) C 3 0.00000 3.61440 107. RY (15) C 3 0.00000 2.05537 108. RY (16) C 3 0.00000 6.08153 109. RY (17) C 3 0.00000 5.22900 110. RY (18) C 3 0.00000 3.13009 111. RY (19) C 3 0.00000 4.24235 112. RY (20) C 3 0.00000 2.65309 113. RY (21) C 3 0.00000 2.65822 114. RY (22) C 3 0.00000 4.22341 115. RY ( 1) C 4 0.00474 0.93257 116. RY ( 2) C 4 0.00247 1.02595 117. RY ( 3) C 4 0.00116 1.38189 118. RY ( 4) C 4 0.00069 1.88359 119. RY ( 5) C 4 0.00048 2.74785 120. RY ( 6) C 4 0.00035 2.19977 121. RY ( 7) C 4 0.00029 1.57332 122. RY ( 8) C 4 0.00024 2.09334 123. RY ( 9) C 4 0.00010 2.53398 124. RY (10) C 4 0.00006 2.23430 125. RY (11) C 4 0.00004 1.96563 126. RY (12) C 4 0.00002 1.99618 127. RY (13) C 4 0.00002 2.69966 128. RY (14) C 4 0.00001 3.17607 129. RY (15) C 4 0.00000 2.48084 130. RY (16) C 4 0.00000 2.61538 131. RY (17) C 4 0.00000 3.06148 132. RY (18) C 4 0.00000 3.00605 133. RY (19) C 4 0.00000 16.75284 134. RY (20) C 4 0.00000 2.38353 135. RY (21) C 4 0.00000 5.10557 136. RY (22) C 4 0.00000 2.22117 137. RY ( 1) C 5 0.00422 0.89515 138. RY ( 2) C 5 0.00265 1.00728 139. RY ( 3) C 5 0.00071 1.38407 140. RY ( 4) C 5 0.00033 1.87705 141. RY ( 5) C 5 0.00026 1.99897 142. RY ( 6) C 5 0.00024 2.03794 143. RY ( 7) C 5 0.00015 2.60531 144. RY ( 8) C 5 0.00007 1.85344 145. RY ( 9) C 5 0.00007 2.46075 146. RY (10) C 5 0.00004 1.81018 147. RY (11) C 5 0.00003 5.14790 148. RY (12) C 5 0.00003 1.84665 149. RY (13) C 5 0.00001 2.99379 150. RY (14) C 5 0.00001 3.38755 151. RY (15) C 5 0.00000 6.09170 152. RY (16) C 5 0.00000 7.02312 153. RY (17) C 5 0.00000 3.86227 154. RY (18) C 5 0.00000 2.08796 155. RY (19) C 5 0.00000 3.10066 156. RY (20) C 5 0.00000 1.83118 157. RY (21) C 5 0.00000 2.19829 158. RY (22) C 5 0.00000 4.82990 159. RY ( 1) C 6 0.00415 0.83427 160. RY ( 2) C 6 0.00167 1.20751 161. RY ( 3) C 6 0.00065 1.41080 162. RY ( 4) C 6 0.00031 1.56057 163. RY ( 5) C 6 0.00021 2.21192 164. RY ( 6) C 6 0.00019 2.14913 165. RY ( 7) C 6 0.00009 1.49973 166. RY ( 8) C 6 0.00007 1.61937 167. RY ( 9) C 6 0.00003 2.15772 168. RY (10) C 6 0.00002 2.53186 169. RY (11) C 6 0.00002 1.80978 170. RY (12) C 6 0.00001 1.72679 171. RY (13) C 6 0.00000 2.11651 172. RY (14) C 6 0.00000 2.68940 173. RY (15) C 6 0.00000 2.39562 174. RY (16) C 6 0.00000 3.46928 175. RY (17) C 6 0.00000 5.95782 176. RY (18) C 6 0.00000 15.54567 177. RY (19) C 6 0.00000 3.53028 178. RY (20) C 6 0.00000 2.07070 179. RY (21) C 6 0.00000 2.52260 180. RY (22) C 6 0.00000 3.10932 181. RY ( 1) H 7 0.00127 0.57652 182. RY ( 2) H 7 0.00010 2.01299 183. RY ( 3) H 7 0.00006 2.15615 184. RY ( 4) H 7 0.00004 2.60242 185. RY ( 5) H 7 0.00001 2.11886 186. RY ( 1) H 8 0.00088 0.49803 187. RY ( 2) H 8 0.00011 2.02301 188. RY ( 3) H 8 0.00007 2.24967 189. RY ( 4) H 8 0.00003 2.47613 190. RY ( 5) H 8 0.00001 2.22819 191. RY ( 1) H 9 0.00118 0.61167 192. RY ( 2) H 9 0.00009 2.03565 193. RY ( 3) H 9 0.00007 2.08777 194. RY ( 4) H 9 0.00004 2.67882 195. RY ( 5) H 9 0.00001 2.14657 196. RY ( 1) H 10 0.00081 0.57816 197. RY ( 2) H 10 0.00011 2.34847 198. RY ( 3) H 10 0.00010 2.06169 199. RY ( 4) H 10 0.00003 2.45993 200. RY ( 5) H 10 0.00002 2.11505 201. RY ( 1) H 11 0.00179 0.56399 202. RY ( 2) H 11 0.00014 2.08509 203. RY ( 3) H 11 0.00010 2.03440 204. RY ( 4) H 11 0.00004 2.80113 205. RY ( 5) H 11 0.00002 2.14565 206. RY ( 1) C 12 0.00255 0.73267 207. RY ( 2) C 12 0.00173 0.83801 208. RY ( 3) C 12 0.00014 2.09342 209. RY ( 4) C 12 0.00011 1.49090 210. RY ( 5) C 12 0.00009 1.48257 211. RY ( 6) C 12 0.00006 1.03944 212. RY ( 7) C 12 0.00004 1.36734 213. RY ( 8) C 12 0.00002 1.27092 214. RY ( 9) C 12 0.00001 1.57799 215. RY (10) C 12 0.00001 1.64781 216. RY (11) C 12 0.00000 5.53148 217. RY (12) C 12 0.00000 4.71213 218. RY (13) C 12 0.00000 2.53406 219. RY (14) C 12 0.00000 2.81746 220. RY (15) C 12 0.00000 3.77174 221. RY (16) C 12 0.00000 1.88098 222. RY (17) C 12 0.00000 2.90952 223. RY (18) C 12 0.00000 5.22367 224. RY (19) C 12 0.00000 10.41454 225. RY (20) C 12 0.00000 2.61297 226. RY (21) C 12 0.00000 2.89901 227. RY (22) C 12 0.00000 3.08554 228. RY ( 1) H 13 0.00064 0.54652 229. RY ( 2) H 13 0.00009 2.18924 230. RY ( 3) H 13 0.00006 2.09424 231. RY ( 4) H 13 0.00003 2.23562 232. RY ( 5) H 13 0.00001 2.18589 233. RY ( 1) H 14 0.00059 0.51661 234. RY ( 2) H 14 0.00008 2.09512 235. RY ( 3) H 14 0.00005 2.00437 236. RY ( 4) H 14 0.00002 2.50408 237. RY ( 5) H 14 0.00001 2.12351 238. RY ( 1) H 15 0.00089 0.58735 239. RY ( 2) H 15 0.00009 2.12366 240. RY ( 3) H 15 0.00005 1.96543 241. RY ( 4) H 15 0.00004 2.39305 242. RY ( 5) H 15 0.00001 2.18035 243. RY ( 1) H 16 0.00079 0.70623 244. RY ( 2) H 16 0.00012 2.26300 245. RY ( 3) H 16 0.00008 2.35922 246. RY ( 4) H 16 0.00004 2.01409 247. RY ( 5) H 16 0.00002 2.03263 248. RY ( 1) H 17 0.00125 0.84179 249. RY ( 2) H 17 0.00016 2.03492 250. RY ( 3) H 17 0.00008 2.14152 251. RY ( 4) H 17 0.00006 2.32672 252. RY ( 5) H 17 0.00002 1.96376 253. RY ( 1) H 18 0.00051 0.90531 254. RY ( 2) H 18 0.00027 2.36927 255. RY ( 3) H 18 0.00008 2.02556 256. RY ( 4) H 18 0.00002 1.77866 257. RY ( 5) H 18 0.00001 2.01972 258. RY ( 1) H 19 0.00097 0.80992 259. RY ( 2) H 19 0.00015 1.95022 260. RY ( 3) H 19 0.00007 1.99341 261. RY ( 4) H 19 0.00005 2.49185 262. RY ( 5) H 19 0.00002 1.96142 263. RY ( 1) H 20 0.00078 0.63908 264. RY ( 2) H 20 0.00012 2.21770 265. RY ( 3) H 20 0.00008 2.38495 266. RY ( 4) H 20 0.00004 1.99907 267. RY ( 5) H 20 0.00001 2.04816 ------------------------------- Total Lewis 53.25576 ( 98.6218%) Valence non-Lewis 0.67020 ( 1.2411%) Rydberg non-Lewis 0.07404 ( 0.1371%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 6 initial TOPO matrices: NLS = 1; NBI = 5; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/6 0.05274606 4 6 0 45 0 1.025 1.000 2 31/45 0.04754747 34 45 -6 169 0 0.327 0.132 3 42/206 0.04712025 42 169 -8 0 0 0.026 0.012 QPNRT(42/206): D(0)=0.05283152; D(w)=0.04712025; dbmax=0.026; dbrms=0.012 Timing(sec): search=22.96; Gram matrix=2.59; minimize=0.05; other=0.29 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 1 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. C 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 15.63 2 12.31 C 1- C 2, ( C 1- H 19) 3 10.31 C 2- C 3, ( C 3- H 17) 4 7.56 C 2- C 3, ( C 3- H 16) 5 5.88 C 1- C 2, ( C 1- H 20) 6 2.86 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3- C 4, ( C 4- C 12), C 2 7 2.61 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 16), ( C 6- H 8), C 2 8 2.48 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 7 9 2.24 ( C 4- H 11), C 4- C 12, ( C 12- H 15), H 11 10 2.22 C 1- C 2, ( C 1- H 19), ( C 3- H 17), H 19 11 2.18 ( C 1- H 19), C 2- C 3, ( C 3- H 17), H 17 12 2.05 C 4- C 5, ( C 4- C 12), ( C 5- C 6), C 12 13 2.04 C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- H 17), C 4 14 2.01 C 1- C 6, ( C 1- H 19), ( C 6- H 7), C 2 15 1.95 C 3- C 4, ( C 3- H 17), ( C 4- H 11), C 2 16 1.95 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 17 1.82 ( C 4- C 5), C 4- C 12, ( C 12- H 14), C 5 18 1.80 ( C 1- C 2), C 2- C 3, ( C 3- H 16), H 16 19 1.73 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 9 20 1.58 C 1- C 6, ( C 1- H 20), ( C 6- H 7), C 2 21 1.44 ( C 4- H 11), C 4- C 12, ( C 12- H 15), H 15 22 1.43 C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 12, ( C 12- H 13), H 13 23 1.39 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 19), ( C 2- H 18), C 6 24 1.33 C 1- C 2, ( C 1- C 6), ( C 1- H 19), C 5- C 6, ( C 5- H 10), H 10 25 1.25 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 19), ( C 2- H 18), H 18 26 1.12 ( C 4- C 5), C 4- C 12, ( C 12- H 14), H 14 27 1.00 C 4- C 5, ( C 4- H 11), ( C 5- H 9), H 11 28 0.92 C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 5, ( C 5- H 10), C 3 29 0.84 C 1- C 2, ( C 1- H 20), ( C 3- H 16), H 20 30 0.84 C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 12, ( C 12- H 13), C 3 31 0.71 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 32 0.69 C 4- C 5, ( C 4- C 12), ( C 5- C 6), C 6 33 0.67 ( C 4- C 5), C 5- C 6, ( C 6- H 8), H 8 34 0.59 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 9 35 0.54 C 1- C 2, ( C 1- C 6), ( C 1- H 19), C 5- C 6, ( C 5- H 10), C 1 36 0.50 ( C 1- H 20), C 2- C 3, ( C 3- H 16), H 16 37 0.48 C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 5, ( C 5- H 10), H 10 38 0.35 C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- H 17), H 18 39 0.34 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 20), ( C 2- H 18), C 6 40 0.20 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 20), ( C 2- H 18), H 18 41 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) others 0.08 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0054 1.2975 0.0000 0.0000 0.0000 1.0126 0.0000 0.0000 0.0000 c --- 1.0442 0.0000 0.0000 0.0000 0.9362 0.0000 0.0000 0.0000 i --- 0.2533 0.0000 0.0000 0.0000 0.0764 0.0000 0.0000 0.0000 2. C t 1.2975 0.1101 1.2885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0442 --- 1.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2533 --- 0.2531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2885 0.0175 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0355 --- 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2531 --- 0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9858 0.0283 1.0264 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9375 --- 0.9881 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0484 --- 0.0383 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0264 0.0182 1.0348 0.0000 0.0000 0.9420 c 0.0000 0.0000 0.0000 0.9881 --- 0.9979 0.0000 0.0000 0.7450 i 0.0000 0.0000 0.0000 0.0383 --- 0.0369 0.0000 0.0000 0.1970 6. C t 1.0126 0.0000 0.0000 0.0000 1.0348 0.0241 0.9335 0.9600 0.0000 c 0.9362 0.0000 0.0000 0.0000 0.9979 --- 0.7293 0.7427 0.0000 i 0.0764 0.0000 0.0000 0.0000 0.0369 --- 0.2042 0.2173 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9335 0.0248 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7293 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2042 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9600 0.0000 0.0067 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7427 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2173 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9420 0.0000 0.0000 0.0000 0.0232 c 0.0000 0.0000 0.0000 0.0000 0.7450 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.1970 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9674 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7517 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2157 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7163 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 1.0329 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0781 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.8661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.7729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.8587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9436 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7203 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2233 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8661 0.7729 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6196 0.5479 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2465 0.2250 0.0000 4. C t 0.0000 0.9163 1.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7163 0.9549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2000 0.0781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0205 0.9773 0.9706 0.9632 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7693 0.7666 0.7656 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2081 0.2040 0.1975 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9773 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7693 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2081 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9706 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7666 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2040 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9632 0.0000 0.0000 0.0144 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7656 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1975 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.7677 0.8587 c 0.5439 0.6142 i 0.2238 0.2444 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0222 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0279 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9365 3.1385 0.7980 7.8838 2. C 3.5297 2.8000 0.7297 7.2796 3. C 3.9134 3.1405 0.7729 7.8618 4. C 3.9615 3.5967 0.3648 7.9795 5. C 3.9706 3.4827 0.4879 7.9776 6. C 3.9409 3.4061 0.5348 7.9301 7. H 0.9335 0.7293 0.2042 1.9166 8. H 0.9600 0.7427 0.2173 1.9336 9. H 0.9420 0.7450 0.1970 1.9304 10. H 0.9674 0.7517 0.2157 1.9709 11. H 0.9163 0.7163 0.2000 1.8976 12. C 3.9440 3.2563 0.6877 7.9291 13. H 0.9773 0.7693 0.2081 1.9832 14. H 0.9706 0.7666 0.2040 1.9636 15. H 0.9632 0.7656 0.1975 1.9551 16. H 0.8661 0.6196 0.2465 1.7782 17. H 0.7729 0.5479 0.2250 1.5894 18. H 0.9436 0.7203 0.2233 1.9232 19. H 0.7677 0.5439 0.2238 1.5798 20. H 0.8587 0.6142 0.2444 1.7731 $NRTSTR STR ! Wgt=15.63%; rhoNL=0.74424; D(0)=0.05283 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=12.31%; rhoNL=1.23028; D(0)=0.06791 BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=10.31%; rhoNL=1.23712; D(0)=0.06810 BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=7.56%; rhoNL=1.34151; D(0)=0.07091 BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=5.88%; rhoNL=1.33858; D(0)=0.07083 BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.86%; rhoNL=3.37386; D(0)=0.11243 LONE 2 1 END BOND D 1 2 S 1 6 S 1 19 S 2 18 D 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.61%; rhoNL=3.22800; D(0)=0.10997 LONE 2 1 END BOND D 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.48%; rhoNL=2.59949; D(0)=0.09869 LONE 7 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 D 5 6 S 5 10 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.24%; rhoNL=2.59801; D(0)=0.09866 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 D 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 END END STR ! Wgt=2.22%; rhoNL=2.42080; D(0)=0.09524 LONE 19 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.18%; rhoNL=2.41883; D(0)=0.09520 LONE 17 1 END BOND S 1 2 S 1 6 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.05%; rhoNL=2.65528; D(0)=0.09974 LONE 12 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 D 4 5 S 4 11 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.04%; rhoNL=3.10564; D(0)=0.10787 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 T 2 3 S 3 16 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.01%; rhoNL=2.85192; D(0)=0.10337 LONE 2 1 END BOND S 1 2 D 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.95%; rhoNL=2.84343; D(0)=0.10321 LONE 2 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 D 3 4 S 3 16 S 4 5 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.95%; rhoNL=2.61351; D(0)=0.09896 LONE 20 1 END BOND D 1 2 S 1 6 S 1 19 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.82%; rhoNL=2.48815; D(0)=0.09655 LONE 5 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 11 D 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 15 END END STR ! Wgt=1.80%; rhoNL=2.61628; D(0)=0.09901 LONE 16 1 END BOND S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.73%; rhoNL=2.57502; D(0)=0.09822 LONE 9 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 D 4 5 S 4 12 S 5 6 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.58%; rhoNL=2.95388; D(0)=0.10520 LONE 2 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.44%; rhoNL=2.58485; D(0)=0.09841 LONE 15 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 D 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 END END STR ! Wgt=1.43%; rhoNL=3.16654; D(0)=0.10892 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 16 S 4 5 S 4 11 D 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 14 S 12 15 END END STR ! Wgt=1.39%; rhoNL=3.11343; D(0)=0.10800 LONE 6 1 END BOND T 1 2 S 1 20 S 2 3 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.33%; rhoNL=3.16216; D(0)=0.10884 LONE 10 1 END BOND D 1 2 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 D 5 6 S 5 9 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.25%; rhoNL=3.29273; D(0)=0.11107 LONE 18 1 END BOND T 1 2 S 1 20 S 2 3 S 3 4 S 3 16 S 3 17 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.12%; rhoNL=2.67648; D(0)=0.10014 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 11 D 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 15 END END STR ! Wgt=1.00%; rhoNL=2.58518; D(0)=0.09842 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 D 4 5 S 4 12 S 5 6 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END $END NBO analysis completed in 28.05 CPU seconds (28 wall seconds) Maximum scratch memory used by NBO was 54681415 words (417.19 MB) Maximum scratch memory used by G16NBO was 117232 words (0.89 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557327/Gau-6870.EUF" Read unf file /scratch/webmo-13362/557327/Gau-6870.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) R 3-methylcyclohexylium NAtoms= 20 NBasis= 267 NBsUse= 267 ICharg= 1 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -274.436523031 dipole= -1.657005238218 1.607676859766 0.191971386546 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29-Ja n-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=( PCM,Solvent=Water) Geom=Connectivity\\C7H13(+1) R 3-methylcyclohexyliu m\\1,1\C\C,1,1.43584842\C,2,1.437340929,1,124.3639975\C,3,1.53462871,2 ,117.5737274,1,12.69525617,0\C,4,1.535057311,3,110.3435696,2,-33.84080 884,0\C,1,1.528439896,2,116.9532446,3,-11.70477005,0\H,6,1.092978738,1 ,108.3875938,2,-88.80824016,0\H,6,1.090214498,1,109.0628256,2,155.3317 032,0\H,5,1.096168026,6,109.8953166,1,66.59053673,0\H,5,1.091651646,6, 109.5119483,1,-176.6145294,0\H,4,1.095104643,3,106.6496005,2,83.133824 79,0\C,4,1.528727275,3,110.8060398,2,-159.257578,0\H,12,1.091476161,4, 110.4256448,3,-176.261046,0\H,12,1.0924633,4,111.3466425,3,-56.3631418 2,0\H,12,1.093706686,4,110.9613342,3,64.01016909,0\H,3,1.099140582,2,1 09.4084972,1,146.4627275,0\H,3,1.117929029,2,100.370758,1,-108.6852006 ,0\H,2,1.088318571,1,117.7256976,6,173.4534154,0\H,1,1.11740445,2,99.8 5988464,3,109.4875035,0\H,1,1.098531523,2,109.6122496,3,-145.892708,0\ \Version=ES64L-G16RevC.01\State=1-A\HF=-274.436523\RMSD=7.773e-09\Dipo le=-2.2824128,-0.1415811,0.3710674\Quadrupole=4.4747002,-4.3856106,-0. 0890896,0.7573322,-0.0353629,-0.0392087\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 16 minutes 2.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 23.4 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:29:21 2021.