Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557457/Gau-21928.inp" -scrdir="/scratch/webmo-13362/557457/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21929. 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 31-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #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) 4-methylcyclohexylium Cs ---------------------------------- 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 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 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 1.52873 B2 1.53505 B3 1.46096 B4 1.46096 B5 1.52873 B6 1.09328 B7 1.09036 B8 1.09261 B9 1.11135 B10 1.45796 B11 1.08933 B12 1.10617 B13 1.08933 B14 1.11135 B15 1.09261 B16 1.09328 B17 1.09036 B18 1.09498 B19 1.09162 A1 111.93199 A2 116.7559 A3 120.5202 A4 110.94605 A5 109.96855 A6 111.06734 A7 110.49884 A8 100.413 A9 119.71266 A10 113.21337 A11 103.45228 A12 113.21337 A13 109.7934 A14 114.02017 A15 109.96855 A16 111.06734 A17 109.83645 A18 109.67125 D1 40.38934 D2 -26.38506 D3 -54.96929 D4 -65.48179 D5 176.44684 D6 158.85272 D7 -92.18508 D8 156.3071 D9 153.71941 D10 -91.33511 D11 23.61037 D12 -72.97463 D13 171.23651 D14 65.48179 D15 -176.44684 D16 66.65536 D17 -176.27611 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 1.528727 3 6 0 1.423953 0.000000 2.102076 4 6 0 2.405186 0.845314 1.426030 5 6 0 2.249385 1.177495 0.011889 6 6 0 0.819525 1.169068 -0.546503 7 1 0 0.341642 2.116061 -0.281736 8 1 0 0.872885 1.135335 -1.635030 9 1 0 2.817827 2.077439 -0.234631 10 1 0 2.839782 0.358716 -0.453006 11 6 0 3.579342 1.312738 2.153034 12 1 0 4.429703 1.523042 1.505503 13 1 0 3.253452 2.283567 2.571248 14 1 0 3.839037 0.680444 3.001209 15 1 0 1.887409 -0.999862 1.958625 16 1 0 1.468117 0.152050 3.183153 17 1 0 -0.520768 0.885817 1.902088 18 1 0 -0.531290 -0.867748 1.920672 19 1 0 0.408153 -0.945692 -0.371567 20 1 0 -1.025747 0.066762 -0.367466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528727 0.000000 3 C 2.538970 1.535048 0.000000 4 C 2.921136 2.551474 1.460963 0.000000 5 C 2.538970 2.957537 2.537068 1.460963 0.000000 6 C 1.528727 2.518912 2.957537 2.551474 1.535048 7 H 2.161900 2.805746 3.366255 2.964705 2.146301 8 H 2.173531 3.472790 3.944442 3.435425 2.146828 9 H 3.508697 3.919864 3.423278 2.108601 1.092611 10 H 2.897974 3.481422 2.943075 1.989077 1.111348 11 C 4.378416 3.863254 2.524198 1.457965 2.524198 12 H 4.920210 4.684279 3.422001 2.136423 2.665347 13 H 4.734019 4.109316 2.963421 2.024759 2.963421 14 H 4.920210 4.167663 2.665347 2.136423 3.422001 15 H 2.897974 2.178727 1.111348 1.989077 2.943075 16 H 3.508697 2.217118 1.092611 2.108601 3.423278 17 H 2.161900 1.093284 2.146301 2.964705 3.366255 18 H 2.173531 1.090356 2.146828 3.435425 3.944442 19 H 1.094982 2.161490 2.836388 3.229117 2.836388 20 H 1.091625 2.156887 3.479098 3.948933 3.479098 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.090356 1.753696 0.000000 9 H 2.217118 2.476935 2.575165 0.000000 10 H 2.178727 3.059134 2.422602 1.732679 0.000000 11 C 3.863254 4.129908 4.658949 2.620232 2.872028 12 H 4.167663 4.500905 4.760695 2.435891 2.778356 13 H 4.109316 4.079977 4.967726 2.846965 3.608640 14 H 4.684279 5.007045 5.522653 3.669485 3.610211 15 H 3.481422 4.137341 4.301474 3.891764 2.927236 16 H 3.919864 4.139051 4.953386 4.148504 3.891764 17 H 2.805746 2.650724 3.809951 4.139051 4.137341 18 H 3.472790 3.809951 4.315908 4.953386 4.301474 19 H 2.161490 3.063793 2.478505 3.868410 2.760603 20 H 2.156887 2.465103 2.520589 4.339761 3.877482 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.106172 1.760050 0.000000 14 H 1.089329 1.815488 1.760050 0.000000 15 H 2.872028 3.610211 3.608640 2.778356 0.000000 16 H 2.620232 3.669485 2.846965 2.435891 1.732679 17 H 4.129908 5.007045 4.079977 4.500905 3.059134 18 H 4.658949 5.522653 4.967726 4.760695 2.422602 19 H 4.640103 5.078475 5.213827 5.078475 2.760603 20 H 5.395574 5.949008 5.644626 5.949008 3.877482 16 17 18 19 20 16 H 0.000000 17 H 2.476935 0.000000 18 H 2.575165 1.753696 0.000000 19 H 3.868410 3.063793 2.478505 0.000000 20 H 4.339761 2.465103 2.520589 1.755320 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723117 -1.757200 -0.000000 2 6 0 0.064947 -1.193650 1.259456 3 6 0 0.064947 0.341371 1.268534 4 6 0 -0.222646 1.006596 0.000000 5 6 0 0.064947 0.341371 -1.268534 6 6 0 0.064947 -1.193650 -1.259456 7 1 0 -0.970705 -1.537672 -1.325362 8 1 0 0.572726 -1.545415 -2.157954 9 1 0 -0.527520 0.781370 -2.074252 10 1 0 1.092697 0.716559 -1.463618 11 6 0 -0.746132 2.367340 0.000000 12 1 0 -0.506216 2.919680 -0.907744 13 1 0 -1.842613 2.221238 0.000000 14 1 0 -0.506216 2.919680 0.907744 15 1 0 1.092697 0.716559 1.463618 16 1 0 -0.527520 0.781370 2.074252 17 1 0 -0.970705 -1.537672 1.325362 18 1 0 0.572726 -1.545415 2.157954 19 1 0 1.791510 -1.517364 -0.000000 20 1 0 0.644372 -2.845981 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3008775 2.2480426 1.6001186 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 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 317.8738845833 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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 0.723117 -1.757200 -0.000000 2 C 2 1.9255 1.100 0.064947 -1.193650 1.259456 3 C 3 1.9255 1.100 0.064947 0.341371 1.268534 4 C 4 1.9255 1.100 -0.222646 1.006596 0.000000 5 C 5 1.9255 1.100 0.064947 0.341371 -1.268534 6 C 6 1.9255 1.100 0.064947 -1.193650 -1.259456 7 H 7 1.4430 1.100 -0.970705 -1.537672 -1.325362 8 H 8 1.4430 1.100 0.572726 -1.545415 -2.157954 9 H 9 1.4430 1.100 -0.527520 0.781370 -2.074252 10 H 10 1.4430 1.100 1.092697 0.716559 -1.463618 11 C 11 1.9255 1.100 -0.746132 2.367340 0.000000 12 H 12 1.4430 1.100 -0.506216 2.919680 -0.907744 13 H 13 1.4430 1.100 -1.842613 2.221238 0.000000 14 H 14 1.4430 1.100 -0.506216 2.919680 0.907744 15 H 15 1.4430 1.100 1.092697 0.716559 1.463618 16 H 16 1.4430 1.100 -0.527520 0.781370 2.074252 17 H 17 1.4430 1.100 -0.970705 -1.537672 1.325362 18 H 18 1.4430 1.100 0.572726 -1.545415 2.157954 19 H 19 1.4430 1.100 1.791510 -1.517364 -0.000000 20 H 20 1.4430 1.100 0.644372 -2.845981 -0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.87D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 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. Initial guess 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 of the initial guess is 1-A'. 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1405 194. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1247 1216. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.456596745 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0051 ********************************************************************** 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 -- -10.31813 -10.22046 -10.22044 -10.21451 -10.19089 Alpha occ. eigenvalues -- -10.19089 -10.18155 -0.91006 -0.81824 -0.79605 Alpha occ. eigenvalues -- -0.73830 -0.66986 -0.62547 -0.56539 -0.52379 Alpha occ. eigenvalues -- -0.49563 -0.49220 -0.47102 -0.46793 -0.43531 Alpha occ. eigenvalues -- -0.43127 -0.42743 -0.40968 -0.37783 -0.35200 Alpha occ. eigenvalues -- -0.34931 -0.34823 Alpha virt. eigenvalues -- -0.14288 -0.00491 0.01401 0.02047 0.02265 Alpha virt. eigenvalues -- 0.03871 0.04295 0.04437 0.05465 0.05562 Alpha virt. eigenvalues -- 0.06460 0.07430 0.07926 0.09126 0.09150 Alpha virt. eigenvalues -- 0.09753 0.09786 0.11272 0.12452 0.12953 Alpha virt. eigenvalues -- 0.13121 0.13991 0.14563 0.15773 0.16229 Alpha virt. eigenvalues -- 0.16460 0.16541 0.17339 0.17616 0.18153 Alpha virt. eigenvalues -- 0.19766 0.20278 0.21013 0.21140 0.22081 Alpha virt. eigenvalues -- 0.22412 0.22979 0.23211 0.23964 0.24620 Alpha virt. eigenvalues -- 0.25425 0.25751 0.26878 0.27029 0.29991 Alpha virt. eigenvalues -- 0.30130 0.30200 0.31367 0.32345 0.36961 Alpha virt. eigenvalues -- 0.39578 0.41675 0.42279 0.42336 0.45346 Alpha virt. eigenvalues -- 0.45685 0.47162 0.48679 0.48842 0.49373 Alpha virt. eigenvalues -- 0.51463 0.52068 0.53817 0.54063 0.55440 Alpha virt. eigenvalues -- 0.55866 0.57870 0.58927 0.60032 0.60187 Alpha virt. eigenvalues -- 0.63493 0.63514 0.64173 0.64456 0.64563 Alpha virt. eigenvalues -- 0.65334 0.65409 0.66130 0.69895 0.70759 Alpha virt. eigenvalues -- 0.71352 0.72072 0.72367 0.72611 0.76890 Alpha virt. eigenvalues -- 0.76922 0.80008 0.83365 0.84325 0.86599 Alpha virt. eigenvalues -- 0.87975 0.89513 0.89552 0.92918 0.95237 Alpha virt. eigenvalues -- 0.99216 1.00179 1.00701 1.05167 1.05389 Alpha virt. eigenvalues -- 1.07895 1.11466 1.14258 1.14385 1.18200 Alpha virt. eigenvalues -- 1.21505 1.22772 1.23088 1.24691 1.25926 Alpha virt. eigenvalues -- 1.26381 1.27211 1.30156 1.30475 1.34292 Alpha virt. eigenvalues -- 1.35089 1.37483 1.37858 1.38703 1.40748 Alpha virt. eigenvalues -- 1.43716 1.48069 1.49750 1.49954 1.59124 Alpha virt. eigenvalues -- 1.59709 1.68826 1.74480 1.74559 1.76373 Alpha virt. eigenvalues -- 1.76568 1.81124 1.81597 1.84137 1.88143 Alpha virt. eigenvalues -- 1.89997 1.92084 1.96883 1.98541 2.04053 Alpha virt. eigenvalues -- 2.07875 2.13008 2.15275 2.15871 2.17108 Alpha virt. eigenvalues -- 2.17447 2.19843 2.19957 2.24623 2.25230 Alpha virt. eigenvalues -- 2.30652 2.30930 2.32185 2.32191 2.33458 Alpha virt. eigenvalues -- 2.35344 2.37341 2.43764 2.44268 2.47705 Alpha virt. eigenvalues -- 2.50314 2.54806 2.55957 2.56839 2.63197 Alpha virt. eigenvalues -- 2.66864 2.69816 2.71417 2.71457 2.76527 Alpha virt. eigenvalues -- 2.78681 2.78775 2.80971 2.81249 2.84588 Alpha virt. eigenvalues -- 2.85210 2.85340 2.88215 2.95377 3.01741 Alpha virt. eigenvalues -- 3.03783 3.12338 3.14314 3.16717 3.21196 Alpha virt. eigenvalues -- 3.23382 3.26163 3.26965 3.28292 3.31277 Alpha virt. eigenvalues -- 3.33997 3.36751 3.40996 3.43376 3.45862 Alpha virt. eigenvalues -- 3.46239 3.49044 3.49067 3.50360 3.51073 Alpha virt. eigenvalues -- 3.55952 3.56457 3.57261 3.57916 3.60991 Alpha virt. eigenvalues -- 3.62354 3.63885 3.65348 3.65967 3.69248 Alpha virt. eigenvalues -- 3.70672 3.71011 3.71761 3.74476 3.79239 Alpha virt. eigenvalues -- 3.83201 3.87636 3.98416 4.04666 4.06537 Alpha virt. eigenvalues -- 4.16846 4.17937 4.19671 4.22992 4.24067 Alpha virt. eigenvalues -- 4.26385 4.29252 4.38142 4.44441 4.52458 Alpha virt. eigenvalues -- 4.52757 4.69803 4.72323 23.68897 23.84062 Alpha virt. eigenvalues -- 23.91077 23.93737 24.04061 24.06697 24.10514 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.31813 -10.22046 -10.22044 -10.21451 -10.19089 1 1 C 1S 0.00001 0.00000 -0.00004 0.00005 0.00000 2 2S -0.00001 0.00000 -0.00002 0.00001 0.00000 3 2PX -0.00010 0.00000 0.00001 -0.00002 0.00000 4 2PY -0.00001 0.00000 0.00017 -0.00003 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00047 6 3S 0.00020 0.00000 -0.00042 0.00050 0.00000 7 3PX 0.00032 0.00000 -0.00006 0.00000 0.00000 8 3PY 0.00008 0.00000 -0.00116 0.00026 0.00000 9 3PZ 0.00000 -0.00033 0.00000 0.00000 -0.00033 10 4S 0.00016 0.00000 0.00210 -0.00176 0.00000 11 4PX 0.00033 0.00000 -0.00033 -0.00044 0.00000 12 4PY -0.00150 0.00000 0.00120 -0.00124 0.00000 13 4PZ 0.00000 -0.00112 0.00000 0.00000 0.00119 14 5S 0.01722 0.00000 -0.00251 -0.00030 0.00000 15 5PX -0.00237 0.00000 -0.00014 0.00023 0.00000 16 5PY 0.00265 0.00000 -0.00023 0.00054 0.00000 17 5PZ 0.00000 -0.00055 0.00000 0.00000 0.00048 18 6D 0 -0.00002 0.00000 0.00010 0.00004 0.00000 19 6D+1 0.00000 0.00006 0.00000 0.00000 -0.00007 20 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00009 21 6D+2 0.00001 0.00000 0.00015 -0.00003 0.00000 22 6D-2 -0.00004 0.00000 0.00001 -0.00001 0.00000 23 7D 0 0.00056 0.00000 -0.00109 -0.00005 0.00000 24 7D+1 0.00000 -0.00017 0.00000 0.00000 0.00112 25 7D-1 0.00000 -0.00043 0.00000 0.00000 -0.00091 26 7D+2 -0.00048 0.00000 -0.00192 0.00006 0.00000 27 7D-2 0.00064 0.00000 0.00034 -0.00002 0.00000 28 2 C 1S -0.00002 0.00151 0.00155 -0.00006 0.39809 29 2S 0.00001 0.00120 0.00120 -0.00002 0.32745 30 2PX -0.00008 -0.00006 0.00004 -0.00001 0.00013 31 2PY 0.00009 0.00019 0.00033 0.00008 0.00030 32 2PZ -0.00007 -0.00007 0.00001 -0.00009 -0.00008 33 3S -0.00020 0.00016 0.00079 -0.00031 0.01519 34 3PX 0.00048 0.00019 -0.00008 0.00012 -0.00066 35 3PY -0.00063 0.00031 -0.00068 -0.00045 -0.00052 36 3PZ 0.00052 0.00058 -0.00005 0.00046 0.00016 37 4S -0.00077 0.00916 0.00285 0.00105 -0.01264 38 4PX 0.00039 -0.00006 0.00048 0.00025 -0.00025 39 4PY -0.00005 0.00223 -0.00015 0.00047 -0.00332 40 4PZ 0.00057 -0.00223 0.00108 0.00035 0.00496 41 5S -0.00250 0.00237 0.00641 -0.00105 -0.01171 42 5PX -0.00013 0.00041 0.00087 -0.00007 0.00102 43 5PY 0.00131 -0.00001 0.00125 -0.00070 -0.00148 44 5PZ 0.00180 -0.00097 0.00042 -0.00109 0.00137 45 6D 0 -0.00004 -0.00008 -0.00001 0.00003 0.00016 46 6D+1 -0.00006 -0.00000 -0.00004 -0.00003 0.00003 47 6D-1 0.00006 0.00002 0.00001 0.00004 -0.00018 48 6D+2 0.00010 -0.00009 -0.00008 0.00005 0.00006 49 6D-2 -0.00001 -0.00001 0.00000 0.00002 0.00000 50 7D 0 0.00138 0.00063 0.00069 0.00009 -0.00071 51 7D+1 0.00098 0.00028 0.00072 0.00039 0.00058 52 7D-1 -0.00012 -0.00039 -0.00032 0.00011 0.00033 53 7D+2 -0.00032 0.00079 0.00104 0.00002 0.00112 54 7D-2 -0.00019 0.00045 -0.00052 -0.00038 0.00074 55 3 C 1S 0.00101 0.39806 0.39805 0.00085 -0.00152 56 2S 0.00086 0.32735 0.32744 0.00079 -0.00130 57 2PX -0.00009 -0.00010 0.00002 0.00002 0.00003 58 2PY 0.00027 0.00000 -0.00005 0.00013 -0.00031 59 2PZ -0.00057 -0.00014 -0.00035 0.00001 0.00007 60 3S 0.00034 0.01653 0.01514 -0.00105 0.00008 61 3PX 0.00014 0.00052 0.00003 -0.00001 -0.00016 62 3PY -0.00057 0.00106 0.00129 -0.00072 0.00069 63 3PZ 0.00173 -0.00092 0.00068 0.00041 -0.00029 64 4S 0.00330 -0.01839 -0.01060 0.00540 0.01071 65 4PX 0.00053 0.00102 -0.00128 0.00041 0.00055 66 4PY -0.00147 0.00127 0.00304 -0.00026 -0.00130 67 4PZ 0.00024 0.00507 0.00575 -0.00396 -0.00331 68 5S -0.02986 -0.01825 -0.02017 -0.00071 0.02002 69 5PX 0.00004 0.00033 -0.00092 0.00048 -0.00113 70 5PY 0.00209 -0.00291 0.00252 -0.00249 -0.00011 71 5PZ 0.00578 0.00288 0.00247 0.00123 -0.00324 72 6D 0 -0.00001 0.00019 0.00010 -0.00010 -0.00003 73 6D+1 -0.00003 0.00002 -0.00006 -0.00002 0.00003 74 6D-1 -0.00000 -0.00004 0.00007 0.00003 -0.00006 75 6D+2 0.00001 -0.00013 -0.00003 0.00012 -0.00004 76 6D-2 -0.00001 -0.00009 0.00002 0.00008 -0.00003 77 7D 0 -0.00129 0.00057 -0.00128 0.00149 0.00100 78 7D+1 -0.00105 -0.00047 -0.00064 -0.00077 -0.00014 79 7D-1 0.00239 0.00044 0.00001 0.00133 0.00063 80 7D+2 0.00042 0.00236 0.00047 -0.00032 0.00112 81 7D-2 0.00027 0.00121 -0.00079 -0.00028 0.00044 82 4 C 1S 0.56295 0.00000 -0.00150 -0.00103 0.00000 83 2S 0.46346 0.00000 -0.00119 -0.00087 0.00000 84 2PX 0.00003 0.00000 0.00020 -0.00025 0.00000 85 2PY 0.00015 0.00000 -0.00040 0.00064 0.00000 86 2PZ 0.00000 0.00082 0.00000 0.00000 0.00016 87 3S 0.02000 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0.00000 266 4PY -0.00001 -0.00002 0.00000 0.00000 -0.00000 267 4PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 256 257 258 259 260 256 19 H 1S 0.08325 257 2S 0.08404 0.17091 258 3S 0.01311 0.04136 0.02411 259 4PX 0.00000 0.00000 0.00000 0.00147 260 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 261 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 262 20 H 1S -0.00001 -0.00069 -0.00211 -0.00001 0.00006 263 2S -0.00070 -0.00543 -0.00839 -0.00016 0.00057 264 3S -0.00241 -0.00937 -0.00644 -0.00024 0.00017 265 4PX 0.00006 0.00053 0.00019 0.00002 0.00001 266 4PY -0.00000 -0.00012 -0.00025 0.00001 0.00003 267 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 261 262 263 264 265 261 4PZ 0.00024 262 20 H 1S 0.00000 0.08337 263 2S 0.00000 0.08451 0.17288 264 3S 0.00000 0.01347 0.04270 0.02408 265 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 266 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 267 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 266 267 266 4PY 0.00158 267 4PZ 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.10318 2 2S 0.88542 3 2PX 0.22014 4 2PY 0.22414 5 2PZ 0.20851 6 3S 0.74574 7 3PX 0.49491 8 3PY 0.49958 9 3PZ 0.49675 10 4S 0.41746 11 4PX 0.28505 12 4PY 0.28403 13 4PZ 0.20984 14 5S 0.09844 15 5PX -0.02616 16 5PY 0.02089 17 5PZ -0.04351 18 6D 0 0.00397 19 6D+1 0.00274 20 6D-1 0.00220 21 6D+2 0.00434 22 6D-2 0.00102 23 7D 0 0.03075 24 7D+1 0.01802 25 7D-1 0.01494 26 7D+2 0.01503 27 7D-2 0.00628 28 2 C 1S 1.10319 29 2S 0.88541 30 2PX 0.22748 31 2PY 0.20079 32 2PZ 0.22352 33 3S 0.74791 34 3PX 0.50227 35 3PY 0.47851 36 3PZ 0.50851 37 4S 0.40763 38 4PX 0.28658 39 4PY 0.21683 40 4PZ 0.26449 41 5S 0.09328 42 5PX -0.00002 43 5PY -0.03127 44 5PZ -0.00353 45 6D 0 0.00360 46 6D+1 0.00253 47 6D-1 0.00205 48 6D+2 0.00412 49 6D-2 0.00179 50 7D 0 0.01783 51 7D+1 0.00963 52 7D-1 0.02090 53 7D+2 0.02048 54 7D-2 0.01752 55 3 C 1S 1.10317 56 2S 0.88520 57 2PX 0.21748 58 2PY 0.22329 59 2PZ 0.21794 60 3S 0.75647 61 3PX 0.49645 62 3PY 0.52496 63 3PZ 0.49890 64 4S 0.41712 65 4PX 0.29708 66 4PY 0.24489 67 4PZ 0.22139 68 5S 0.25632 69 5PX 0.01108 70 5PY 0.00791 71 5PZ 0.00462 72 6D 0 0.00345 73 6D+1 0.00150 74 6D-1 0.00405 75 6D+2 0.00265 76 6D-2 0.00257 77 7D 0 0.01491 78 7D+1 0.00564 79 7D-1 0.03165 80 7D+2 0.01131 81 7D-2 0.02629 82 4 C 1S 1.10391 83 2S 0.88487 84 2PX 0.08893 85 2PY 0.23973 86 2PZ 0.26034 87 3S 0.84082 88 3PX 0.23235 89 3PY 0.54455 90 3PZ 0.57791 91 4S 0.38608 92 4PX 0.14265 93 4PY 0.15924 94 4PZ 0.14793 95 5S -0.39277 96 5PX -0.04032 97 5PY -0.15622 98 5PZ -0.12564 99 6D 0 0.00480 100 6D+1 0.00254 101 6D-1 0.00542 102 6D+2 0.00248 103 6D-2 0.00189 104 7D 0 0.03739 105 7D+1 0.03382 106 7D-1 0.04598 107 7D+2 0.02692 108 7D-2 0.01773 109 5 C 1S 1.10317 110 2S 0.88520 111 2PX 0.21748 112 2PY 0.22329 113 2PZ 0.21794 114 3S 0.75647 115 3PX 0.49645 116 3PY 0.52496 117 3PZ 0.49890 118 4S 0.41712 119 4PX 0.29708 120 4PY 0.24489 121 4PZ 0.22139 122 5S 0.25632 123 5PX 0.01108 124 5PY 0.00791 125 5PZ 0.00462 126 6D 0 0.00345 127 6D+1 0.00150 128 6D-1 0.00405 129 6D+2 0.00265 130 6D-2 0.00257 131 7D 0 0.01491 132 7D+1 0.00564 133 7D-1 0.03165 134 7D+2 0.01131 135 7D-2 0.02629 136 6 C 1S 1.10319 137 2S 0.88541 138 2PX 0.22748 139 2PY 0.20079 140 2PZ 0.22352 141 3S 0.74791 142 3PX 0.50227 143 3PY 0.47851 144 3PZ 0.50851 145 4S 0.40763 146 4PX 0.28658 147 4PY 0.21683 148 4PZ 0.26449 149 5S 0.09328 150 5PX -0.00002 151 5PY -0.03127 152 5PZ -0.00353 153 6D 0 0.00360 154 6D+1 0.00253 155 6D-1 0.00205 156 6D+2 0.00412 157 6D-2 0.00179 158 7D 0 0.01783 159 7D+1 0.00963 160 7D-1 0.02090 161 7D+2 0.02048 162 7D-2 0.01752 163 7 H 1S 0.28001 164 2S 0.49856 165 3S 0.05405 166 4PX 0.01444 167 4PY 0.00533 168 4PZ 0.00485 169 8 H 1S 0.28036 170 2S 0.50120 171 3S 0.05566 172 4PX 0.00691 173 4PY 0.00579 174 4PZ 0.01275 175 9 H 1S 0.27418 176 2S 0.48478 177 3S 0.03391 178 4PX 0.00817 179 4PY 0.00651 180 4PZ 0.01174 181 10 H 1S 0.26027 182 2S 0.46757 183 3S 0.01177 184 4PX 0.01414 185 4PY 0.00594 186 4PZ 0.00559 187 11 C 1S 1.10309 188 2S 0.88529 189 2PX 0.21681 190 2PY 0.21635 191 2PZ 0.23672 192 3S 0.75165 193 3PX 0.49627 194 3PY 0.49572 195 3PZ 0.51914 196 4S 0.46730 197 4PX 0.31289 198 4PY 0.21226 199 4PZ 0.32518 200 5S 0.24684 201 5PX 0.01355 202 5PY -0.00826 203 5PZ 0.02094 204 6D 0 0.00320 205 6D+1 0.00060 206 6D-1 0.00337 207 6D+2 0.00296 208 6D-2 0.00197 209 7D 0 0.00712 210 7D+1 0.00095 211 7D-1 0.01221 212 7D+2 0.00675 213 7D-2 0.00724 214 12 H 1S 0.27385 215 2S 0.47890 216 3S 0.03666 217 4PX 0.00528 218 4PY 0.00793 219 4PZ 0.01270 220 13 H 1S 0.26002 221 2S 0.46205 222 3S 0.01665 223 4PX 0.01590 224 4PY 0.00461 225 4PZ 0.00512 226 14 H 1S 0.27385 227 2S 0.47890 228 3S 0.03666 229 4PX 0.00528 230 4PY 0.00793 231 4PZ 0.01270 232 15 H 1S 0.26027 233 2S 0.46757 234 3S 0.01177 235 4PX 0.01414 236 4PY 0.00594 237 4PZ 0.00559 238 16 H 1S 0.27418 239 2S 0.48478 240 3S 0.03391 241 4PX 0.00817 242 4PY 0.00651 243 4PZ 0.01174 244 17 H 1S 0.28001 245 2S 0.49856 246 3S 0.05405 247 4PX 0.01444 248 4PY 0.00533 249 4PZ 0.00485 250 18 H 1S 0.28036 251 2S 0.50120 252 3S 0.05566 253 4PX 0.00691 254 4PY 0.00579 255 4PZ 0.01275 256 19 H 1S 0.28026 257 2S 0.50175 258 3S 0.06278 259 4PX 0.01541 260 4PY 0.00508 261 4PZ 0.00412 262 20 H 1S 0.28025 263 2S 0.50354 264 3S 0.06179 265 4PX 0.00492 266 4PY 0.01602 267 4PZ 0.00435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195084 0.199716 -0.025235 -0.011415 -0.025235 0.199716 2 C 0.199716 5.254070 -0.062152 0.008768 0.174019 -0.117537 3 C -0.025235 -0.062152 6.030107 0.197697 -0.444620 0.174019 4 C -0.011415 0.008768 0.197697 4.853508 0.197697 0.008768 5 C -0.025235 0.174019 -0.444620 0.197697 6.030107 -0.062152 6 C 0.199716 -0.117537 0.174019 0.008768 -0.062152 5.254070 7 H -0.054266 -0.004073 -0.003442 -0.001295 -0.066326 0.466336 8 H -0.034706 0.013779 -0.005443 -0.008317 -0.005618 0.409740 9 H 0.005897 -0.006662 0.015754 -0.033987 0.383556 -0.005206 10 H -0.000340 0.008609 -0.027895 -0.028801 0.431971 -0.049703 11 C -0.019748 0.014123 -0.094500 0.025156 -0.094500 0.014123 12 H 0.001277 -0.002089 0.014843 -0.052439 -0.006168 0.007083 13 H -0.000422 -0.003777 -0.023475 0.039230 -0.023475 -0.003777 14 H 0.001277 0.007083 -0.006168 -0.052439 0.014843 -0.002089 15 H -0.000340 -0.049703 0.431971 -0.028801 -0.027895 0.008609 16 H 0.005897 -0.005206 0.383556 -0.033987 0.015754 -0.006662 17 H -0.054266 0.466336 -0.066326 -0.001295 -0.003442 -0.004073 18 H -0.034706 0.409740 -0.005618 -0.008317 -0.005443 0.013779 19 H 0.451767 -0.049976 -0.014661 0.015394 -0.014661 -0.049976 20 H 0.423757 -0.043051 0.019886 -0.011803 0.019886 -0.043051 7 8 9 10 11 12 1 C -0.054266 -0.034706 0.005897 -0.000340 -0.019748 0.001277 2 C -0.004073 0.013779 -0.006662 0.008609 0.014123 -0.002089 3 C -0.003442 -0.005443 0.015754 -0.027895 -0.094500 0.014843 4 C -0.001295 -0.008317 -0.033987 -0.028801 0.025156 -0.052439 5 C -0.066326 -0.005618 0.383556 0.431971 -0.094500 -0.006168 6 C 0.466336 0.409740 -0.005206 -0.049703 0.014123 0.007083 7 H 0.545211 -0.033607 -0.005255 0.005512 0.008534 -0.000007 8 H -0.033607 0.552237 -0.002894 -0.008995 -0.003103 -0.000033 9 H -0.005255 -0.002894 0.495822 -0.019540 -0.010163 0.002886 10 H 0.005512 -0.008995 -0.019540 0.461509 -0.004194 0.000081 11 C 0.008534 -0.003103 -0.010163 -0.004194 5.547205 0.406446 12 H -0.000007 -0.000033 0.002886 0.000081 0.406446 0.479352 13 H 0.000272 -0.000002 -0.001066 0.000914 0.365907 -0.015029 14 H -0.000029 0.000014 0.000411 -0.000915 0.406446 -0.020351 15 H -0.000276 0.000058 0.000105 -0.003478 -0.004194 -0.000915 16 H 0.000059 0.000079 -0.000241 0.000105 -0.010163 0.000411 17 H 0.000331 -0.000063 0.000059 -0.000276 0.008534 -0.000029 18 H -0.000063 -0.000278 0.000079 0.000058 -0.003103 0.000014 19 H 0.006266 -0.006370 0.000017 0.000626 0.007811 -0.000011 20 H -0.006654 -0.003803 -0.000270 0.000025 -0.002504 -0.000002 13 14 15 16 17 18 1 C -0.000422 0.001277 -0.000340 0.005897 -0.054266 -0.034706 2 C -0.003777 0.007083 -0.049703 -0.005206 0.466336 0.409740 3 C -0.023475 -0.006168 0.431971 0.383556 -0.066326 -0.005618 4 C 0.039230 -0.052439 -0.028801 -0.033987 -0.001295 -0.008317 5 C -0.023475 0.014843 -0.027895 0.015754 -0.003442 -0.005443 6 C -0.003777 -0.002089 0.008609 -0.006662 -0.004073 0.013779 7 H 0.000272 -0.000029 -0.000276 0.000059 0.000331 -0.000063 8 H -0.000002 0.000014 0.000058 0.000079 -0.000063 -0.000278 9 H -0.001066 0.000411 0.000105 -0.000241 0.000059 0.000079 10 H 0.000914 -0.000915 -0.003478 0.000105 -0.000276 0.000058 11 C 0.365907 0.406446 -0.004194 -0.010163 0.008534 -0.003103 12 H -0.015029 -0.020351 -0.000915 0.000411 -0.000029 0.000014 13 H 0.443952 -0.015029 0.000914 -0.001066 0.000272 -0.000002 14 H -0.015029 0.479352 0.000081 0.002886 -0.000007 -0.000033 15 H 0.000914 0.000081 0.461509 -0.019540 0.005512 -0.008995 16 H -0.001066 0.002886 -0.019540 0.495822 -0.005255 -0.002894 17 H 0.000272 -0.000007 0.005512 -0.005255 0.545211 -0.033607 18 H -0.000002 -0.000033 -0.008995 -0.002894 -0.033607 0.552237 19 H 0.000016 -0.000011 0.000626 0.000017 0.006266 -0.006370 20 H -0.000004 -0.000002 0.000025 -0.000270 -0.006654 -0.003803 19 20 1 C 0.451767 0.423757 2 C -0.049976 -0.043051 3 C -0.014661 0.019886 4 C 0.015394 -0.011803 5 C -0.014661 0.019886 6 C -0.049976 -0.043051 7 H 0.006266 -0.006654 8 H -0.006370 -0.003803 9 H 0.000017 -0.000270 10 H 0.000626 0.000025 11 C 0.007811 -0.002504 12 H -0.000011 -0.000002 13 H 0.000016 -0.000004 14 H -0.000011 -0.000002 15 H 0.000626 0.000025 16 H 0.000017 -0.000270 17 H 0.006266 -0.006654 18 H -0.006370 -0.003803 19 H 0.557320 -0.034687 20 H -0.034687 0.563842 Mulliken charges: 1 1 C -0.223711 2 C -0.212017 3 C -0.488299 4 C 0.926682 5 C -0.488299 6 C -0.212017 7 H 0.142771 8 H 0.137324 9 H 0.180698 10 H 0.234728 11 C -0.558116 12 H 0.184678 13 H 0.235647 14 H 0.184678 15 H 0.234728 16 H 0.180698 17 H 0.142771 18 H 0.137324 19 H 0.130595 20 H 0.129135 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036019 2 C 0.068078 3 C -0.072873 4 C 0.926682 5 C -0.072873 6 C 0.068078 11 C 0.046888 Electronic spatial extent (au): = 815.3470 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6246 Y= 3.9530 Z= -0.0000 Tot= 4.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5823 YY= -30.8078 ZZ= -35.5664 XY= -2.8920 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5968 YY= 4.1777 ZZ= -0.5809 XY= -2.8920 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0128 YYY= 22.0780 ZZZ= -0.0000 XYY= -6.9380 XXY= 6.2563 XXZ= -0.0000 XZZ= 1.3130 YZZ= 4.9651 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.4604 YYYY= -537.2671 ZZZZ= -322.7833 XXXY= 64.2894 XXXZ= 0.0000 YYYX= 52.7871 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -113.0529 XXZZ= -74.6618 YYZZ= -146.0406 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.5542 N-N= 3.178738845833D+02 E-N=-1.259865439308D+03 KE= 2.730540695398D+02 Symmetry A' KE= 1.892127369098D+02 Symmetry A" KE= 8.384133263001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.318129 15.959823 2 O -10.220456 15.952501 3 O -10.220442 15.953631 4 O -10.214505 15.951863 5 O -10.190894 15.955806 6 O -10.190893 15.956037 7 O -10.181553 15.955877 8 O -0.910056 1.408999 9 O -0.818239 1.380160 10 O -0.796045 1.418765 11 O -0.738304 1.457102 12 O -0.669863 1.382383 13 O -0.625470 1.384642 14 O -0.565393 1.154908 15 O -0.523789 1.065152 16 O -0.495627 1.089866 17 O -0.492196 1.112674 18 O -0.471016 1.033311 19 O -0.467934 1.068539 20 O -0.435309 1.162053 21 O -0.431269 1.209555 22 O -0.427425 1.177177 23 O -0.409682 1.290259 24 O -0.377830 1.164933 25 O -0.351997 1.221224 26 O -0.349314 1.294544 27 O -0.348229 1.365251 28 V -0.142884 1.354644 29 V -0.004912 0.405846 30 V 0.014011 0.348847 31 V 0.020474 0.315799 32 V 0.022653 0.323626 33 V 0.038714 0.325154 34 V 0.042946 0.319331 35 V 0.044366 0.333009 36 V 0.054655 0.255961 37 V 0.055621 0.314677 38 V 0.064602 0.408057 39 V 0.074297 0.401758 40 V 0.079262 0.463734 41 V 0.091256 0.353554 42 V 0.091501 0.335115 43 V 0.097531 0.273890 44 V 0.097860 0.339895 45 V 0.112725 0.485112 46 V 0.124520 0.468920 47 V 0.129533 0.630891 48 V 0.131211 0.400882 49 V 0.139906 0.429389 50 V 0.145633 0.509423 51 V 0.157732 0.605562 52 V 0.162287 0.845239 53 V 0.164598 0.790255 54 V 0.165409 0.989284 55 V 0.173395 0.542991 56 V 0.176157 0.833392 57 V 0.181527 0.639958 58 V 0.197660 0.691237 59 V 0.202785 0.695887 60 V 0.210130 0.496174 61 V 0.211398 0.711767 62 V 0.220810 0.857751 63 V 0.224121 0.998116 64 V 0.229785 0.986986 65 V 0.232113 1.016772 66 V 0.239644 0.799716 67 V 0.246205 0.978362 68 V 0.254246 1.129510 69 V 0.257514 1.485039 70 V 0.268779 1.078322 71 V 0.270294 0.809223 72 V 0.299906 1.194690 73 V 0.301301 0.925305 74 V 0.301996 0.872088 75 V 0.313668 0.779131 76 V 0.323451 1.403889 77 V 0.369612 1.028265 78 V 0.395782 0.940901 79 V 0.416748 0.979135 80 V 0.422792 0.954609 81 V 0.423357 0.927027 82 V 0.453461 0.994329 83 V 0.456850 1.116748 84 V 0.471616 1.187104 85 V 0.486788 1.213846 86 V 0.488424 1.353520 87 V 0.493733 1.412149 88 V 0.514628 1.494238 89 V 0.520683 1.553938 90 V 0.538173 1.618983 91 V 0.540634 2.085327 92 V 0.554395 1.670029 93 V 0.558661 1.595001 94 V 0.578701 1.450577 95 V 0.589273 1.413284 96 V 0.600315 1.425628 97 V 0.601870 1.973144 98 V 0.634933 1.680862 99 V 0.635144 1.772231 100 V 0.641730 1.635748 101 V 0.644557 1.676979 102 V 0.645629 1.618303 103 V 0.653339 1.664221 104 V 0.654094 1.673332 105 V 0.661301 1.517325 106 V 0.698955 1.770554 107 V 0.707592 1.863680 108 V 0.713516 1.911614 109 V 0.720724 1.850411 110 V 0.723666 1.862449 111 V 0.726105 1.824953 112 V 0.768901 1.392816 113 V 0.769218 1.992159 114 V 0.800077 1.654215 115 V 0.833649 1.699894 116 V 0.843248 1.816178 117 V 0.865995 1.484853 118 V 0.879753 1.612953 119 V 0.895132 1.613089 120 V 0.895517 1.685813 121 V 0.929179 1.685342 122 V 0.952370 1.596080 123 V 0.992159 1.643864 124 V 1.001788 1.716514 125 V 1.007005 1.705434 126 V 1.051667 1.720842 127 V 1.053892 1.735792 128 V 1.078946 1.857002 129 V 1.114656 1.803300 130 V 1.142584 1.978470 131 V 1.143853 1.969502 132 V 1.181999 1.948424 133 V 1.215046 2.086798 134 V 1.227723 1.941814 135 V 1.230878 2.168770 136 V 1.246912 2.264292 137 V 1.259257 2.197454 138 V 1.263810 2.093899 139 V 1.272111 2.318125 140 V 1.301557 2.184256 141 V 1.304755 2.299418 142 V 1.342918 2.340940 143 V 1.350892 2.383764 144 V 1.374835 2.457236 145 V 1.378584 2.467897 146 V 1.387032 2.505971 147 V 1.407476 2.354611 148 V 1.437161 2.526519 149 V 1.480691 2.420733 150 V 1.497497 2.308377 151 V 1.499543 2.628768 152 V 1.591241 2.733062 153 V 1.597090 2.533194 154 V 1.688258 2.422711 155 V 1.744803 2.516483 156 V 1.745589 2.616738 157 V 1.763733 2.583678 158 V 1.765678 2.509873 159 V 1.811239 2.657455 160 V 1.815969 2.643096 161 V 1.841368 2.715887 162 V 1.881430 2.851296 163 V 1.899966 2.690720 164 V 1.920839 2.675739 165 V 1.968825 2.716640 166 V 1.985408 2.898627 167 V 2.040533 2.841999 168 V 2.078748 3.279355 169 V 2.130079 3.570124 170 V 2.152752 3.711183 171 V 2.158707 3.386555 172 V 2.171082 3.776772 173 V 2.174466 3.734346 174 V 2.198432 3.704720 175 V 2.199568 3.598346 176 V 2.246227 3.577777 177 V 2.252305 3.570608 178 V 2.306517 3.753999 179 V 2.309302 3.978410 180 V 2.321850 4.095426 181 V 2.321914 3.863746 182 V 2.334585 3.709094 183 V 2.353444 4.132037 184 V 2.373413 3.643525 185 V 2.437639 3.651024 186 V 2.442676 3.861843 187 V 2.477045 4.047972 188 V 2.503135 3.691371 189 V 2.548061 3.556624 190 V 2.559573 3.796020 191 V 2.568389 3.824857 192 V 2.631970 4.047920 193 V 2.668643 4.134487 194 V 2.698155 4.276206 195 V 2.714167 4.079836 196 V 2.714568 4.252020 197 V 2.765268 4.297095 198 V 2.786811 4.552100 199 V 2.787748 4.633189 200 V 2.809713 4.798345 201 V 2.812495 4.698757 202 V 2.845884 4.480526 203 V 2.852096 4.699723 204 V 2.853395 6.212120 205 V 2.882151 4.987816 206 V 2.953766 5.361750 207 V 3.017414 5.488800 208 V 3.037825 5.601175 209 V 3.123378 5.597545 210 V 3.143137 5.716490 211 V 3.167171 5.950830 212 V 3.211957 5.539112 213 V 3.233825 5.553413 214 V 3.261630 5.694345 215 V 3.269652 6.220834 216 V 3.282916 6.389599 217 V 3.312770 5.828636 218 V 3.339970 5.712051 219 V 3.367511 5.866776 220 V 3.409963 5.420281 221 V 3.433764 5.579105 222 V 3.458623 5.509858 223 V 3.462394 5.612827 224 V 3.490442 5.934692 225 V 3.490675 5.294294 226 V 3.503600 5.253804 227 V 3.510735 5.736464 228 V 3.559521 5.598552 229 V 3.564565 5.932870 230 V 3.572615 5.817568 231 V 3.579163 5.521564 232 V 3.609908 5.558142 233 V 3.623535 5.862528 234 V 3.638851 5.784401 235 V 3.653481 5.456016 236 V 3.659669 6.029235 237 V 3.692478 5.880995 238 V 3.706717 5.946254 239 V 3.710111 5.570069 240 V 3.717614 5.917214 241 V 3.744758 5.609297 242 V 3.792388 5.787115 243 V 3.832005 5.775948 244 V 3.876362 5.881347 245 V 3.984155 6.025136 246 V 4.046657 6.221793 247 V 4.065374 6.019510 248 V 4.168465 6.230384 249 V 4.179371 6.102464 250 V 4.196714 6.280414 251 V 4.229920 6.153709 252 V 4.240671 6.434227 253 V 4.263846 6.431502 254 V 4.292516 6.506625 255 V 4.381416 6.867875 256 V 4.444408 7.048417 257 V 4.524579 7.364993 258 V 4.527569 7.344048 259 V 4.698028 7.616508 260 V 4.723235 7.719031 261 V 23.688967 60.287264 262 V 23.840615 60.266514 263 V 23.910769 60.330422 264 V 23.937368 60.330264 265 V 24.040610 60.419618 266 V 24.066971 60.443586 267 V 24.105141 60.457178 Total kinetic energy from orbitals= 2.730540695398D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557457/Gau-21929.EIn" output file "/scratch/webmo-13362/557457/Gau-21929.EOu" message file "/scratch/webmo-13362/557457/Gau-21929.EMs" fchk file "/scratch/webmo-13362/557457/Gau-21929.EFC" mat. el file "/scratch/webmo-13362/557457/Gau-21929.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557457/Gau-21929.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) 4-methylcyclohexylium Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18146 2 C 1 s Val( 2s) 1.02804 -0.16214 3 C 1 s Ryd( 3s) 0.00081 1.22042 4 C 1 s Ryd( 4s) 0.00007 2.43645 5 C 1 s Ryd( 5s) 0.00000 21.40669 6 C 1 px Val( 2p) 1.15145 -0.09151 7 C 1 px Ryd( 4p) 0.00148 0.60341 8 C 1 px Ryd( 3p) 0.00010 0.29013 9 C 1 px Ryd( 5p) 0.00005 3.31860 10 C 1 py Val( 2p) 1.18476 -0.09865 11 C 1 py Ryd( 4p) 0.00452 0.75227 12 C 1 py Ryd( 3p) 0.00017 0.39130 13 C 1 py Ryd( 5p) 0.00004 3.45790 14 C 1 pz Val( 2p) 1.01399 -0.06385 15 C 1 pz Ryd( 4p) 0.00142 0.59311 16 C 1 pz Ryd( 3p) 0.00024 0.45646 17 C 1 pz Ryd( 5p) 0.00010 3.21532 18 C 1 dxy Ryd( 3d) 0.00112 1.59073 19 C 1 dxy Ryd( 4d) 0.00021 3.20889 20 C 1 dxz Ryd( 3d) 0.00087 1.66009 21 C 1 dxz Ryd( 4d) 0.00013 3.30201 22 C 1 dyz Ryd( 3d) 0.00073 1.63804 23 C 1 dyz Ryd( 4d) 0.00012 3.30716 24 C 1 dx2y2 Ryd( 3d) 0.00122 1.77052 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.54919 26 C 1 dz2 Ryd( 3d) 0.00077 1.74571 27 C 1 dz2 Ryd( 4d) 0.00023 3.47893 28 C 2 s Cor( 1s) 1.99999 -10.19079 29 C 2 s Val( 2s) 1.02886 -0.16960 30 C 2 s Ryd( 3s) 0.00076 1.21235 31 C 2 s Ryd( 4s) 0.00007 2.32282 32 C 2 s Ryd( 5s) 0.00000 21.39449 33 C 2 px Val( 2p) 1.19069 -0.10165 34 C 2 px Ryd( 4p) 0.00271 0.66361 35 C 2 px Ryd( 3p) 0.00005 0.30262 36 C 2 px Ryd( 5p) 0.00004 3.35735 37 C 2 py Val( 2p) 1.00456 -0.07608 38 C 2 py Ryd( 4p) 0.00156 0.57454 39 C 2 py Ryd( 3p) 0.00025 0.36564 40 C 2 py Ryd( 5p) 0.00010 3.23331 41 C 2 pz Val( 2p) 1.13877 -0.09530 42 C 2 pz Ryd( 4p) 0.00374 0.65052 43 C 2 pz Ryd( 3p) 0.00024 0.38861 44 C 2 pz Ryd( 5p) 0.00005 3.34516 45 C 2 dxy Ryd( 3d) 0.00025 1.61970 46 C 2 dxy Ryd( 4d) 0.00021 3.22154 47 C 2 dxz Ryd( 3d) 0.00113 1.67091 48 C 2 dxz Ryd( 4d) 0.00012 3.35112 49 C 2 dyz Ryd( 3d) 0.00027 1.64092 50 C 2 dyz Ryd( 4d) 0.00035 3.34207 51 C 2 dx2y2 Ryd( 3d) 0.00157 1.71462 52 C 2 dx2y2 Ryd( 4d) 0.00005 3.46929 53 C 2 dz2 Ryd( 3d) 0.00123 1.69622 54 C 2 dz2 Ryd( 4d) 0.00008 3.49172 55 C 3 s Cor( 1s) 1.99998 -10.22034 56 C 3 s Val( 2s) 1.03665 -0.19660 57 C 3 s Ryd( 3s) 0.00108 1.14366 58 C 3 s Ryd( 4s) 0.00014 6.89311 59 C 3 s Ryd( 5s) 0.00000 16.73481 60 C 3 px Val( 2p) 1.19664 -0.15385 61 C 3 px Ryd( 3p) 0.00285 0.61730 62 C 3 px Ryd( 4p) 0.00008 0.57149 63 C 3 px Ryd( 5p) 0.00003 3.03417 64 C 3 py Val( 2p) 1.11303 -0.11896 65 C 3 py Ryd( 3p) 0.00396 0.65310 66 C 3 py Ryd( 4p) 0.00026 0.83628 67 C 3 py Ryd( 5p) 0.00009 2.95461 68 C 3 pz Val( 2p) 1.14002 -0.13614 69 C 3 pz Ryd( 3p) 0.00336 0.59978 70 C 3 pz Ryd( 4p) 0.00039 0.68372 71 C 3 pz Ryd( 5p) 0.00004 3.07228 72 C 3 dxy Ryd( 3d) 0.00138 1.43342 73 C 3 dxy Ryd( 4d) 0.00014 3.39590 74 C 3 dxz Ryd( 3d) 0.00074 1.43958 75 C 3 dxz Ryd( 4d) 0.00009 3.35255 76 C 3 dyz Ryd( 3d) 0.00158 1.58725 77 C 3 dyz Ryd( 4d) 0.00023 3.55155 78 C 3 dx2y2 Ryd( 3d) 0.00138 1.57162 79 C 3 dx2y2 Ryd( 4d) 0.00007 3.49964 80 C 3 dz2 Ryd( 3d) 0.00161 1.59923 81 C 3 dz2 Ryd( 4d) 0.00017 3.53898 82 C 4 s Cor( 1s) 1.99999 -10.31805 83 C 4 s Val( 2s) 0.96209 -0.20403 84 C 4 s Ryd( 4s) 0.00094 1.04040 85 C 4 s Ryd( 3s) 0.00033 0.95648 86 C 4 s Ryd( 5s) 0.00000 22.48916 87 C 4 px Val( 2p) 0.49556 -0.15610 88 C 4 px Ryd( 3p) 0.00065 0.47403 89 C 4 px Ryd( 4p) 0.00017 0.85917 90 C 4 px Ryd( 5p) 0.00001 2.64751 91 C 4 py Val( 2p) 0.96845 -0.10282 92 C 4 py Ryd( 3p) 0.00417 0.86164 93 C 4 py Ryd( 4p) 0.00032 1.27919 94 C 4 py Ryd( 5p) 0.00005 2.82760 95 C 4 pz Val( 2p) 1.00719 -0.07551 96 C 4 pz Ryd( 3p) 0.00291 0.72699 97 C 4 pz Ryd( 4p) 0.00027 1.09409 98 C 4 pz Ryd( 5p) 0.00002 3.00989 99 C 4 dxy Ryd( 3d) 0.00035 2.27688 100 C 4 dxy Ryd( 4d) 0.00019 2.65847 101 C 4 dxz Ryd( 3d) 0.00053 2.24200 102 C 4 dxz Ryd( 4d) 0.00007 2.62284 103 C 4 dyz Ryd( 3d) 0.00076 2.30421 104 C 4 dyz Ryd( 4d) 0.00030 3.16236 105 C 4 dx2y2 Ryd( 3d) 0.00081 2.30361 106 C 4 dx2y2 Ryd( 4d) 0.00015 2.74115 107 C 4 dz2 Ryd( 3d) 0.00071 2.36854 108 C 4 dz2 Ryd( 4d) 0.00035 3.19340 109 C 5 s Cor( 1s) 1.99998 -10.22034 110 C 5 s Val( 2s) 1.03665 -0.19660 111 C 5 s Ryd( 3s) 0.00108 1.14366 112 C 5 s Ryd( 4s) 0.00014 6.89311 113 C 5 s Ryd( 5s) 0.00000 16.73481 114 C 5 px Val( 2p) 1.19664 -0.15385 115 C 5 px Ryd( 3p) 0.00285 0.61730 116 C 5 px Ryd( 4p) 0.00008 0.57149 117 C 5 px Ryd( 5p) 0.00003 3.03417 118 C 5 py Val( 2p) 1.11303 -0.11896 119 C 5 py Ryd( 3p) 0.00396 0.65310 120 C 5 py Ryd( 4p) 0.00026 0.83628 121 C 5 py Ryd( 5p) 0.00009 2.95461 122 C 5 pz Val( 2p) 1.14002 -0.13614 123 C 5 pz Ryd( 3p) 0.00336 0.59978 124 C 5 pz Ryd( 4p) 0.00039 0.68372 125 C 5 pz Ryd( 5p) 0.00004 3.07228 126 C 5 dxy Ryd( 3d) 0.00138 1.43342 127 C 5 dxy Ryd( 4d) 0.00014 3.39590 128 C 5 dxz Ryd( 3d) 0.00074 1.43958 129 C 5 dxz Ryd( 4d) 0.00009 3.35255 130 C 5 dyz Ryd( 3d) 0.00158 1.58725 131 C 5 dyz Ryd( 4d) 0.00023 3.55155 132 C 5 dx2y2 Ryd( 3d) 0.00138 1.57162 133 C 5 dx2y2 Ryd( 4d) 0.00007 3.49964 134 C 5 dz2 Ryd( 3d) 0.00161 1.59923 135 C 5 dz2 Ryd( 4d) 0.00017 3.53898 136 C 6 s Cor( 1s) 1.99999 -10.19079 137 C 6 s Val( 2s) 1.02886 -0.16960 138 C 6 s Ryd( 3s) 0.00076 1.21235 139 C 6 s Ryd( 4s) 0.00007 2.32281 140 C 6 s Ryd( 5s) 0.00000 21.39449 141 C 6 px Val( 2p) 1.19069 -0.10165 142 C 6 px Ryd( 4p) 0.00271 0.66361 143 C 6 px Ryd( 3p) 0.00005 0.30262 144 C 6 px Ryd( 5p) 0.00004 3.35735 145 C 6 py Val( 2p) 1.00456 -0.07608 146 C 6 py Ryd( 4p) 0.00156 0.57454 147 C 6 py Ryd( 3p) 0.00025 0.36564 148 C 6 py Ryd( 5p) 0.00010 3.23331 149 C 6 pz Val( 2p) 1.13877 -0.09530 150 C 6 pz Ryd( 4p) 0.00374 0.65052 151 C 6 pz Ryd( 3p) 0.00024 0.38861 152 C 6 pz Ryd( 5p) 0.00005 3.34516 153 C 6 dxy Ryd( 3d) 0.00025 1.61970 154 C 6 dxy Ryd( 4d) 0.00021 3.22154 155 C 6 dxz Ryd( 3d) 0.00113 1.67091 156 C 6 dxz Ryd( 4d) 0.00012 3.35112 157 C 6 dyz Ryd( 3d) 0.00027 1.64092 158 C 6 dyz Ryd( 4d) 0.00035 3.34207 159 C 6 dx2y2 Ryd( 3d) 0.00157 1.71462 160 C 6 dx2y2 Ryd( 4d) 0.00005 3.46929 161 C 6 dz2 Ryd( 3d) 0.00123 1.69622 162 C 6 dz2 Ryd( 4d) 0.00008 3.49172 163 H 7 s Val( 1s) 0.78516 0.04422 164 H 7 s Ryd( 2s) 0.00127 0.55489 165 H 7 s Ryd( 3s) 0.00004 2.34524 166 H 7 px Ryd( 2p) 0.00055 2.46200 167 H 7 py Ryd( 2p) 0.00017 2.08237 168 H 7 pz Ryd( 2p) 0.00007 2.03533 169 H 8 s Val( 1s) 0.77363 0.05172 170 H 8 s Ryd( 2s) 0.00078 0.45954 171 H 8 s Ryd( 3s) 0.00003 2.42196 172 H 8 px Ryd( 2p) 0.00015 2.11917 173 H 8 py Ryd( 2p) 0.00017 2.08682 174 H 8 pz Ryd( 2p) 0.00044 2.41413 175 H 9 s Val( 1s) 0.73298 0.03493 176 H 9 s Ryd( 2s) 0.00102 0.61690 177 H 9 s Ryd( 3s) 0.00005 2.25910 178 H 9 px Ryd( 2p) 0.00015 2.11411 179 H 9 py Ryd( 2p) 0.00012 2.09253 180 H 9 pz Ryd( 2p) 0.00036 2.26603 181 H 10 s Val( 1s) 0.68435 0.00997 182 H 10 s Ryd( 2s) 0.00107 0.91121 183 H 10 s Ryd( 3s) 0.00003 2.00407 184 H 10 px Ryd( 2p) 0.00045 2.37941 185 H 10 py Ryd( 2p) 0.00013 2.05168 186 H 10 pz Ryd( 2p) 0.00013 1.98055 187 C 11 s Cor( 1s) 1.99999 -10.21437 188 C 11 s Val( 2s) 1.10312 -0.22107 189 C 11 s Ryd( 3s) 0.00085 1.09657 190 C 11 s Ryd( 5s) 0.00004 12.50924 191 C 11 s Ryd( 4s) 0.00001 9.14870 192 C 11 px Val( 2p) 1.18307 -0.15880 193 C 11 px Ryd( 3p) 0.00044 0.47891 194 C 11 px Ryd( 4p) 0.00007 1.10032 195 C 11 px Ryd( 5p) 0.00002 2.47498 196 C 11 py Val( 2p) 1.11974 -0.13918 197 C 11 py Ryd( 3p) 0.00123 0.57618 198 C 11 py Ryd( 4p) 0.00029 1.40891 199 C 11 py Ryd( 5p) 0.00004 2.98309 200 C 11 pz Val( 2p) 1.25714 -0.14931 201 C 11 pz Ryd( 3p) 0.00671 0.58952 202 C 11 pz Ryd( 4p) 0.00001 1.33852 203 C 11 pz Ryd( 5p) 0.00001 2.39467 204 C 11 dxy Ryd( 3d) 0.00156 1.40800 205 C 11 dxy Ryd( 4d) 0.00005 3.21911 206 C 11 dxz Ryd( 3d) 0.00059 1.33395 207 C 11 dxz Ryd( 4d) 0.00004 3.16597 208 C 11 dyz Ryd( 3d) 0.00085 1.53965 209 C 11 dyz Ryd( 4d) 0.00020 3.48500 210 C 11 dx2y2 Ryd( 3d) 0.00145 1.54800 211 C 11 dx2y2 Ryd( 4d) 0.00003 3.39306 212 C 11 dz2 Ryd( 3d) 0.00256 1.59701 213 C 11 dz2 Ryd( 4d) 0.00001 3.43853 214 H 12 s Val( 1s) 0.73979 0.02869 215 H 12 s Ryd( 2s) 0.00099 0.63817 216 H 12 s Ryd( 3s) 0.00004 2.12462 217 H 12 px Ryd( 2p) 0.00004 1.90864 218 H 12 py Ryd( 2p) 0.00015 2.08049 219 H 12 pz Ryd( 2p) 0.00031 2.29917 220 H 13 s Val( 1s) 0.68795 0.01020 221 H 13 s Ryd( 2s) 0.00080 0.97623 222 H 13 s Ryd( 3s) 0.00004 1.83569 223 H 13 px Ryd( 2p) 0.00043 2.44601 224 H 13 py Ryd( 2p) 0.00007 1.91632 225 H 13 pz Ryd( 2p) 0.00005 1.85610 226 H 14 s Val( 1s) 0.73979 0.02869 227 H 14 s Ryd( 2s) 0.00099 0.63817 228 H 14 s Ryd( 3s) 0.00004 2.12462 229 H 14 px Ryd( 2p) 0.00004 1.90864 230 H 14 py Ryd( 2p) 0.00015 2.08049 231 H 14 pz Ryd( 2p) 0.00031 2.29917 232 H 15 s Val( 1s) 0.68435 0.00997 233 H 15 s Ryd( 2s) 0.00107 0.91121 234 H 15 s Ryd( 3s) 0.00003 2.00407 235 H 15 px Ryd( 2p) 0.00045 2.37941 236 H 15 py Ryd( 2p) 0.00013 2.05168 237 H 15 pz Ryd( 2p) 0.00013 1.98055 238 H 16 s Val( 1s) 0.73298 0.03493 239 H 16 s Ryd( 2s) 0.00102 0.61690 240 H 16 s Ryd( 3s) 0.00005 2.25910 241 H 16 px Ryd( 2p) 0.00015 2.11411 242 H 16 py Ryd( 2p) 0.00012 2.09253 243 H 16 pz Ryd( 2p) 0.00036 2.26603 244 H 17 s Val( 1s) 0.78516 0.04422 245 H 17 s Ryd( 2s) 0.00127 0.55489 246 H 17 s Ryd( 3s) 0.00004 2.34524 247 H 17 px Ryd( 2p) 0.00055 2.46200 248 H 17 py Ryd( 2p) 0.00017 2.08237 249 H 17 pz Ryd( 2p) 0.00007 2.03533 250 H 18 s Val( 1s) 0.77363 0.05172 251 H 18 s Ryd( 2s) 0.00078 0.45954 252 H 18 s Ryd( 3s) 0.00003 2.42196 253 H 18 px Ryd( 2p) 0.00015 2.11917 254 H 18 py Ryd( 2p) 0.00017 2.08682 255 H 18 pz Ryd( 2p) 0.00044 2.41413 256 H 19 s Val( 1s) 0.79365 0.04581 257 H 19 s Ryd( 2s) 0.00123 0.55694 258 H 19 s Ryd( 3s) 0.00003 2.34115 259 H 19 px Ryd( 2p) 0.00060 2.53755 260 H 19 py Ryd( 2p) 0.00007 2.03780 261 H 19 pz Ryd( 2p) 0.00009 2.01709 262 H 20 s Val( 1s) 0.77653 0.05467 263 H 20 s Ryd( 2s) 0.00086 0.47310 264 H 20 s Ryd( 3s) 0.00006 2.39770 265 H 20 px Ryd( 2p) 0.00005 2.01764 266 H 20 py Ryd( 2p) 0.00057 2.57094 267 H 20 pz Ryd( 2p) 0.00009 2.02986 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.39269 1.99999 4.37824 0.01446 6.39269 C 2 -0.37771 1.99999 4.36288 0.01484 6.37771 C 3 -0.50601 1.99998 4.48634 0.01969 6.50601 C 4 0.55266 1.99999 3.43329 0.01406 5.44734 C 5 -0.50601 1.99998 4.48634 0.01969 6.50601 C 6 -0.37771 1.99999 4.36288 0.01484 6.37771 H 7 0.21275 0.00000 0.78516 0.00209 0.78725 H 8 0.22480 0.00000 0.77363 0.00156 0.77520 H 9 0.26532 0.00000 0.73298 0.00170 0.73468 H 10 0.31383 0.00000 0.68435 0.00183 0.68617 C 11 -0.68011 1.99999 4.66307 0.01705 6.68011 H 12 0.25867 0.00000 0.73979 0.00153 0.74133 H 13 0.31067 0.00000 0.68795 0.00138 0.68933 H 14 0.25867 0.00000 0.73979 0.00153 0.74133 H 15 0.31383 0.00000 0.68435 0.00183 0.68617 H 16 0.26532 0.00000 0.73298 0.00170 0.73468 H 17 0.21275 0.00000 0.78516 0.00209 0.78725 H 18 0.22480 0.00000 0.77363 0.00156 0.77520 H 19 0.20433 0.00000 0.79365 0.00202 0.79567 H 20 0.22184 0.00000 0.77653 0.00164 0.77816 ==================================================================== * Total * 1.00000 13.99990 39.86299 0.13711 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.86299 ( 99.6575% of 40) Natural Minimal Basis 53.86289 ( 99.7461% of 54) Natural Rydberg Basis 0.13711 ( 0.2539% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.35)4p( 0.01) C 2 [core]2s( 1.03)2p( 3.33)4p( 0.01) C 3 [core]2s( 1.04)2p( 3.45)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 2.47)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.45)3p( 0.01)3d( 0.01) C 6 [core]2s( 1.03)2p( 3.33)4p( 0.01) H 7 1s( 0.79) H 8 1s( 0.77) H 9 1s( 0.73) H 10 1s( 0.68) C 11 [core]2s( 1.10)2p( 3.56)3p( 0.01)3d( 0.01) H 12 1s( 0.74) H 13 1s( 0.69) H 14 1s( 0.74) H 15 1s( 0.68) H 16 1s( 0.73) H 17 1s( 0.79) H 18 1s( 0.77) H 19 1s( 0.79) H 20 1s( 0.78) 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 51.18056 2.81944 7 17 0 3 3 4 2 2 1.88 51.86406 2.13594 7 18 0 2 2 3 3 2 1.87 53.20584 0.79416 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.20594 ( 98.015% of 40) ================== ============================= Total Lewis 53.20584 ( 98.529% of 54) ----------------------------------------------------- Valence non-Lewis 0.71712 ( 1.328% of 54) Rydberg non-Lewis 0.07704 ( 0.143% of 54) ================== ============================= Total non-Lewis 0.79416 ( 1.471% 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. (1.99998) 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 11 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. (1.98346) BD ( 1) C 1- C 2 ( 49.49%) 0.7035* C 1 s( 27.73%)p 2.60( 72.15%)d 0.00( 0.12%) 0.0000 0.5265 -0.0109 0.0019 0.0000 -0.3564 -0.0030 -0.0034 -0.0005 0.3076 0.0224 0.0047 -0.0014 0.7062 -0.0225 0.0060 0.0007 -0.0166 0.0059 -0.0201 0.0002 0.0185 -0.0007 -0.0006 0.0009 0.0121 0.0022 ( 50.51%) 0.7107* C 2 s( 28.78%)p 2.47( 71.11%)d 0.00( 0.11%) 0.0000 0.5364 -0.0108 0.0025 0.0003 0.3666 -0.0111 0.0020 0.0011 -0.3199 0.0288 0.0000 -0.0011 -0.6879 -0.0096 -0.0086 0.0010 -0.0054 -0.0016 -0.0231 0.0035 0.0089 0.0040 -0.0004 0.0023 0.0208 -0.0033 9. (1.98346) BD ( 1) C 1- C 6 ( 49.49%) 0.7035* C 1 s( 27.73%)p 2.60( 72.15%)d 0.00( 0.12%) 0.0000 0.5265 -0.0109 0.0019 0.0000 -0.3564 -0.0030 -0.0034 -0.0005 0.3076 0.0224 0.0047 -0.0014 -0.7062 0.0225 -0.0060 -0.0007 -0.0166 0.0059 0.0201 -0.0002 -0.0185 0.0007 -0.0006 0.0009 0.0121 0.0022 ( 50.51%) 0.7107* C 6 s( 28.78%)p 2.47( 71.11%)d 0.00( 0.11%) 0.0000 0.5364 -0.0108 0.0025 0.0003 0.3666 -0.0111 0.0020 0.0011 -0.3199 0.0288 0.0000 -0.0011 0.6879 0.0096 0.0086 -0.0010 -0.0054 -0.0016 0.0231 -0.0035 -0.0089 -0.0040 -0.0004 0.0023 0.0208 -0.0033 10. (1.97890) BD ( 1) C 1- H 19 ( 60.35%) 0.7769* C 1 s( 22.08%)p 3.53( 77.83%)d 0.00( 0.10%) 0.0000 0.4696 0.0143 -0.0012 -0.0003 0.8604 0.0013 -0.0035 0.0011 0.1939 0.0200 -0.0002 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0198 0.0030 -0.0134 -0.0032 ( 39.65%) 0.6297* H 19 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0024 -0.0003 -0.0263 -0.0033 0.0000 11. (1.97577) BD ( 1) C 1- H 20 ( 61.03%) 0.7812* C 1 s( 22.41%)p 3.46( 77.52%)d 0.00( 0.07%) 0.0000 0.4734 0.0049 -0.0023 0.0003 -0.0601 -0.0133 -0.0016 0.0002 -0.8781 -0.0133 0.0086 0.0001 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.0022 -0.0120 -0.0033 ( 38.97%) 0.6243* H 20 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0009 -0.0005 0.0006 0.0257 0.0000 12. (1.97284) BD ( 1) C 2- C 3 ( 47.29%) 0.6877* C 2 s( 26.39%)p 2.78( 73.50%)d 0.00( 0.11%) 0.0000 0.5137 -0.0094 0.0015 -0.0003 0.0020 0.0004 -0.0010 0.0013 0.8567 -0.0098 0.0089 0.0007 0.0029 -0.0290 -0.0009 0.0013 0.0009 -0.0007 -0.0018 0.0021 -0.0064 0.0042 -0.0291 0.0011 -0.0128 -0.0028 ( 52.71%) 0.7260* C 3 s( 29.83%)p 2.35( 70.08%)d 0.00( 0.09%) 0.0000 0.5460 -0.0126 0.0035 -0.0006 -0.0100 0.0099 0.0005 -0.0015 -0.8363 -0.0003 -0.0055 -0.0006 0.0012 -0.0339 -0.0073 0.0001 -0.0008 0.0003 0.0047 -0.0012 0.0113 -0.0034 -0.0253 -0.0005 -0.0092 -0.0046 13. (1.97722) BD ( 1) C 2- H 17 ( 60.71%) 0.7792* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.09%) 0.0000 0.4703 0.0132 -0.0017 -0.0003 -0.8345 -0.0094 0.0032 -0.0004 -0.2798 0.0088 0.0016 -0.0008 0.0519 -0.0138 -0.0012 0.0005 0.0104 0.0035 0.0022 -0.0031 0.0026 -0.0034 0.0231 0.0004 -0.0159 0.0005 ( 39.29%) 0.6268* H 17 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0023 -0.0003 0.0249 0.0100 -0.0031 14. (1.97911) BD ( 1) C 2- H 18 ( 61.20%) 0.7823* C 2 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0000 0.4758 0.0044 -0.0019 0.0003 0.4092 0.0157 -0.0018 0.0000 -0.2880 0.0028 0.0045 -0.0006 0.7225 0.0089 -0.0078 -0.0002 -0.0068 0.0001 0.0202 0.0006 -0.0081 -0.0039 0.0035 0.0008 0.0138 0.0017 ( 38.80%) 0.6229* H 18 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0006 -0.0003 -0.0111 0.0098 -0.0220 15. (1.97808) BD ( 1) C 3- C 4 ( 50.48%) 0.7105* C 3 s( 29.60%)p 2.37( 70.20%)d 0.01( 0.20%) 0.0000 0.5439 -0.0130 -0.0018 0.0008 -0.2104 0.0141 0.0012 -0.0026 0.3565 -0.0153 0.0037 -0.0015 -0.7281 0.0043 -0.0070 -0.0012 -0.0039 -0.0012 0.0151 -0.0004 -0.0285 -0.0025 -0.0067 0.0014 0.0295 -0.0003 ( 49.52%) 0.7037* C 4 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 0.0026 0.0007 -0.0001 0.1214 -0.0043 0.0030 -0.0004 -0.3892 0.0168 -0.0054 0.0005 0.7068 0.0065 0.0043 0.0000 -0.0046 0.0043 0.0068 -0.0003 -0.0167 -0.0015 -0.0036 0.0031 0.0144 -0.0012 16. (1.87006) BD ( 1) C 3- H 15 ( 63.83%) 0.7989* C 3 s( 17.99%)p 4.55( 81.84%)d 0.01( 0.17%) 0.0000 0.4238 0.0166 -0.0028 0.0002 0.8400 0.0056 -0.0039 0.0005 0.2669 0.0044 -0.0009 -0.0007 0.2031 -0.0167 -0.0034 0.0018 0.0268 -0.0010 -0.0081 0.0052 -0.0043 0.0044 0.0205 0.0013 -0.0198 0.0009 ( 36.17%) 0.6014* H 15 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0019 0.0002 -0.0233 -0.0073 -0.0089 17. (1.95826) BD ( 1) C 3- H 16 ( 62.99%) 0.7937* C 3 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0000 0.4749 0.0083 0.0005 -0.0004 -0.4975 -0.0146 0.0002 0.0003 0.3167 0.0141 -0.0002 -0.0015 0.6521 0.0018 -0.0067 -0.0004 -0.0180 0.0010 -0.0147 -0.0039 0.0176 0.0027 0.0022 0.0025 0.0018 0.0029 ( 37.01%) 0.6084* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0019 -0.0005 0.0111 -0.0090 -0.0190 18. (1.97808) BD ( 1) C 4- C 5 ( 49.52%) 0.7037* C 4 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 0.0026 0.0007 -0.0001 0.1214 -0.0043 0.0030 -0.0004 -0.3892 0.0168 -0.0054 0.0005 -0.7068 -0.0065 -0.0043 0.0000 -0.0046 0.0043 -0.0068 0.0003 0.0167 0.0015 -0.0036 0.0031 0.0144 -0.0012 ( 50.48%) 0.7105* C 5 s( 29.60%)p 2.37( 70.20%)d 0.01( 0.20%) 0.0000 0.5439 -0.0130 -0.0018 0.0008 -0.2104 0.0141 0.0012 -0.0026 0.3565 -0.0153 0.0037 -0.0015 0.7281 -0.0043 0.0070 0.0012 -0.0039 -0.0012 -0.0151 0.0004 0.0285 0.0025 -0.0067 0.0014 0.0295 -0.0003 19. (1.98426) BD ( 1) C 4- C 11 ( 50.24%) 0.7088* C 4 s( 33.28%)p 2.00( 66.66%)d 0.00( 0.06%) 0.0000 0.5768 -0.0044 -0.0025 0.0001 -0.2556 0.0010 -0.0013 -0.0010 0.7754 -0.0042 -0.0029 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0032 -0.0102 -0.0066 ( 49.76%) 0.7054* C 11 s( 31.80%)p 2.14( 67.98%)d 0.01( 0.22%) 0.0000 0.5635 -0.0220 -0.0015 0.0003 0.3407 -0.0141 0.0007 0.0027 -0.7504 0.0124 -0.0129 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.0003 -0.0263 0.0000 20. (1.97284) BD ( 1) C 5- C 6 ( 52.71%) 0.7260* C 5 s( 29.83%)p 2.35( 70.08%)d 0.00( 0.09%) 0.0000 0.5460 -0.0126 0.0035 -0.0006 -0.0100 0.0099 0.0005 -0.0015 -0.8363 -0.0003 -0.0055 -0.0006 -0.0012 0.0339 0.0073 -0.0001 -0.0008 0.0003 -0.0047 0.0012 -0.0113 0.0034 -0.0253 -0.0005 -0.0092 -0.0046 ( 47.29%) 0.6877* C 6 s( 26.39%)p 2.78( 73.50%)d 0.00( 0.11%) 0.0000 0.5137 -0.0094 0.0015 -0.0003 0.0020 0.0004 -0.0010 0.0013 0.8567 -0.0098 0.0089 0.0007 -0.0029 0.0290 0.0009 -0.0013 0.0009 -0.0007 0.0018 -0.0021 0.0064 -0.0042 -0.0291 0.0011 -0.0128 -0.0028 21. (1.95826) BD ( 1) C 5- H 9 ( 62.99%) 0.7937* C 5 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0000 0.4749 0.0083 0.0005 -0.0004 -0.4975 -0.0146 0.0002 0.0003 0.3167 0.0141 -0.0002 -0.0015 -0.6521 -0.0018 0.0067 0.0004 -0.0180 0.0010 0.0147 0.0039 -0.0176 -0.0027 0.0022 0.0025 0.0018 0.0029 ( 37.01%) 0.6084* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0019 -0.0005 0.0111 -0.0090 0.0190 22. (1.87006) BD ( 1) C 5- H 10 ( 63.83%) 0.7989* C 5 s( 17.99%)p 4.55( 81.84%)d 0.01( 0.17%) 0.0000 0.4238 0.0166 -0.0028 0.0002 0.8400 0.0056 -0.0039 0.0005 0.2669 0.0044 -0.0009 -0.0007 -0.2031 0.0167 0.0034 -0.0018 0.0268 -0.0010 0.0081 -0.0052 0.0043 -0.0044 0.0205 0.0013 -0.0198 0.0009 ( 36.17%) 0.6014* H 10 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0019 0.0002 -0.0233 -0.0073 0.0089 23. (1.97722) BD ( 1) C 6- H 7 ( 60.71%) 0.7792* C 6 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.09%) 0.0000 0.4703 0.0132 -0.0017 -0.0003 -0.8345 -0.0094 0.0032 -0.0004 -0.2798 0.0088 0.0016 -0.0008 -0.0519 0.0138 0.0012 -0.0005 0.0104 0.0035 -0.0022 0.0031 -0.0026 0.0034 0.0231 0.0004 -0.0159 0.0005 ( 39.29%) 0.6268* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0023 -0.0003 0.0249 0.0100 0.0031 24. (1.97911) BD ( 1) C 6- H 8 ( 61.20%) 0.7823* C 6 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0000 0.4758 0.0044 -0.0019 0.0003 0.4092 0.0157 -0.0018 0.0000 -0.2880 0.0028 0.0045 -0.0006 -0.7225 -0.0089 0.0078 0.0002 -0.0068 0.0001 -0.0202 -0.0006 0.0081 0.0039 0.0035 0.0008 0.0138 0.0017 ( 38.80%) 0.6229* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0006 -0.0003 -0.0111 0.0098 0.0220 25. (1.97027) BD ( 1) C 11- H 12 ( 62.66%) 0.7916* C 11 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0000 0.4908 0.0048 0.0011 0.0000 0.2103 0.0062 0.0010 0.0009 0.4627 -0.0143 -0.0054 -0.0009 -0.7065 -0.0189 0.0000 0.0012 0.0004 0.0029 -0.0142 0.0001 -0.0167 -0.0042 0.0013 -0.0011 0.0225 0.0000 ( 37.34%) 0.6111* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0013 -0.0004 -0.0034 -0.0127 0.0176 26. (1.88842) BD ( 1) C 11- H 13 ( 63.69%) 0.7981* C 11 s( 20.04%)p 3.98( 79.81%)d 0.01( 0.16%) 0.0000 0.4475 0.0117 -0.0011 -0.0003 -0.8904 0.0028 0.0044 0.0000 -0.0699 -0.0202 -0.0027 0.0006 0.0000 0.0000 0.0000 0.0000 0.0257 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0204 0.0041 -0.0209 0.0015 ( 36.31%) 0.6025* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0003 0.0000 0.0234 -0.0007 0.0000 27. (1.97027) BD ( 1) C 11- H 14 ( 62.66%) 0.7916* C 11 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0000 0.4908 0.0048 0.0011 0.0000 0.2103 0.0062 0.0010 0.0009 0.4627 -0.0143 -0.0054 -0.0009 0.7065 0.0189 0.0000 -0.0012 0.0004 0.0029 0.0142 -0.0001 0.0167 0.0042 0.0013 -0.0011 0.0225 0.0000 ( 37.34%) 0.6111* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0013 -0.0004 -0.0034 -0.0127 -0.0176 ---------------- non-Lewis ---------------------------------------------------- 28. (0.44699) LV ( 1) C 4 s( 0.02%)p99.99( 99.97%)d 0.87( 0.02%) 0.0000 0.0074 0.0096 0.0062 0.0000 0.9503 0.0178 -0.0159 -0.0015 0.3082 0.0304 0.0030 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0063 -0.0078 -0.0030 0.0019 29. (0.01178) BD*( 1) C 1- C 2 ( 50.51%) 0.7107* C 1 s( 27.73%)p 2.60( 72.15%)d 0.00( 0.12%) 0.0000 -0.5265 0.0109 -0.0019 0.0000 0.3564 0.0030 0.0034 0.0005 -0.3076 -0.0224 -0.0047 0.0014 -0.7062 0.0225 -0.0060 -0.0007 0.0166 -0.0059 0.0201 -0.0002 -0.0185 0.0007 0.0006 -0.0009 -0.0121 -0.0022 ( 49.49%) -0.7035* C 2 s( 28.78%)p 2.47( 71.11%)d 0.00( 0.11%) 0.0000 -0.5364 0.0108 -0.0025 -0.0003 -0.3666 0.0111 -0.0020 -0.0011 0.3199 -0.0288 0.0000 0.0011 0.6879 0.0096 0.0086 -0.0010 0.0054 0.0016 0.0231 -0.0035 -0.0089 -0.0040 0.0004 -0.0023 -0.0208 0.0033 30. (0.01178) BD*( 1) C 1- C 6 ( 50.51%) 0.7107* C 1 s( 27.73%)p 2.60( 72.15%)d 0.00( 0.12%) 0.0000 -0.5265 0.0109 -0.0019 0.0000 0.3564 0.0030 0.0034 0.0005 -0.3076 -0.0224 -0.0047 0.0014 0.7062 -0.0225 0.0060 0.0007 0.0166 -0.0059 -0.0201 0.0002 0.0185 -0.0007 0.0006 -0.0009 -0.0121 -0.0022 ( 49.49%) -0.7035* C 6 s( 28.78%)p 2.47( 71.11%)d 0.00( 0.11%) 0.0000 -0.5364 0.0108 -0.0025 -0.0003 -0.3666 0.0111 -0.0020 -0.0011 0.3199 -0.0288 0.0000 0.0011 -0.6879 -0.0096 -0.0086 0.0010 0.0054 0.0016 -0.0231 0.0035 0.0089 0.0040 0.0004 -0.0023 -0.0208 0.0033 31. (0.01589) BD*( 1) C 1- H 19 ( 39.65%) 0.6297* C 1 s( 22.08%)p 3.53( 77.83%)d 0.00( 0.10%) 0.0000 -0.4696 -0.0143 0.0012 0.0003 -0.8604 -0.0013 0.0035 -0.0011 -0.1939 -0.0200 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0186 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0030 0.0134 0.0032 ( 60.35%) -0.7769* H 19 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0024 0.0003 0.0263 0.0033 0.0000 32. (0.01153) BD*( 1) C 1- H 20 ( 38.97%) 0.6243* C 1 s( 22.41%)p 3.46( 77.52%)d 0.00( 0.07%) 0.0000 -0.4734 -0.0049 0.0023 -0.0003 0.0601 0.0133 0.0016 -0.0002 0.8781 0.0133 -0.0086 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0014 0.0000 0.0000 0.0000 0.0000 0.0225 0.0022 0.0120 0.0033 ( 61.03%) -0.7812* H 20 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0009 0.0005 -0.0006 -0.0257 0.0000 33. (0.01539) BD*( 1) C 2- C 3 ( 52.71%) 0.7260* C 2 s( 26.39%)p 2.78( 73.50%)d 0.00( 0.11%) 0.0000 -0.5137 0.0094 -0.0015 0.0003 -0.0020 -0.0004 0.0010 -0.0013 -0.8567 0.0098 -0.0089 -0.0007 -0.0029 0.0290 0.0009 -0.0013 -0.0009 0.0007 0.0018 -0.0021 0.0064 -0.0042 0.0291 -0.0011 0.0128 0.0028 ( 47.29%) -0.6877* C 3 s( 29.83%)p 2.35( 70.08%)d 0.00( 0.09%) 0.0000 -0.5460 0.0126 -0.0035 0.0006 0.0100 -0.0099 -0.0005 0.0015 0.8363 0.0003 0.0055 0.0006 -0.0012 0.0339 0.0073 -0.0001 0.0008 -0.0003 -0.0047 0.0012 -0.0113 0.0034 0.0253 0.0005 0.0092 0.0046 34. (0.01473) BD*( 1) C 2- H 17 ( 39.29%) 0.6268* C 2 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.09%) 0.0000 -0.4703 -0.0132 0.0017 0.0003 0.8345 0.0094 -0.0032 0.0004 0.2798 -0.0088 -0.0016 0.0008 -0.0519 0.0138 0.0012 -0.0005 -0.0104 -0.0035 -0.0022 0.0031 -0.0026 0.0034 -0.0231 -0.0004 0.0159 -0.0005 ( 60.71%) -0.7792* H 17 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0023 0.0003 -0.0249 -0.0100 0.0031 35. (0.01015) BD*( 1) C 2- H 18 ( 38.80%) 0.6229* C 2 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0000 -0.4758 -0.0044 0.0019 -0.0003 -0.4092 -0.0157 0.0018 0.0000 0.2880 -0.0028 -0.0045 0.0006 -0.7225 -0.0089 0.0078 0.0002 0.0068 -0.0001 -0.0202 -0.0006 0.0081 0.0039 -0.0035 -0.0008 -0.0138 -0.0017 ( 61.20%) -0.7823* H 18 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0006 0.0003 0.0111 -0.0098 0.0220 36. (0.02629) BD*( 1) C 3- C 4 ( 49.52%) 0.7037* C 3 s( 29.60%)p 2.37( 70.20%)d 0.01( 0.20%) 0.0000 -0.5439 0.0130 0.0018 -0.0008 0.2104 -0.0141 -0.0012 0.0026 -0.3565 0.0153 -0.0037 0.0015 0.7281 -0.0043 0.0070 0.0012 0.0039 0.0012 -0.0151 0.0004 0.0285 0.0025 0.0067 -0.0014 -0.0295 0.0003 ( 50.48%) -0.7105* C 4 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 -0.5772 -0.0026 -0.0007 0.0001 -0.1214 0.0043 -0.0030 0.0004 0.3892 -0.0168 0.0054 -0.0005 -0.7068 -0.0065 -0.0043 0.0000 0.0046 -0.0043 -0.0068 0.0003 0.0167 0.0015 0.0036 -0.0031 -0.0144 0.0012 37. (0.01318) BD*( 1) C 3- H 15 ( 36.17%) 0.6014* C 3 s( 17.99%)p 4.55( 81.84%)d 0.01( 0.17%) 0.0000 -0.4238 -0.0166 0.0028 -0.0002 -0.8400 -0.0056 0.0039 -0.0005 -0.2669 -0.0044 0.0009 0.0007 -0.2031 0.0167 0.0034 -0.0018 -0.0268 0.0010 0.0081 -0.0052 0.0043 -0.0044 -0.0205 -0.0013 0.0198 -0.0009 ( 63.83%) -0.7989* H 15 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0019 -0.0002 0.0233 0.0073 0.0089 38. (0.01376) BD*( 1) C 3- H 16 ( 37.01%) 0.6084* C 3 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0000 -0.4749 -0.0083 -0.0005 0.0004 0.4975 0.0146 -0.0002 -0.0003 -0.3167 -0.0141 0.0002 0.0015 -0.6521 -0.0018 0.0067 0.0004 0.0180 -0.0010 0.0147 0.0039 -0.0176 -0.0027 -0.0022 -0.0025 -0.0018 -0.0029 ( 62.99%) -0.7937* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0019 0.0005 -0.0111 0.0090 0.0190 39. (0.02629) BD*( 1) C 4- C 5 ( 50.48%) 0.7105* C 4 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5772 0.0026 0.0007 -0.0001 0.1214 -0.0043 0.0030 -0.0004 -0.3892 0.0168 -0.0054 0.0005 -0.7068 -0.0065 -0.0043 0.0000 -0.0046 0.0043 -0.0068 0.0003 0.0167 0.0015 -0.0036 0.0031 0.0144 -0.0012 ( 49.52%) -0.7037* C 5 s( 29.60%)p 2.37( 70.20%)d 0.01( 0.20%) 0.0000 0.5439 -0.0130 -0.0018 0.0008 -0.2104 0.0141 0.0012 -0.0026 0.3565 -0.0153 0.0037 -0.0015 0.7281 -0.0043 0.0070 0.0012 -0.0039 -0.0012 -0.0151 0.0004 0.0285 0.0025 -0.0067 0.0014 0.0295 -0.0003 40. (0.01385) BD*( 1) C 4- C 11 ( 49.76%) 0.7054* C 4 s( 33.28%)p 2.00( 66.66%)d 0.00( 0.06%) 0.0000 0.5768 -0.0044 -0.0025 0.0001 -0.2556 0.0010 -0.0013 -0.0010 0.7754 -0.0042 -0.0029 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0032 -0.0102 -0.0066 ( 50.24%) -0.7088* C 11 s( 31.80%)p 2.14( 67.98%)d 0.01( 0.22%) 0.0000 0.5635 -0.0220 -0.0015 0.0003 0.3407 -0.0141 0.0007 0.0027 -0.7504 0.0124 -0.0129 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0295 -0.0003 -0.0263 0.0000 41. (0.01539) BD*( 1) C 5- C 6 ( 47.29%) 0.6877* C 5 s( 29.83%)p 2.35( 70.08%)d 0.00( 0.09%) 0.0000 0.5460 -0.0126 0.0035 -0.0006 -0.0100 0.0099 0.0005 -0.0015 -0.8363 -0.0003 -0.0055 -0.0006 -0.0012 0.0339 0.0073 -0.0001 -0.0008 0.0003 -0.0047 0.0012 -0.0113 0.0034 -0.0253 -0.0005 -0.0092 -0.0046 ( 52.71%) -0.7260* C 6 s( 26.39%)p 2.78( 73.50%)d 0.00( 0.11%) 0.0000 0.5137 -0.0094 0.0015 -0.0003 0.0020 0.0004 -0.0010 0.0013 0.8567 -0.0098 0.0089 0.0007 -0.0029 0.0290 0.0009 -0.0013 0.0009 -0.0007 0.0018 -0.0021 0.0064 -0.0042 -0.0291 0.0011 -0.0128 -0.0028 42. (0.01376) BD*( 1) C 5- H 9 ( 37.01%) 0.6084* C 5 s( 22.56%)p 3.43( 77.35%)d 0.00( 0.09%) 0.0000 -0.4749 -0.0083 -0.0005 0.0004 0.4975 0.0146 -0.0002 -0.0003 -0.3167 -0.0141 0.0002 0.0015 0.6521 0.0018 -0.0067 -0.0004 0.0180 -0.0010 -0.0147 -0.0039 0.0176 0.0027 -0.0022 -0.0025 -0.0018 -0.0029 ( 62.99%) -0.7937* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0019 0.0005 -0.0111 0.0090 -0.0190 43. (0.01318) BD*( 1) C 5- H 10 ( 36.17%) 0.6014* C 5 s( 17.99%)p 4.55( 81.84%)d 0.01( 0.17%) 0.0000 -0.4238 -0.0166 0.0028 -0.0002 -0.8400 -0.0056 0.0039 -0.0005 -0.2669 -0.0044 0.0009 0.0007 0.2031 -0.0167 -0.0034 0.0018 -0.0268 0.0010 -0.0081 0.0052 -0.0043 0.0044 -0.0205 -0.0013 0.0198 -0.0009 ( 63.83%) -0.7989* H 10 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0019 -0.0002 0.0233 0.0073 -0.0089 44. (0.01473) BD*( 1) C 6- H 7 ( 39.29%) 0.6268* C 6 s( 22.13%)p 3.51( 77.77%)d 0.00( 0.09%) 0.0000 -0.4703 -0.0132 0.0017 0.0003 0.8345 0.0094 -0.0032 0.0004 0.2798 -0.0088 -0.0016 0.0008 0.0519 -0.0138 -0.0012 0.0005 -0.0104 -0.0035 0.0022 -0.0031 0.0026 -0.0034 -0.0231 -0.0004 0.0159 -0.0005 ( 60.71%) -0.7792* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0023 0.0003 -0.0249 -0.0100 -0.0031 45. (0.01015) BD*( 1) C 6- H 8 ( 38.80%) 0.6229* C 6 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0000 -0.4758 -0.0044 0.0019 -0.0003 -0.4092 -0.0157 0.0018 0.0000 0.2880 -0.0028 -0.0045 0.0006 0.7225 0.0089 -0.0078 -0.0002 0.0068 -0.0001 0.0202 0.0006 -0.0081 -0.0039 -0.0035 -0.0008 -0.0138 -0.0017 ( 61.20%) -0.7823* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0006 0.0003 0.0111 -0.0098 -0.0220 46. (0.00700) BD*( 1) C 11- H 12 ( 37.34%) 0.6111* C 11 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0000 -0.4908 -0.0048 -0.0011 0.0000 -0.2103 -0.0062 -0.0010 -0.0009 -0.4627 0.0143 0.0054 0.0009 0.7065 0.0189 0.0000 -0.0012 -0.0004 -0.0029 0.0142 -0.0001 0.0167 0.0042 -0.0013 0.0011 -0.0225 0.0000 ( 62.66%) -0.7916* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0013 0.0004 0.0034 0.0127 -0.0176 47. (0.00429) BD*( 1) C 11- H 13 ( 36.31%) 0.6025* C 11 s( 20.04%)p 3.98( 79.81%)d 0.01( 0.16%) 0.0000 -0.4475 -0.0117 0.0011 0.0003 0.8904 -0.0028 -0.0044 0.0000 0.0699 0.0202 0.0027 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0257 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0041 0.0209 -0.0015 ( 63.69%) -0.7981* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0003 0.0000 -0.0234 0.0007 0.0000 48. (0.00700) BD*( 1) C 11- H 14 ( 37.34%) 0.6111* C 11 s( 24.09%)p 3.15( 75.81%)d 0.00( 0.10%) 0.0000 -0.4908 -0.0048 -0.0011 0.0000 -0.2103 -0.0062 -0.0010 -0.0009 -0.4627 0.0143 0.0054 0.0009 -0.7065 -0.0189 0.0000 0.0012 -0.0004 -0.0029 -0.0142 0.0001 -0.0167 -0.0042 -0.0013 0.0011 -0.0225 0.0000 ( 62.66%) -0.7916* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0013 0.0004 0.0034 0.0127 0.0176 49. (0.00392) RY ( 1) C 1 s( 4.16%)p21.70( 90.25%)d 1.35( 5.60%) 0.0000 -0.0159 0.2016 0.0254 0.0075 -0.0144 0.4327 0.0908 0.0265 -0.0304 0.8367 -0.0554 0.0447 0.0000 0.0000 0.0000 0.0000 0.1213 -0.0533 0.0000 0.0000 0.0000 0.0000 0.1765 0.0820 0.0225 -0.0045 50. (0.00133) RY ( 2) C 1 s( 7.34%)p 8.26( 60.65%)d 4.36( 32.01%) 0.0000 0.0206 0.2686 0.0293 0.0004 -0.0198 0.6280 0.0894 0.0577 0.0181 -0.4442 -0.0385 -0.0347 0.0000 0.0000 0.0000 0.0000 0.1907 -0.2838 0.0000 0.0000 0.0000 0.0000 -0.0492 0.1146 -0.2309 -0.3665 51. (0.00054) RY ( 3) C 1 s( 0.00%)p 1.00( 92.15%)d 0.09( 7.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0247 0.8937 0.1297 -0.3246 0.0000 0.0000 -0.1834 -0.1808 -0.0788 0.0777 0.0000 0.0000 0.0000 0.0000 52. (0.00032) RY ( 4) C 1 s( 0.00%)p 1.00( 59.06%)d 0.69( 40.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0298 -0.0515 0.7196 0.2633 0.0000 0.0000 -0.3968 0.1211 0.4103 0.2624 0.0000 0.0000 0.0000 0.0000 53. (0.00021) RY ( 5) C 1 s( 0.00%)p 1.00( 4.23%)d22.62( 95.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.0510 -0.1077 -0.1673 0.0000 0.0000 0.1482 0.6865 -0.1769 0.6582 0.0000 0.0000 0.0000 0.0000 54. (0.00020) RY ( 6) C 1 s( 53.32%)p 0.28( 14.97%)d 0.59( 31.70%) 0.0000 -0.0059 0.6021 0.4128 -0.0154 0.0032 -0.2049 0.0164 -0.2709 0.0140 0.1126 0.0698 -0.1277 0.0000 0.0000 0.0000 0.0000 -0.1867 -0.0477 0.0000 0.0000 0.0000 0.0000 -0.5065 -0.1284 -0.0764 -0.0313 55. (0.00013) RY ( 7) C 1 s( 12.86%)p 3.53( 45.35%)d 3.25( 41.79%) 0.0000 -0.0057 0.2904 -0.2065 -0.0399 -0.0050 -0.2610 -0.2879 0.3959 -0.0019 0.0528 0.1602 -0.3424 0.0000 0.0000 0.0000 0.0000 0.0988 -0.2055 0.0000 0.0000 0.0000 0.0000 0.1325 -0.0305 0.4348 -0.3980 56. (0.00007) RY ( 8) C 1 s( 5.44%)p 9.58( 52.08%)d 7.81( 42.48%) 57. (0.00003) RY ( 9) C 1 s( 0.00%)p 1.00( 59.25%)d 0.69( 40.75%) 58. (0.00003) RY (10) C 1 s( 8.99%)p 3.68( 33.11%)d 6.44( 57.90%) 59. (0.00001) RY (11) C 1 s( 0.00%)p 1.00( 4.26%)d22.45( 95.74%) 60. (0.00000) RY (12) C 1 s( 60.06%)p 0.21( 12.68%)d 0.45( 27.26%) 61. (0.00000) RY (13) C 1 s( 0.00%)p 1.00( 43.37%)d 1.31( 56.63%) 62. (0.00000) RY (14) C 1 s( 24.37%)p 1.04( 25.29%)d 2.07( 50.35%) 63. (0.00000) RY (15) C 1 s( 0.27%)p99.99( 47.22%)d99.99( 52.50%) 64. (0.00000) RY (16) C 1 s( 15.74%)p 2.51( 39.54%)d 2.84( 44.72%) 65. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 37.82%)d 1.64( 62.18%) 66. (0.00000) RY (18) C 1 s( 15.39%)p 3.11( 47.88%)d 2.39( 36.73%) 67. (0.00000) RY (19) C 1 s( 68.90%)p 0.15( 10.34%)d 0.30( 20.75%) 68. (0.00000) RY (20) C 1 s( 3.31%)p 9.36( 30.98%)d19.86( 65.71%) 69. (0.00000) RY (21) C 1 s( 1.26%)p44.59( 56.41%)d33.46( 42.33%) 70. (0.00000) RY (22) C 1 s( 18.62%)p 1.80( 33.48%)d 2.57( 47.90%) 71. (0.00449) RY ( 1) C 2 s( 3.80%)p24.20( 92.06%)d 1.09( 4.13%) 0.0000 -0.0179 0.1930 0.0217 0.0042 0.0223 -0.6228 -0.0633 -0.0341 -0.0074 0.1700 -0.0280 0.0214 0.0215 -0.7010 0.0652 -0.0283 0.0548 0.0173 -0.0210 -0.0736 0.0494 0.0627 0.0866 -0.0083 -0.1260 -0.0486 72. (0.00156) RY ( 2) C 2 s( 3.51%)p19.63( 68.87%)d 7.87( 27.62%) 0.0000 0.0163 0.1862 0.0021 0.0117 0.0102 -0.5757 0.0037 -0.0488 0.0196 -0.1844 -0.1630 -0.0690 -0.0074 0.5375 0.0012 -0.0075 0.0603 0.2272 0.1188 -0.1366 0.0502 -0.3809 0.1875 0.0684 -0.0102 0.0245 73. (0.00061) RY ( 3) C 2 s( 2.30%)p36.82( 84.64%)d 5.68( 13.06%) 0.0000 0.0081 0.1249 0.0852 -0.0076 0.0081 0.1830 -0.0098 -0.0499 -0.0106 -0.7589 -0.2334 0.2540 -0.0155 -0.2996 -0.0303 0.1561 -0.0634 -0.0018 -0.0208 -0.1091 -0.1226 -0.0599 0.2523 0.1042 0.0891 0.1146 74. (0.00033) RY ( 4) C 2 s( 25.53%)p 1.54( 39.35%)d 1.38( 35.12%) 0.0000 -0.0041 0.4530 0.2226 -0.0231 -0.0066 0.1119 0.0580 0.1782 0.0219 0.2542 -0.3909 -0.1787 0.0033 0.0028 -0.2759 -0.1408 -0.0526 0.2487 -0.1127 0.1725 -0.1269 0.2016 0.1232 -0.0168 0.3579 0.2092 75. (0.00021) RY ( 5) C 2 s( 2.99%)p 7.77( 23.21%)d24.69( 73.80%) 0.0000 0.0014 0.1625 -0.0589 0.0026 0.0004 0.1648 -0.0848 0.1273 0.0173 0.1922 -0.2486 -0.1515 -0.0017 -0.0175 0.1643 -0.1795 -0.1257 -0.6231 0.0129 -0.3060 0.0679 -0.3025 0.2573 0.1269 0.1096 -0.2230 76. (0.00016) RY ( 6) C 2 s( 19.68%)p 2.28( 44.81%)d 1.81( 35.52%) 0.0000 0.0040 0.2362 0.3733 0.0398 -0.0014 -0.0314 -0.1326 0.2449 -0.0044 0.0098 0.2175 0.3994 -0.0160 0.0842 0.3601 -0.1600 0.0964 -0.0635 0.3300 0.1114 -0.3820 -0.0169 -0.1019 -0.1746 0.1168 -0.1407 77. (0.00011) RY ( 7) C 2 s( 24.69%)p 1.17( 28.94%)d 1.88( 46.37%) 0.0000 -0.0047 0.4450 0.2197 -0.0259 -0.0004 0.0196 -0.1748 -0.0843 -0.0105 -0.0369 0.3480 0.0068 0.0024 0.0384 -0.3402 0.1073 -0.1778 -0.1528 -0.3552 0.0598 -0.0388 -0.2489 -0.3143 0.2461 -0.2312 -0.0522 78. (0.00009) RY ( 8) C 2 s( 11.97%)p 2.34( 27.99%)d 5.02( 60.05%) 79. (0.00003) RY ( 9) C 2 s( 10.56%)p 5.56( 58.66%)d 2.92( 30.78%) 80. (0.00002) RY (10) C 2 s( 1.44%)p 8.05( 11.59%)d60.42( 86.97%) 81. (0.00001) RY (11) C 2 s( 16.13%)p 0.96( 15.43%)d 4.24( 68.43%) 82. (0.00001) RY (12) C 2 s( 3.46%)p13.13( 45.45%)d14.75( 51.09%) 83. (0.00000) RY (13) C 2 s( 7.58%)p 4.42( 33.52%)d 7.77( 58.90%) 84. (0.00000) RY (14) C 2 s( 17.39%)p 3.75( 65.16%)d 1.00( 17.45%) 85. (0.00000) RY (15) C 2 s( 1.46%)p11.07( 16.14%)d56.50( 82.40%) 86. (0.00000) RY (16) C 2 s( 6.93%)p 6.31( 43.74%)d 7.12( 49.32%) 87. (0.00000) RY (17) C 2 s( 23.30%)p 0.34( 8.01%)d 2.95( 68.69%) 88. (0.00000) RY (18) C 2 s( 28.98%)p 0.91( 26.51%)d 1.54( 44.51%) 89. (0.00000) RY (19) C 2 s( 22.23%)p 1.24( 27.49%)d 2.26( 50.28%) 90. (0.00000) RY (20) C 2 s( 16.13%)p 2.68( 43.19%)d 2.52( 40.68%) 91. (0.00000) RY (21) C 2 s( 12.51%)p 3.79( 47.48%)d 3.20( 40.01%) 92. (0.00000) RY (22) C 2 s( 37.48%)p 1.28( 48.09%)d 0.39( 14.43%) 93. (0.00673) RY ( 1) C 3 s( 0.41%)p99.99( 95.73%)d 9.50( 3.87%) 0.0000 0.0143 0.0610 0.0084 -0.0087 0.0152 -0.5208 -0.0161 -0.0138 -0.0155 0.6710 -0.0614 -0.0098 -0.0247 0.4780 -0.0407 0.0123 -0.0704 0.0078 0.0080 -0.0512 0.0557 0.0996 -0.0474 0.0740 0.0102 0.1005 94. (0.00152) RY ( 2) C 3 s( 15.13%)p 4.37( 66.13%)d 1.24( 18.73%) 0.0000 -0.0058 0.3889 0.0055 -0.0006 -0.0255 0.5081 0.0971 0.0605 0.0020 0.5498 0.0368 -0.0380 -0.0168 -0.2681 0.1099 -0.0101 0.1222 0.2465 -0.0138 0.0205 -0.0536 0.0846 0.1437 0.0371 -0.2187 0.1765 95. (0.00071) RY ( 3) C 3 s( 1.89%)p33.95( 64.11%)d18.00( 34.00%) 0.0000 0.0140 0.1035 0.0890 -0.0071 -0.0051 0.2612 0.1113 0.0312 -0.0061 -0.2247 -0.4163 0.0072 -0.0112 0.5157 0.2562 0.0626 0.1459 0.0593 -0.2645 0.1026 0.3212 0.3108 0.0143 0.0076 -0.1511 -0.1084 96. (0.00046) RY ( 4) C 3 s( 3.28%)p17.94( 58.90%)d11.52( 37.82%) 0.0000 -0.0103 -0.1264 0.1291 -0.0089 0.0093 0.4245 -0.1411 0.0401 0.0130 0.1371 -0.2293 -0.0400 0.0181 0.1725 -0.5329 -0.0029 0.0923 -0.1089 0.4028 -0.0752 0.1612 -0.1397 -0.3054 0.1786 0.1154 -0.0769 97. (0.00031) RY ( 5) C 3 s( 42.29%)p 0.32( 13.68%)d 1.04( 44.04%) 0.0000 0.0003 0.4369 0.4787 0.0529 0.0028 -0.1363 0.0610 -0.0586 -0.0020 -0.0184 0.0407 -0.2788 -0.0167 -0.1655 0.0588 0.0119 -0.0298 -0.2237 0.0645 0.0237 0.4475 -0.1560 0.2003 -0.0059 0.3301 -0.1048 98. (0.00021) RY ( 6) C 3 s( 3.28%)p12.85( 42.11%)d16.67( 54.61%) 0.0000 -0.0084 -0.0968 0.1485 0.0357 0.0057 -0.1238 0.0811 -0.1085 0.0296 0.0327 -0.3287 -0.3546 -0.0107 -0.3352 0.1973 0.0159 -0.2576 -0.1354 -0.0193 -0.0969 0.0224 0.0537 -0.5226 0.0717 -0.4036 0.0847 99. (0.00013) RY ( 7) C 3 s( 30.08%)p 0.55( 16.56%)d 1.77( 53.35%) 0.0000 -0.0025 0.5444 0.0640 -0.0177 -0.0134 -0.1825 0.1229 0.0140 -0.0109 -0.2084 -0.1028 0.0327 0.0131 0.0129 -0.1918 0.1567 0.3300 -0.1121 0.1083 -0.0811 -0.5143 0.2689 -0.2274 0.0441 0.0533 -0.0206 100. (0.00010) RY ( 8) C 3 s( 7.66%)p 3.20( 24.49%)d 8.86( 67.86%) 0.0000 0.0062 0.0893 0.2612 -0.0178 0.0087 0.1546 -0.2567 -0.0326 -0.0100 -0.0582 0.0483 0.2095 0.0130 0.1594 0.2154 -0.1796 -0.5102 -0.2564 0.3777 0.1776 -0.2494 0.2656 0.1581 0.0747 -0.0802 0.0925 101. (0.00009) RY ( 9) C 3 s( 10.49%)p 6.82( 71.53%)d 1.71( 17.98%) 102. (0.00004) RY (10) C 3 s( 19.76%)p 1.02( 20.06%)d 3.05( 60.18%) 103. (0.00003) RY (11) C 3 s( 1.65%)p34.47( 56.93%)d25.07( 41.41%) 104. (0.00002) RY (12) C 3 s( 21.69%)p 0.73( 15.94%)d 2.88( 62.37%) 105. (0.00001) RY (13) C 3 s( 6.90%)p 7.68( 52.97%)d 5.82( 40.14%) 106. (0.00000) RY (14) C 3 s( 2.30%)p23.62( 54.25%)d18.92( 43.45%) 107. (0.00000) RY (15) C 3 s( 3.36%)p12.58( 42.33%)d16.14( 54.31%) 108. (0.00000) RY (16) C 3 s( 29.77%)p 1.40( 41.81%)d 0.95( 28.42%) 109. (0.00000) RY (17) C 3 s( 3.71%)p14.61( 54.25%)d11.32( 42.03%) 110. (0.00000) RY (18) C 3 s( 1.40%)p 6.34( 8.90%)d63.85( 89.69%) 111. (0.00000) RY (19) C 3 s( 58.42%)p 0.35( 20.38%)d 0.36( 21.20%) 112. (0.00000) RY (20) C 3 s( 11.09%)p 2.11( 23.40%)d 5.91( 65.51%) 113. (0.00000) RY (21) C 3 s( 2.80%)p 9.65( 27.06%)d25.02( 70.14%) 114. (0.00000) RY (22) C 3 s( 22.65%)p 1.28( 29.00%)d 2.13( 48.35%) 115. (0.00367) RY ( 1) C 4 s( 0.70%)p99.99( 91.49%)d11.17( 7.81%) 0.0000 -0.0141 0.0328 0.0755 0.0044 -0.0328 -0.2190 -0.0093 0.0142 0.0137 0.9302 -0.0142 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0686 -0.0243 0.0000 0.0000 0.0000 0.0000 0.1893 -0.0456 0.1443 0.1186 116. (0.00297) RY ( 2) C 4 s( 0.00%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.9862 0.0903 0.0194 0.0000 0.0000 -0.1230 0.0032 0.0519 -0.0321 0.0000 0.0000 0.0000 0.0000 117. (0.00137) RY ( 3) C 4 s( 55.91%)p 0.11( 6.15%)d 0.68( 37.94%) 0.0000 0.0130 0.7415 0.0951 0.0026 -0.0136 0.1452 0.0749 -0.0021 0.0006 -0.1092 0.1379 -0.0606 0.0000 0.0000 0.0000 0.0000 -0.0970 -0.2575 0.0000 0.0000 0.0000 0.0000 0.4697 -0.2123 -0.0977 0.1688 118. (0.00074) RY ( 4) C 4 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0362 -0.5461 -0.0536 0.0000 0.0000 -0.0725 -0.2169 0.5103 0.6201 0.0000 0.0000 0.0000 0.0000 119. (0.00064) RY ( 5) C 4 s( 26.74%)p 2.13( 56.95%)d 0.61( 16.31%) 0.0000 0.0018 -0.2603 0.4466 -0.0111 -0.0099 0.5966 0.1303 0.0247 0.0005 0.0252 -0.4380 -0.0591 0.0000 0.0000 0.0000 0.0000 -0.0303 0.1079 0.0000 0.0000 0.0000 0.0000 0.2124 0.0529 0.0379 0.3181 120. (0.00052) RY ( 6) C 4 s( 35.76%)p 0.39( 14.05%)d 1.40( 50.19%) 0.0000 0.0056 -0.3158 0.5077 0.0063 -0.0035 -0.0087 -0.1350 -0.0573 -0.0131 0.0602 0.3180 0.1184 0.0000 0.0000 0.0000 0.0000 -0.2441 -0.2393 0.0000 0.0000 0.0000 0.0000 0.1450 -0.1911 -0.4108 -0.3984 121. (0.00045) RY ( 7) C 4 s( 0.00%)p 1.00( 2.26%)d43.27( 97.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0953 0.0076 0.1160 0.0000 0.0000 0.9392 -0.0037 0.2863 -0.1158 0.0000 0.0000 0.0000 0.0000 122. (0.00021) RY ( 8) C 4 s( 2.50%)p15.47( 38.75%)d23.45( 58.74%) 0.0000 0.0131 -0.0360 0.1345 0.0740 -0.0134 0.2624 -0.1596 0.1298 -0.0057 0.0360 0.4770 -0.2176 0.0000 0.0000 0.0000 0.0000 0.6417 -0.1233 0.0000 0.0000 0.0000 0.0000 -0.2716 -0.0756 -0.0944 0.2685 123. (0.00014) RY ( 9) C 4 s( 16.77%)p 0.70( 11.79%)d 4.26( 71.44%) 0.0000 -0.0090 0.3227 0.2479 -0.0453 -0.0116 0.2411 -0.1039 -0.0128 0.0034 0.0627 -0.2070 0.0431 0.0000 0.0000 0.0000 0.0000 0.2218 0.0645 0.0000 0.0000 0.0000 0.0000 -0.2416 -0.2123 0.4033 -0.6285 124. (0.00004) RY (10) C 4 s( 0.00%)p 1.00( 4.69%)d20.32( 95.31%) 125. (0.00003) RY (11) C 4 s( 20.32%)p 1.43( 28.99%)d 2.49( 50.69%) 126. (0.00002) RY (12) C 4 s( 0.00%)p 1.00( 9.85%)d 9.16( 90.15%) 127. (0.00001) RY (13) C 4 s( 0.00%)p 1.00( 76.01%)d 0.32( 23.99%) 128. (0.00001) RY (14) C 4 s( 4.98%)p 2.50( 12.43%)d16.58( 82.59%) 129. (0.00000) RY (15) C 4 s( 7.94%)p 4.93( 39.13%)d 6.67( 52.93%) 130. (0.00000) RY (16) C 4 s( 9.45%)p 1.26( 11.93%)d 8.32( 78.62%) 131. (0.00000) RY (17) C 4 s( 36.62%)p 1.60( 58.45%)d 0.13( 4.92%) 132. (0.00000) RY (18) C 4 s( 1.60%)p56.79( 91.06%)d 4.58( 7.34%) 133. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 78.87%)d 0.27( 21.13%) 134. (0.00000) RY (20) C 4 s( 52.68%)p 0.62( 32.82%)d 0.28( 14.49%) 135. (0.00000) RY (21) C 4 s( 27.85%)p 1.14( 31.81%)d 1.45( 40.34%) 136. (0.00000) RY (22) C 4 s( 0.25%)p99.99( 74.24%)d99.99( 25.51%) 137. (0.00673) RY ( 1) C 5 s( 0.41%)p99.99( 95.73%)d 9.50( 3.87%) 0.0000 0.0143 0.0610 0.0084 -0.0087 0.0152 -0.5208 -0.0161 -0.0138 -0.0155 0.6710 -0.0614 -0.0098 0.0247 -0.4780 0.0407 -0.0123 -0.0704 0.0078 -0.0080 0.0512 -0.0557 -0.0996 -0.0474 0.0740 0.0102 0.1005 138. (0.00152) RY ( 2) C 5 s( 15.13%)p 4.37( 66.13%)d 1.24( 18.73%) 0.0000 -0.0058 0.3889 0.0055 -0.0006 -0.0255 0.5081 0.0971 0.0605 0.0020 0.5498 0.0368 -0.0380 0.0168 0.2681 -0.1099 0.0101 0.1222 0.2465 0.0138 -0.0205 0.0536 -0.0846 0.1437 0.0371 -0.2187 0.1765 139. (0.00071) RY ( 3) C 5 s( 1.89%)p33.95( 64.11%)d18.00( 34.00%) 0.0000 0.0140 0.1035 0.0890 -0.0071 -0.0051 0.2612 0.1113 0.0312 -0.0061 -0.2247 -0.4163 0.0072 0.0112 -0.5157 -0.2562 -0.0626 0.1459 0.0593 0.2645 -0.1026 -0.3212 -0.3108 0.0143 0.0076 -0.1511 -0.1084 140. (0.00046) RY ( 4) C 5 s( 3.28%)p17.94( 58.90%)d11.52( 37.82%) 0.0000 -0.0103 -0.1264 0.1291 -0.0089 0.0093 0.4245 -0.1411 0.0401 0.0130 0.1371 -0.2293 -0.0400 -0.0181 -0.1725 0.5329 0.0029 0.0923 -0.1089 -0.4028 0.0752 -0.1612 0.1397 -0.3054 0.1786 0.1154 -0.0769 141. (0.00031) RY ( 5) C 5 s( 42.29%)p 0.32( 13.68%)d 1.04( 44.04%) 0.0000 0.0003 0.4369 0.4787 0.0529 0.0028 -0.1363 0.0610 -0.0586 -0.0020 -0.0184 0.0407 -0.2788 0.0167 0.1655 -0.0588 -0.0119 -0.0298 -0.2237 -0.0645 -0.0237 -0.4475 0.1560 0.2003 -0.0059 0.3301 -0.1048 142. (0.00021) RY ( 6) C 5 s( 3.28%)p12.85( 42.11%)d16.67( 54.61%) 0.0000 -0.0084 -0.0968 0.1485 0.0357 0.0057 -0.1238 0.0811 -0.1085 0.0296 0.0327 -0.3287 -0.3546 0.0107 0.3352 -0.1973 -0.0159 -0.2576 -0.1354 0.0193 0.0969 -0.0224 -0.0537 -0.5226 0.0717 -0.4036 0.0847 143. (0.00013) RY ( 7) C 5 s( 30.08%)p 0.55( 16.56%)d 1.77( 53.35%) 0.0000 -0.0025 0.5444 0.0640 -0.0177 -0.0134 -0.1825 0.1229 0.0140 -0.0109 -0.2084 -0.1028 0.0327 -0.0131 -0.0129 0.1918 -0.1567 0.3300 -0.1121 -0.1083 0.0811 0.5143 -0.2689 -0.2274 0.0441 0.0533 -0.0206 144. (0.00010) RY ( 8) C 5 s( 7.66%)p 3.20( 24.49%)d 8.86( 67.86%) 0.0000 0.0062 0.0893 0.2612 -0.0178 0.0087 0.1546 -0.2567 -0.0326 -0.0100 -0.0582 0.0483 0.2095 -0.0130 -0.1594 -0.2154 0.1796 -0.5102 -0.2564 -0.3777 -0.1776 0.2494 -0.2656 0.1581 0.0747 -0.0802 0.0925 145. (0.00009) RY ( 9) C 5 s( 10.49%)p 6.82( 71.53%)d 1.71( 17.98%) 146. (0.00004) RY (10) C 5 s( 19.76%)p 1.02( 20.06%)d 3.05( 60.18%) 147. (0.00003) RY (11) C 5 s( 1.65%)p34.47( 56.93%)d25.07( 41.41%) 148. (0.00002) RY (12) C 5 s( 21.69%)p 0.73( 15.94%)d 2.88( 62.37%) 149. (0.00001) RY (13) C 5 s( 6.90%)p 7.68( 52.97%)d 5.82( 40.14%) 150. (0.00000) RY (14) C 5 s( 2.30%)p23.62( 54.25%)d18.92( 43.45%) 151. (0.00000) RY (15) C 5 s( 3.36%)p12.58( 42.33%)d16.14( 54.31%) 152. (0.00000) RY (16) C 5 s( 29.77%)p 1.40( 41.81%)d 0.95( 28.42%) 153. (0.00000) RY (17) C 5 s( 3.71%)p14.61( 54.25%)d11.32( 42.03%) 154. (0.00000) RY (18) C 5 s( 1.41%)p 6.31( 8.89%)d63.70( 89.70%) 155. (0.00000) RY (19) C 5 s( 58.42%)p 0.35( 20.38%)d 0.36( 21.20%) 156. (0.00000) RY (20) C 5 s( 11.09%)p 2.11( 23.41%)d 5.91( 65.51%) 157. (0.00000) RY (21) C 5 s( 2.80%)p 9.65( 27.06%)d25.02( 70.14%) 158. (0.00000) RY (22) C 5 s( 22.65%)p 1.28( 29.00%)d 2.13( 48.35%) 159. (0.00449) RY ( 1) C 6 s( 3.80%)p24.20( 92.06%)d 1.09( 4.13%) 0.0000 -0.0179 0.1930 0.0217 0.0042 0.0223 -0.6228 -0.0633 -0.0341 -0.0074 0.1700 -0.0280 0.0214 -0.0215 0.7010 -0.0652 0.0283 0.0548 0.0173 0.0210 0.0736 -0.0494 -0.0627 0.0866 -0.0083 -0.1260 -0.0486 160. (0.00156) RY ( 2) C 6 s( 3.51%)p19.63( 68.87%)d 7.87( 27.62%) 0.0000 0.0163 0.1862 0.0021 0.0117 0.0102 -0.5757 0.0037 -0.0488 0.0196 -0.1844 -0.1630 -0.0690 0.0074 -0.5375 -0.0012 0.0075 0.0603 0.2272 -0.1188 0.1366 -0.0502 0.3809 0.1875 0.0684 -0.0102 0.0245 161. (0.00061) RY ( 3) C 6 s( 2.30%)p36.82( 84.64%)d 5.68( 13.06%) 0.0000 0.0081 0.1249 0.0852 -0.0076 0.0081 0.1830 -0.0098 -0.0499 -0.0106 -0.7589 -0.2334 0.2540 0.0155 0.2996 0.0303 -0.1561 -0.0634 -0.0018 0.0208 0.1091 0.1226 0.0599 0.2523 0.1042 0.0891 0.1146 162. (0.00033) RY ( 4) C 6 s( 25.53%)p 1.54( 39.35%)d 1.38( 35.12%) 0.0000 -0.0041 0.4530 0.2226 -0.0231 -0.0066 0.1119 0.0580 0.1782 0.0219 0.2542 -0.3909 -0.1787 -0.0033 -0.0028 0.2759 0.1408 -0.0526 0.2487 0.1127 -0.1725 0.1269 -0.2016 0.1232 -0.0168 0.3579 0.2092 163. (0.00021) RY ( 5) C 6 s( 2.99%)p 7.77( 23.21%)d24.69( 73.80%) 0.0000 0.0014 0.1625 -0.0589 0.0026 0.0004 0.1648 -0.0848 0.1273 0.0173 0.1922 -0.2486 -0.1515 0.0017 0.0175 -0.1643 0.1795 -0.1257 -0.6231 -0.0129 0.3060 -0.0679 0.3025 0.2573 0.1269 0.1096 -0.2230 164. (0.00016) RY ( 6) C 6 s( 19.68%)p 2.28( 44.81%)d 1.81( 35.52%) 0.0000 0.0040 0.2362 0.3733 0.0398 -0.0014 -0.0314 -0.1326 0.2449 -0.0044 0.0098 0.2175 0.3994 0.0160 -0.0842 -0.3601 0.1600 0.0964 -0.0635 -0.3300 -0.1114 0.3820 0.0169 -0.1019 -0.1746 0.1168 -0.1407 165. (0.00011) RY ( 7) C 6 s( 24.69%)p 1.17( 28.94%)d 1.88( 46.37%) 0.0000 -0.0047 0.4450 0.2197 -0.0259 -0.0004 0.0196 -0.1748 -0.0843 -0.0105 -0.0369 0.3480 0.0068 -0.0024 -0.0384 0.3402 -0.1073 -0.1778 -0.1528 0.3552 -0.0598 0.0388 0.2489 -0.3143 0.2461 -0.2312 -0.0522 166. (0.00009) RY ( 8) C 6 s( 11.97%)p 2.34( 27.99%)d 5.02( 60.05%) 167. (0.00003) RY ( 9) C 6 s( 10.56%)p 5.56( 58.66%)d 2.92( 30.78%) 168. (0.00002) RY (10) C 6 s( 1.44%)p 8.05( 11.59%)d60.42( 86.97%) 169. (0.00001) RY (11) C 6 s( 16.13%)p 0.96( 15.43%)d 4.24( 68.43%) 170. (0.00001) RY (12) C 6 s( 3.46%)p13.13( 45.45%)d14.75( 51.09%) 171. (0.00000) RY (13) C 6 s( 7.58%)p 4.42( 33.52%)d 7.77( 58.90%) 172. (0.00000) RY (14) C 6 s( 17.39%)p 3.75( 65.16%)d 1.00( 17.45%) 173. (0.00000) RY (15) C 6 s( 1.46%)p11.07( 16.14%)d56.50( 82.40%) 174. (0.00000) RY (16) C 6 s( 6.93%)p 6.31( 43.76%)d 7.11( 49.31%) 175. (0.00000) RY (17) C 6 s( 23.30%)p 0.34( 8.01%)d 2.95( 68.69%) 176. (0.00000) RY (18) C 6 s( 28.96%)p 0.92( 26.52%)d 1.54( 44.52%) 177. (0.00000) RY (19) C 6 s( 22.23%)p 1.24( 27.49%)d 2.26( 50.28%) 178. (0.00000) RY (20) C 6 s( 16.13%)p 2.68( 43.19%)d 2.52( 40.68%) 179. (0.00000) RY (21) C 6 s( 12.51%)p 3.79( 47.48%)d 3.20( 40.01%) 180. (0.00000) RY (22) C 6 s( 37.50%)p 1.28( 48.06%)d 0.38( 14.43%) 181. (0.00129) RY ( 1) H 7 s( 99.10%)p 0.01( 0.90%) 0.0045 0.9955 -0.0003 -0.0646 -0.0404 -0.0564 182. (0.00010) RY ( 2) H 7 s( 0.54%)p99.99( 99.46%) 183. (0.00007) RY ( 3) H 7 s( 38.95%)p 1.57( 61.05%) 184. (0.00004) RY ( 4) H 7 s( 14.13%)p 6.08( 85.87%) 185. (0.00001) RY ( 5) H 7 s( 47.36%)p 1.11( 52.64%) 186. (0.00080) RY ( 1) H 8 s( 97.52%)p 0.03( 2.48%) 0.0046 0.9875 0.0005 0.0210 -0.0634 -0.1427 187. (0.00011) RY ( 2) H 8 s( 0.12%)p99.99( 99.88%) -0.0007 0.0110 0.0323 0.1200 -0.8685 0.4798 188. (0.00007) RY ( 3) H 8 s( 34.76%)p 1.88( 65.24%) 189. (0.00002) RY ( 4) H 8 s( 2.77%)p35.14( 97.23%) 190. (0.00001) RY ( 5) H 8 s( 64.91%)p 0.54( 35.09%) 191. (0.00105) RY ( 1) H 9 s( 97.22%)p 0.03( 2.78%) 0.0055 0.9860 -0.0036 -0.0093 0.0782 -0.1470 192. (0.00011) RY ( 2) H 9 s( 40.08%)p 1.49( 59.92%) -0.0137 0.0730 0.6287 0.5765 -0.4842 0.1797 193. (0.00006) RY ( 3) H 9 s( 0.91%)p99.99( 99.09%) 194. (0.00003) RY ( 4) H 9 s( 1.42%)p69.20( 98.58%) 195. (0.00001) RY ( 5) H 9 s( 60.41%)p 0.66( 39.59%) 196. (0.00109) RY ( 1) H 10 s( 98.48%)p 0.02( 1.52%) 0.0043 0.9924 -0.0001 0.0471 0.0809 -0.0800 197. (0.00012) RY ( 2) H 10 s( 12.66%)p 6.90( 87.34%) -0.0051 0.0213 0.3552 -0.2140 -0.7050 -0.5750 198. (0.00007) RY ( 3) H 10 s( 4.21%)p22.76( 95.79%) 199. (0.00004) RY ( 4) H 10 s( 2.42%)p40.27( 97.58%) 200. (0.00002) RY ( 5) H 10 s( 82.29%)p 0.22( 17.71%) 201. (0.00621) RY ( 1) C 11 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.9855 -0.0063 0.0110 0.0000 0.0000 0.0176 -0.0456 -0.0292 0.1571 0.0000 0.0000 0.0000 0.0000 202. (0.00032) RY ( 2) C 11 s( 27.84%)p 1.98( 55.03%)d 0.62( 17.14%) 0.0000 -0.0010 0.5182 -0.0977 -0.0160 -0.0063 0.4800 0.0933 -0.0512 -0.0038 0.3085 -0.4005 0.2301 0.0000 0.0000 0.0000 0.0000 0.0377 0.0766 0.0000 0.0000 0.0000 0.0000 -0.4023 0.0118 0.0427 0.0168 203. (0.00020) RY ( 3) C 11 s( 20.47%)p 2.38( 48.70%)d 1.51( 30.82%) 0.0000 -0.0027 0.3247 -0.3115 0.0473 -0.0075 -0.5012 0.4425 -0.1624 0.0093 -0.0101 -0.0788 0.0849 0.0000 0.0000 0.0000 0.0000 -0.5012 0.0623 0.0000 0.0000 0.0000 0.0000 0.1055 0.2028 -0.0084 -0.0288 204. (0.00018) RY ( 4) C 11 s( 0.00%)p 1.00( 1.12%)d88.23( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0289 0.0299 0.0377 0.0898 0.0000 0.0000 0.4874 -0.2253 0.8206 -0.1645 0.0000 0.0000 0.0000 0.0000 205. (0.00012) RY ( 5) C 11 s( 7.83%)p 5.86( 45.94%)d 5.90( 46.22%) 0.0000 -0.0083 0.2741 0.0493 0.0271 0.0295 0.3168 -0.0381 -0.1165 0.0020 -0.5849 0.0310 0.0097 0.0000 0.0000 0.0000 0.0000 -0.1046 -0.1114 0.0000 0.0000 0.0000 0.0000 0.1583 0.0659 -0.6307 0.1082 206. (0.00010) RY ( 6) C 11 s( 0.00%)p 1.00( 1.55%)d63.66( 98.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.0893 0.0797 -0.0335 0.0000 0.0000 0.7186 -0.4020 -0.4781 0.2793 0.0000 0.0000 0.0000 0.0000 207. (0.00004) RY ( 7) C 11 s( 42.45%)p 0.91( 38.77%)d 0.44( 18.78%) 208. (0.00003) RY ( 8) C 11 s( 15.51%)p 3.08( 47.74%)d 2.37( 36.74%) 209. (0.00001) RY ( 9) C 11 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 210. (0.00001) RY (10) C 11 s( 11.64%)p 3.06( 35.61%)d 4.53( 52.75%) 211. (0.00000) RY (11) C 11 s( 16.27%)p 2.88( 46.89%)d 2.27( 36.84%) 212. (0.00000) RY (12) C 11 s( 36.77%)p 0.87( 31.95%)d 0.85( 31.28%) 213. (0.00000) RY (13) C 11 s( 36.79%)p 1.11( 41.02%)d 0.60( 22.19%) 214. (0.00000) RY (14) C 11 s( 0.00%)p 1.00( 37.37%)d 1.68( 62.63%) 215. (0.00000) RY (15) C 11 s( 30.12%)p 1.03( 30.90%)d 1.29( 38.98%) 216. (0.00000) RY (16) C 11 s( 29.18%)p 1.20( 35.00%)d 1.23( 35.82%) 217. (0.00000) RY (17) C 11 s( 2.32%)p 3.82( 8.85%)d38.34( 88.83%) 218. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 34.56%)d 1.89( 65.44%) 219. (0.00000) RY (19) C 11 s( 5.53%)p13.94( 77.06%)d 3.15( 17.41%) 220. (0.00000) RY (20) C 11 s( 0.00%)p 1.00( 29.23%)d 2.42( 70.77%) 221. (0.00000) RY (21) C 11 s( 14.73%)p 3.20( 47.13%)d 2.59( 38.14%) 222. (0.00000) RY (22) C 11 s( 2.54%)p 3.89( 9.89%)d34.46( 87.57%) 223. (0.00101) RY ( 1) H 12 s( 97.86%)p 0.02( 2.14%) 0.0043 0.9892 -0.0041 -0.0079 0.1121 -0.0938 224. (0.00010) RY ( 2) H 12 s( 40.64%)p 1.46( 59.36%) -0.0141 0.0775 0.6326 -0.2373 -0.0656 0.7301 225. (0.00004) RY ( 3) H 12 s( 3.24%)p29.85( 96.76%) 226. (0.00001) RY ( 4) H 12 s( 1.43%)p68.96( 98.57%) 227. (0.00000) RY ( 5) H 12 s( 56.88%)p 0.76( 43.12%) 228. (0.00083) RY ( 1) H 13 s( 96.39%)p 0.04( 3.61%) 0.0033 0.9818 0.0027 -0.1221 0.1455 0.0000 229. (0.00010) RY ( 2) H 13 s( 33.18%)p 2.01( 66.82%) 230. (0.00005) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 231. (0.00001) RY ( 4) H 13 s( 4.19%)p22.87( 95.81%) 232. (0.00001) RY ( 5) H 13 s( 66.29%)p 0.51( 33.71%) 233. (0.00101) RY ( 1) H 14 s( 97.86%)p 0.02( 2.14%) 0.0043 0.9892 -0.0041 -0.0079 0.1121 0.0938 234. (0.00010) RY ( 2) H 14 s( 40.64%)p 1.46( 59.36%) -0.0141 0.0775 0.6326 -0.2373 -0.0656 -0.7301 235. (0.00004) RY ( 3) H 14 s( 3.24%)p29.85( 96.76%) 236. (0.00001) RY ( 4) H 14 s( 1.43%)p68.96( 98.57%) 237. (0.00000) RY ( 5) H 14 s( 56.88%)p 0.76( 43.12%) 238. (0.00109) RY ( 1) H 15 s( 98.48%)p 0.02( 1.52%) 0.0043 0.9924 -0.0001 0.0471 0.0809 0.0800 239. (0.00012) RY ( 2) H 15 s( 12.66%)p 6.90( 87.34%) -0.0051 0.0213 0.3552 -0.2140 -0.7050 0.5750 240. (0.00007) RY ( 3) H 15 s( 4.21%)p22.76( 95.79%) 241. (0.00004) RY ( 4) H 15 s( 2.42%)p40.27( 97.58%) 242. (0.00002) RY ( 5) H 15 s( 82.29%)p 0.22( 17.71%) 243. (0.00105) RY ( 1) H 16 s( 97.22%)p 0.03( 2.78%) 0.0055 0.9860 -0.0036 -0.0093 0.0782 0.1470 244. (0.00011) RY ( 2) H 16 s( 40.08%)p 1.49( 59.92%) -0.0137 0.0730 0.6287 0.5765 -0.4842 -0.1797 245. (0.00006) RY ( 3) H 16 s( 0.91%)p99.99( 99.09%) 246. (0.00003) RY ( 4) H 16 s( 1.42%)p69.20( 98.58%) 247. (0.00001) RY ( 5) H 16 s( 60.41%)p 0.66( 39.59%) 248. (0.00129) RY ( 1) H 17 s( 99.10%)p 0.01( 0.90%) 0.0045 0.9955 -0.0003 -0.0646 -0.0404 0.0564 249. (0.00010) RY ( 2) H 17 s( 0.54%)p99.99( 99.46%) 250. (0.00007) RY ( 3) H 17 s( 38.95%)p 1.57( 61.05%) 251. (0.00004) RY ( 4) H 17 s( 14.13%)p 6.08( 85.87%) 252. (0.00001) RY ( 5) H 17 s( 47.36%)p 1.11( 52.64%) 253. (0.00080) RY ( 1) H 18 s( 97.52%)p 0.03( 2.48%) 0.0046 0.9875 0.0005 0.0210 -0.0634 0.1427 254. (0.00011) RY ( 2) H 18 s( 0.12%)p99.99( 99.88%) -0.0007 0.0110 0.0323 0.1200 -0.8685 -0.4798 255. (0.00007) RY ( 3) H 18 s( 34.76%)p 1.88( 65.24%) 256. (0.00002) RY ( 4) H 18 s( 2.77%)p35.14( 97.23%) 257. (0.00001) RY ( 5) H 18 s( 64.91%)p 0.54( 35.09%) 258. (0.00125) RY ( 1) H 19 s( 98.97%)p 0.01( 1.03%) 0.0048 0.9948 0.0002 0.0957 -0.0340 0.0000 259. (0.00009) RY ( 2) H 19 s( 0.00%)p 1.00(100.00%) 260. (0.00007) RY ( 3) H 19 s( 19.66%)p 4.09( 80.34%) 261. (0.00004) RY ( 4) H 19 s( 20.61%)p 3.85( 79.39%) 262. (0.00001) RY ( 5) H 19 s( 60.83%)p 0.64( 39.17%) 263. (0.00088) RY ( 1) H 20 s( 97.58%)p 0.02( 2.42%) 0.0045 0.9878 0.0006 0.0555 -0.1452 0.0000 264. (0.00010) RY ( 2) H 20 s( 53.78%)p 0.86( 46.22%) 265. (0.00009) RY ( 3) H 20 s( 0.00%)p 1.00(100.00%) 266. (0.00002) RY ( 4) H 20 s( 2.85%)p34.06( 97.15%) 267. (0.00001) RY ( 5) H 20 s( 45.85%)p 1.18( 54.15%) 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 34.5 139.4 33.0 140.8 1.7 143.6 318.6 1.9 9. BD ( 1) C 1- C 6 145.5 139.4 147.0 140.8 1.7 36.4 318.6 1.9 12. BD ( 1) C 2- C 3 89.7 90.0 88.7 89.6 1.1 89.6 269.2 1.1 15. BD ( 1) C 3- C 4 150.3 113.4 149.9 119.4 3.0 29.7 288.1 2.6 16. BD ( 1) C 3- H 15 79.9 20.1 78.1 18.5 2.4 -- -- -- 17. BD ( 1) C 3- H 16 42.5 143.4 42.8 146.2 1.9 -- -- -- 18. BD ( 1) C 4- C 5 150.3 293.4 150.3 288.1 2.6 30.1 119.4 3.0 19. BD ( 1) C 4- C 11 90.0 111.0 90.0 108.3 2.7 90.0 294.0 2.9 20. BD ( 1) C 5- C 6 89.7 270.0 90.4 269.2 1.1 91.3 89.6 1.1 21. BD ( 1) C 5- H 9 137.5 143.4 137.2 146.2 1.9 -- -- -- 22. BD ( 1) C 5- H 10 100.1 20.1 101.9 18.5 2.4 -- -- -- 25. BD ( 1) C 11- H 12 146.4 66.5 145.2 65.3 1.4 -- -- -- 26. BD ( 1) C 11- H 13 90.0 187.6 90.0 185.9 1.7 -- -- -- 27. BD ( 1) C 11- H 14 33.6 66.5 34.8 65.3 1.4 -- -- -- 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 38. BD*( 1) C 3- H 16 1.86 0.90 0.037 8. BD ( 1) C 1- C 2 45. BD*( 1) C 6- H 8 1.68 0.93 0.035 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 0.63 1.35 0.026 8. BD ( 1) C 1- C 2 159. RY ( 1) C 6 1.21 1.38 0.036 9. BD ( 1) C 1- C 6 35. BD*( 1) C 2- H 18 1.68 0.93 0.035 9. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 9 1.86 0.90 0.037 9. BD ( 1) C 1- C 6 71. RY ( 1) C 2 1.21 1.38 0.036 9. BD ( 1) C 1- C 6 137. RY ( 1) C 5 0.63 1.35 0.026 10. BD ( 1) C 1- H 19 34. BD*( 1) C 2- H 17 2.78 0.86 0.044 10. BD ( 1) C 1- H 19 44. BD*( 1) C 6- H 7 2.78 0.86 0.044 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 3.11 0.82 0.045 11. BD ( 1) C 1- H 20 41. BD*( 1) C 5- C 6 3.11 0.82 0.045 12. BD ( 1) C 2- C 3 28. LV ( 1) C 4 1.37 0.39 0.021 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 1.46 0.95 0.033 12. BD ( 1) C 2- C 3 36. BD*( 1) C 3- C 4 1.12 0.96 0.029 12. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 15 0.54 0.88 0.019 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- C 11 2.83 0.95 0.046 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 0.94 1.43 0.033 13. BD ( 1) C 2- H 17 31. BD*( 1) C 1- H 19 2.72 0.87 0.043 13. BD ( 1) C 2- H 17 37. BD*( 1) C 3- H 15 2.85 0.80 0.043 14. BD ( 1) C 2- H 18 30. BD*( 1) C 1- C 6 2.64 0.85 0.042 14. BD ( 1) C 2- H 18 36. BD*( 1) C 3- C 4 3.31 0.88 0.048 14. BD ( 1) C 2- H 18 37. BD*( 1) C 3- H 15 0.70 0.80 0.021 14. BD ( 1) C 2- H 18 50. RY ( 2) C 1 0.56 1.84 0.029 15. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 1.15 0.99 0.030 15. BD ( 1) C 3- C 4 35. BD*( 1) C 2- H 18 0.77 1.04 0.025 15. BD ( 1) C 3- C 4 38. BD*( 1) C 3- H 16 0.56 1.01 0.021 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 9 1.50 1.01 0.035 15. BD ( 1) C 3- C 4 46. BD*( 1) C 11- H 12 1.33 1.00 0.033 15. BD ( 1) C 3- C 4 71. RY ( 1) C 2 1.17 1.49 0.037 15. BD ( 1) C 3- C 4 137. RY ( 1) C 5 2.29 1.45 0.052 15. BD ( 1) C 3- C 4 201. RY ( 1) C 11 2.20 1.34 0.048 15. BD ( 1) C 3- C 4 238. RY ( 1) H 15 0.52 1.55 0.025 16. BD ( 1) C 3- H 15 28. LV ( 1) C 4 31.02 0.32 0.089 16. BD ( 1) C 3- H 15 34. BD*( 1) C 2- H 17 2.42 0.88 0.041 16. BD ( 1) C 3- H 15 35. BD*( 1) C 2- H 18 0.66 0.89 0.022 16. BD ( 1) C 3- H 15 37. BD*( 1) C 3- H 15 0.54 0.81 0.019 16. BD ( 1) C 3- H 15 39. BD*( 1) C 4- C 5 0.62 0.90 0.021 16. BD ( 1) C 3- H 15 116. RY ( 2) C 4 0.77 1.26 0.028 17. BD ( 1) C 3- H 16 28. LV ( 1) C 4 4.37 0.34 0.034 17. BD ( 1) C 3- H 16 29. BD*( 1) C 1- C 2 2.10 0.88 0.038 17. BD ( 1) C 3- H 16 34. BD*( 1) C 2- H 17 0.53 0.89 0.019 17. BD ( 1) C 3- H 16 39. BD*( 1) C 4- C 5 4.23 0.91 0.055 17. BD ( 1) C 3- H 16 72. RY ( 2) C 2 0.57 1.75 0.028 17. BD ( 1) C 3- H 16 115. RY ( 1) C 4 0.51 1.60 0.026 18. BD ( 1) C 4- C 5 38. BD*( 1) C 3- H 16 1.50 1.01 0.035 18. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 1.15 0.99 0.030 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 9 0.56 1.01 0.021 18. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 8 0.77 1.04 0.025 18. BD ( 1) C 4- C 5 48. BD*( 1) C 11- H 14 1.33 1.00 0.033 18. BD ( 1) C 4- C 5 93. RY ( 1) C 3 2.29 1.45 0.052 18. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.17 1.49 0.037 18. BD ( 1) C 4- C 5 196. RY ( 1) H 10 0.52 1.55 0.025 18. BD ( 1) C 4- C 5 201. RY ( 1) C 11 2.20 1.34 0.048 19. BD ( 1) C 4- C 11 33. BD*( 1) C 2- C 3 1.61 1.00 0.036 19. BD ( 1) C 4- C 11 41. BD*( 1) C 5- C 6 1.61 1.00 0.036 19. BD ( 1) C 4- C 11 46. BD*( 1) C 11- H 12 0.62 1.01 0.022 19. BD ( 1) C 4- C 11 48. BD*( 1) C 11- H 14 0.62 1.01 0.022 19. BD ( 1) C 4- C 11 93. RY ( 1) C 3 1.91 1.46 0.047 19. BD ( 1) C 4- C 11 137. RY ( 1) C 5 1.91 1.46 0.047 19. BD ( 1) C 4- C 11 228. RY ( 1) H 13 0.54 1.65 0.027 20. BD ( 1) C 5- C 6 28. LV ( 1) C 4 1.37 0.39 0.021 20. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 20 1.46 0.95 0.033 20. BD ( 1) C 5- C 6 39. BD*( 1) C 4- C 5 1.12 0.96 0.029 20. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 11 2.83 0.95 0.046 20. BD ( 1) C 5- C 6 43. BD*( 1) C 5- H 10 0.54 0.88 0.019 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.94 1.43 0.033 21. BD ( 1) C 5- H 9 28. LV ( 1) C 4 4.37 0.34 0.034 21. BD ( 1) C 5- H 9 30. BD*( 1) C 1- C 6 2.10 0.88 0.038 21. BD ( 1) C 5- H 9 36. BD*( 1) C 3- C 4 4.23 0.91 0.055 21. BD ( 1) C 5- H 9 44. BD*( 1) C 6- H 7 0.53 0.89 0.019 21. BD ( 1) C 5- H 9 115. RY ( 1) C 4 0.51 1.60 0.026 21. BD ( 1) C 5- H 9 160. RY ( 2) C 6 0.57 1.75 0.028 22. BD ( 1) C 5- H 10 28. LV ( 1) C 4 31.02 0.32 0.089 22. BD ( 1) C 5- H 10 36. BD*( 1) C 3- C 4 0.62 0.90 0.021 22. BD ( 1) C 5- H 10 43. BD*( 1) C 5- H 10 0.54 0.81 0.019 22. BD ( 1) C 5- H 10 44. BD*( 1) C 6- H 7 2.42 0.88 0.041 22. BD ( 1) C 5- H 10 45. BD*( 1) C 6- H 8 0.66 0.89 0.022 22. BD ( 1) C 5- H 10 116. RY ( 2) C 4 0.77 1.26 0.028 23. BD ( 1) C 6- H 7 31. BD*( 1) C 1- H 19 2.72 0.87 0.043 23. BD ( 1) C 6- H 7 43. BD*( 1) C 5- H 10 2.85 0.80 0.043 24. BD ( 1) C 6- H 8 29. BD*( 1) C 1- C 2 2.64 0.85 0.042 24. BD ( 1) C 6- H 8 39. BD*( 1) C 4- C 5 3.31 0.88 0.048 24. BD ( 1) C 6- H 8 43. BD*( 1) C 5- H 10 0.70 0.80 0.021 24. BD ( 1) C 6- H 8 50. RY ( 2) C 1 0.56 1.84 0.029 25. BD ( 1) C 11- H 12 28. LV ( 1) C 4 3.07 0.34 0.029 25. BD ( 1) C 11- H 12 36. BD*( 1) C 3- C 4 4.09 0.92 0.055 25. BD ( 1) C 11- H 12 115. RY ( 1) C 4 0.51 1.61 0.025 26. BD ( 1) C 11- H 13 28. LV ( 1) C 4 28.31 0.33 0.087 26. BD ( 1) C 11- H 13 115. RY ( 1) C 4 0.51 1.60 0.026 26. BD ( 1) C 11- H 13 117. RY ( 3) C 4 0.50 1.54 0.025 27. BD ( 1) C 11- H 14 28. LV ( 1) C 4 3.07 0.34 0.029 27. BD ( 1) C 11- H 14 39. BD*( 1) C 4- C 5 4.09 0.92 0.055 27. BD ( 1) C 11- H 14 115. RY ( 1) C 4 0.51 1.61 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18146 2. CR ( 1) C 2 1.99999 -10.19079 3. CR ( 1) C 3 1.99998 -10.22034 4. CR ( 1) C 4 1.99999 -10.31805 5. CR ( 1) C 5 1.99998 -10.22034 6. CR ( 1) C 6 1.99999 -10.19079 7. CR ( 1) C 11 1.99999 -10.21437 8. BD ( 1) C 1- C 2 1.98346 -0.53651 38(v),45(v),159(v),93(v) 9. BD ( 1) C 1- C 6 1.98346 -0.53651 42(v),35(v),71(v),137(v) 10. BD ( 1) C 1- H 19 1.97890 -0.46958 34(v),44(v) 11. BD ( 1) C 1- H 20 1.97577 -0.46856 33(v),41(v) 12. BD ( 1) C 2- C 3 1.97284 -0.55335 40(v),32(v),28(v),36(g) 49(v),37(g) 13. BD ( 1) C 2- H 17 1.97722 -0.47505 37(v),31(v) 14. BD ( 1) C 2- H 18 1.97911 -0.47585 36(v),30(v),37(v),50(v) 15. BD ( 1) C 3- C 4 1.97808 -0.64110 137(v),201(v),42(v),46(v) 71(v),33(g),35(v),38(g) 238(v) 16. BD ( 1) C 3- H 15 1.87006 -0.49050 28(v),34(v),116(v),35(v) 39(v),37(g) 17. BD ( 1) C 3- H 16 1.95826 -0.50230 28(v),39(v),29(v),72(v) 34(v),115(v) 18. BD ( 1) C 4- C 5 1.97808 -0.64110 93(v),201(v),38(v),48(v) 159(v),41(g),45(v),42(g) 196(v) 19. BD ( 1) C 4- C 11 1.98426 -0.64656 93(v),137(v),33(v),41(v) 46(g),48(g),228(v) 20. BD ( 1) C 5- C 6 1.97284 -0.55335 40(v),32(v),28(v),39(g) 49(v),43(g) 21. BD ( 1) C 5- H 9 1.95826 -0.50230 28(v),36(v),30(v),160(v) 44(v),115(v) 22. BD ( 1) C 5- H 10 1.87006 -0.49050 28(v),44(v),116(v),45(v) 36(v),43(g) 23. BD ( 1) C 6- H 7 1.97722 -0.47505 43(v),31(v) 24. BD ( 1) C 6- H 8 1.97911 -0.47585 39(v),29(v),43(v),50(v) 25. BD ( 1) C 11- H 12 1.97027 -0.51028 36(v),28(v),115(v) 26. BD ( 1) C 11- H 13 1.88842 -0.50024 28(v),115(v),117(v) 27. BD ( 1) C 11- H 14 1.97027 -0.51028 39(v),28(v),115(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 4 0.44699 -0.16721 29. BD*( 1) C 1- C 2 0.01178 0.37590 30. BD*( 1) C 1- C 6 0.01178 0.37590 31. BD*( 1) C 1- H 19 0.01589 0.39059 32. BD*( 1) C 1- H 20 0.01153 0.40077 33. BD*( 1) C 2- C 3 0.01539 0.35131 34. BD*( 1) C 2- H 17 0.01473 0.38762 35. BD*( 1) C 2- H 18 0.01015 0.39759 36. BD*( 1) C 3- C 4 0.02629 0.40473 37. BD*( 1) C 3- H 15 0.01318 0.32327 38. BD*( 1) C 3- H 16 0.01376 0.36715 39. BD*( 1) C 4- C 5 0.02629 0.40473 40. BD*( 1) C 4- C 11 0.01385 0.39912 41. BD*( 1) C 5- C 6 0.01539 0.35131 42. BD*( 1) C 5- H 9 0.01376 0.36715 43. BD*( 1) C 5- H 10 0.01318 0.32327 44. BD*( 1) C 6- H 7 0.01473 0.38762 45. BD*( 1) C 6- H 8 0.01015 0.39759 46. BD*( 1) C 11- H 12 0.00700 0.36381 47. BD*( 1) C 11- H 13 0.00429 0.32926 48. BD*( 1) C 11- H 14 0.00700 0.36381 49. RY ( 1) C 1 0.00392 0.87799 50. RY ( 2) C 1 0.00133 1.36449 51. RY ( 3) C 1 0.00054 1.32977 52. RY ( 4) C 1 0.00032 1.31866 53. RY ( 5) C 1 0.00021 2.92436 54. RY ( 6) C 1 0.00020 1.61705 55. RY ( 7) C 1 0.00013 2.04232 56. RY ( 8) C 1 0.00007 1.37091 57. RY ( 9) C 1 0.00003 2.32030 58. RY (10) C 1 0.00003 1.90809 59. RY (11) C 1 0.00001 3.36119 60. RY (12) C 1 0.00000 4.32590 61. RY (13) C 1 0.00000 1.82266 62. RY (14) C 1 0.00000 2.62500 63. RY (15) C 1 0.00000 1.86772 64. RY (16) C 1 0.00000 2.43159 65. RY (17) C 1 0.00000 1.08493 66. RY (18) C 1 0.00000 2.56024 67. RY (19) C 1 0.00000 13.73872 68. RY (20) C 1 0.00000 4.05829 69. RY (21) C 1 0.00000 2.26289 70. RY (22) C 1 0.00000 6.16624 71. RY ( 1) C 2 0.00449 0.84679 72. RY ( 2) C 2 0.00156 1.25255 73. RY ( 3) C 2 0.00061 1.39033 74. RY ( 4) C 2 0.00033 1.53596 75. RY ( 5) C 2 0.00021 2.51124 76. RY ( 6) C 2 0.00016 1.77684 77. RY ( 7) C 2 0.00011 1.47431 78. RY ( 8) C 2 0.00009 1.43655 79. RY ( 9) C 2 0.00003 2.16375 80. RY (10) C 2 0.00002 3.00688 81. RY (11) C 2 0.00001 2.58261 82. RY (12) C 2 0.00001 2.11442 83. RY (13) C 2 0.00000 1.31676 84. RY (14) C 2 0.00000 2.38080 85. RY (15) C 2 0.00000 2.87294 86. RY (16) C 2 0.00000 2.88146 87. RY (17) C 2 0.00000 6.99486 88. RY (18) C 2 0.00000 7.98474 89. RY (19) C 2 0.00000 6.29456 90. RY (20) C 2 0.00000 2.34120 91. RY (21) C 2 0.00000 5.02877 92. RY (22) C 2 0.00000 2.82749 93. RY ( 1) C 3 0.00673 0.81287 94. RY ( 2) C 3 0.00152 1.02083 95. RY ( 3) C 3 0.00071 1.52041 96. RY ( 4) C 3 0.00046 0.94973 97. RY ( 5) C 3 0.00031 3.10076 98. RY ( 6) C 3 0.00021 1.50709 99. RY ( 7) C 3 0.00013 1.58947 100. RY ( 8) C 3 0.00010 2.20373 101. RY ( 9) C 3 0.00009 2.99506 102. RY (10) C 3 0.00004 2.04092 103. RY (11) C 3 0.00003 1.42571 104. RY (12) C 3 0.00002 2.57620 105. RY (13) C 3 0.00001 2.63513 106. RY (14) C 3 0.00000 1.86055 107. RY (15) C 3 0.00000 2.54019 108. RY (16) C 3 0.00000 3.59137 109. RY (17) C 3 0.00000 2.52328 110. RY (18) C 3 0.00000 3.25406 111. RY (19) C 3 0.00000 10.33396 112. RY (20) C 3 0.00000 5.13644 113. RY (21) C 3 0.00000 2.77723 114. RY (22) C 3 0.00000 6.35470 115. RY ( 1) C 4 0.00367 1.09495 116. RY ( 2) C 4 0.00297 0.77336 117. RY ( 3) C 4 0.00137 1.04348 118. RY ( 4) C 4 0.00074 2.98411 119. RY ( 5) C 4 0.00064 1.35298 120. RY ( 6) C 4 0.00052 2.36148 121. RY ( 7) C 4 0.00045 2.14763 122. RY ( 8) C 4 0.00021 1.77622 123. RY ( 9) C 4 0.00014 2.11303 124. RY (10) C 4 0.00004 2.36055 125. RY (11) C 4 0.00003 1.72721 126. RY (12) C 4 0.00002 1.86545 127. RY (13) C 4 0.00001 1.75128 128. RY (14) C 4 0.00001 2.68783 129. RY (15) C 4 0.00000 1.70291 130. RY (16) C 4 0.00000 3.85527 131. RY (17) C 4 0.00000 8.72603 132. RY (18) C 4 0.00000 2.75648 133. RY (19) C 4 0.00000 3.27477 134. RY (20) C 4 0.00000 12.47247 135. RY (21) C 4 0.00000 3.01729 136. RY (22) C 4 0.00000 2.28210 137. RY ( 1) C 5 0.00673 0.81287 138. RY ( 2) C 5 0.00152 1.02083 139. RY ( 3) C 5 0.00071 1.52041 140. RY ( 4) C 5 0.00046 0.94973 141. RY ( 5) C 5 0.00031 3.10076 142. RY ( 6) C 5 0.00021 1.50709 143. RY ( 7) C 5 0.00013 1.58947 144. RY ( 8) C 5 0.00010 2.20373 145. RY ( 9) C 5 0.00009 2.99506 146. RY (10) C 5 0.00004 2.04092 147. RY (11) C 5 0.00003 1.42571 148. RY (12) C 5 0.00002 2.57621 149. RY (13) C 5 0.00001 2.63513 150. RY (14) C 5 0.00000 1.86055 151. RY (15) C 5 0.00000 2.54019 152. RY (16) C 5 0.00000 3.59144 153. RY (17) C 5 0.00000 2.52333 154. RY (18) C 5 0.00000 3.25443 155. RY (19) C 5 0.00000 10.33360 156. RY (20) C 5 0.00000 5.13621 157. RY (21) C 5 0.00000 2.77717 158. RY (22) C 5 0.00000 6.35485 159. RY ( 1) C 6 0.00449 0.84679 160. RY ( 2) C 6 0.00156 1.25255 161. RY ( 3) C 6 0.00061 1.39033 162. RY ( 4) C 6 0.00033 1.53596 163. RY ( 5) C 6 0.00021 2.51124 164. RY ( 6) C 6 0.00016 1.77684 165. RY ( 7) C 6 0.00011 1.47431 166. RY ( 8) C 6 0.00009 1.43655 167. RY ( 9) C 6 0.00003 2.16375 168. RY (10) C 6 0.00002 3.00688 169. RY (11) C 6 0.00001 2.58261 170. RY (12) C 6 0.00001 2.11442 171. RY (13) C 6 0.00000 1.31676 172. RY (14) C 6 0.00000 2.38079 173. RY (15) C 6 0.00000 2.87294 174. RY (16) C 6 0.00000 2.88158 175. RY (17) C 6 0.00000 6.99474 176. RY (18) C 6 0.00000 7.98213 177. RY (19) C 6 0.00000 6.29446 178. RY (20) C 6 0.00000 2.34117 179. RY (21) C 6 0.00000 5.02869 180. RY (22) C 6 0.00000 2.83031 181. RY ( 1) H 7 0.00129 0.55833 182. RY ( 2) H 7 0.00010 2.02007 183. RY ( 3) H 7 0.00007 2.32898 184. RY ( 4) H 7 0.00004 2.43664 185. RY ( 5) H 7 0.00001 2.13450 186. RY ( 1) H 8 0.00080 0.50992 187. RY ( 2) H 8 0.00011 2.02889 188. RY ( 3) H 8 0.00007 2.22073 189. RY ( 4) H 8 0.00002 2.46351 190. RY ( 5) H 8 0.00001 2.27782 191. RY ( 1) H 9 0.00105 0.65537 192. RY ( 2) H 9 0.00011 2.57141 193. RY ( 3) H 9 0.00006 2.12324 194. RY ( 4) H 9 0.00003 1.96647 195. RY ( 5) H 9 0.00001 2.03104 196. RY ( 1) H 10 0.00109 0.90865 197. RY ( 2) H 10 0.00012 2.08861 198. RY ( 3) H 10 0.00007 2.00655 199. RY ( 4) H 10 0.00004 2.31483 200. RY ( 5) H 10 0.00002 2.00730 201. RY ( 1) C 11 0.00621 0.69540 202. RY ( 2) C 11 0.00032 1.57229 203. RY ( 3) C 11 0.00020 1.99564 204. RY ( 4) C 11 0.00018 1.18164 205. RY ( 5) C 11 0.00012 1.24614 206. RY ( 6) C 11 0.00010 1.11159 207. RY ( 7) C 11 0.00004 5.23267 208. RY ( 8) C 11 0.00003 3.43389 209. RY ( 9) C 11 0.00001 0.85563 210. RY (10) C 11 0.00001 2.00578 211. RY (11) C 11 0.00000 4.31927 212. RY (12) C 11 0.00000 2.07250 213. RY (13) C 11 0.00000 5.77001 214. RY (14) C 11 0.00000 3.67181 215. RY (15) C 11 0.00000 2.93004 216. RY (16) C 11 0.00000 4.90615 217. RY (17) C 11 0.00000 3.24051 218. RY (18) C 11 0.00000 3.08612 219. RY (19) C 11 0.00000 0.90816 220. RY (20) C 11 0.00000 3.24415 221. RY (21) C 11 0.00000 2.59981 222. RY (22) C 11 0.00000 4.13372 223. RY ( 1) H 12 0.00101 0.66985 224. RY ( 2) H 12 0.00010 2.54648 225. RY ( 3) H 12 0.00004 1.87191 226. RY ( 4) H 12 0.00001 2.01618 227. RY ( 5) H 12 0.00000 1.94564 228. RY ( 1) H 13 0.00083 1.00093 229. RY ( 2) H 13 0.00010 2.16302 230. RY ( 3) H 13 0.00005 1.85610 231. RY ( 4) H 13 0.00001 2.14605 232. RY ( 5) H 13 0.00001 1.86363 233. RY ( 1) H 14 0.00101 0.66985 234. RY ( 2) H 14 0.00010 2.54648 235. RY ( 3) H 14 0.00004 1.87191 236. RY ( 4) H 14 0.00001 2.01618 237. RY ( 5) H 14 0.00000 1.94564 238. RY ( 1) H 15 0.00109 0.90865 239. RY ( 2) H 15 0.00012 2.08861 240. RY ( 3) H 15 0.00007 2.00655 241. RY ( 4) H 15 0.00004 2.31483 242. RY ( 5) H 15 0.00002 2.00730 243. RY ( 1) H 16 0.00105 0.65537 244. RY ( 2) H 16 0.00011 2.57141 245. RY ( 3) H 16 0.00006 2.12324 246. RY ( 4) H 16 0.00003 1.96647 247. RY ( 5) H 16 0.00001 2.03104 248. RY ( 1) H 17 0.00129 0.55833 249. RY ( 2) H 17 0.00010 2.02007 250. RY ( 3) H 17 0.00007 2.32898 251. RY ( 4) H 17 0.00004 2.43664 252. RY ( 5) H 17 0.00001 2.13450 253. RY ( 1) H 18 0.00080 0.50992 254. RY ( 2) H 18 0.00011 2.02889 255. RY ( 3) H 18 0.00007 2.22073 256. RY ( 4) H 18 0.00002 2.46351 257. RY ( 5) H 18 0.00001 2.27782 258. RY ( 1) H 19 0.00125 0.56509 259. RY ( 2) H 19 0.00009 2.01709 260. RY ( 3) H 19 0.00007 2.09992 261. RY ( 4) H 19 0.00004 2.68837 262. RY ( 5) H 19 0.00001 2.11879 263. RY ( 1) H 20 0.00088 0.51788 264. RY ( 2) H 20 0.00010 2.31433 265. RY ( 3) H 20 0.00009 2.02986 266. RY ( 4) H 20 0.00002 2.47559 267. RY ( 5) H 20 0.00001 2.15067 ------------------------------- Total Lewis 53.20584 ( 98.5293%) Valence non-Lewis 0.71712 ( 1.3280%) Rydberg non-Lewis 0.07704 ( 0.1427%) ------------------------------- 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 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 5 initial TOPO matrices: NLS = 1; NBI = 4; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/5 0.05444441 5 5 0 45 0 1.040 1.000 2 33/44 0.04954733 33 45 -6 136 0 0.232 0.116 3 58/164 0.04908898 50 136 -16 0 0 0.029 0.014 QPNRT(58/164): D(0)=0.05457229; D(w)=0.04908898; dbmax=0.029; dbrms=0.014 Timing(sec): search=19.07; Gram matrix=1.71; minimize=0.07; other=0.28 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 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 4. C 0 0 1 0 1 0 0 0 0 0 1 0 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. C 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 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 1 0 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. C 0 0 0 12. H 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 10.47 2 10.35 C 4- C 11, ( C 11- H 13) 3 9.52 C 3- C 4, ( C 3- H 15) 4 9.52 C 4- C 5, ( C 5- H 10) 5 4.75 C 3- C 4, ( C 3- H 16) 6 4.75 C 4- C 5, ( C 5- H 9) 7 3.48 C 5- C 6, ( C 5- H 10), ( C 6- H 7), C 4 8 3.48 C 2- C 3, ( C 2- H 17), ( C 3- H 15), C 4 9 2.74 C 4- C 11, ( C 11- H 14) 10 2.74 C 4- C 11, ( C 11- H 12) 11 1.73 ( C 2- C 3), C 3- C 4, ( C 4- C 11), C 2 12 1.73 C 4- C 5, ( C 4- C 11), ( C 5- C 6), C 6 13 1.65 C 3- C 4, ( C 3- H 16), ( C 4- C 5), H 16 14 1.65 ( C 3- C 4), C 4- C 5, ( C 5- H 9), H 9 15 1.52 ( C 3- C 4), C 4- C 11, ( C 11- H 12), H 12 16 1.52 ( C 4- C 5), C 4- C 11, ( C 11- H 14), H 14 17 1.41 C 1- C 6, ( C 1- H 20), C 4- C 5, ( C 5- C 6), ( C 5- H 10), H 20 18 1.41 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3- C 4, ( C 3- H 15), H 20 19 1.38 ( C 3- H 15), C 4- C 5, ( C 5- H 10), H 10 20 1.38 C 3- C 4, ( C 3- H 15), ( C 5- H 10), H 15 21 1.00 C 4- C 5, C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 5- H 10), C 11 22 1.00 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- H 15), ( C 4- C 11), C 11 23 0.99 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 24 0.99 C 1- C 6, ( C 1- H 19), ( C 6- H 7), H 7 25 0.98 C 3- C 4, ( C 3- H 15), ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 26 0.98 C 2- C 3, ( C 2- H 18), ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 4 27 0.88 ( C 4- C 5), C 4- C 11, C 4- C 11, ( C 11- H 13), ( C 11- H 14), C 5 28 0.88 ( C 3- C 4), C 4- C 11, C 4- C 11, ( C 11- H 12), ( C 11- H 13), C 3 29 0.87 C 1- C 6, ( C 1- H 19), C 4- C 11, ( C 6- H 7), ( C 11- H 13), H 7 30 0.87 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 4- C 11, ( C 11- H 13), H 17 31 0.75 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3- C 4, ( C 3- H 15), C 3 32 0.75 C 1- C 6, ( C 1- H 20), C 4- C 5, ( C 5- C 6), ( C 5- H 10), C 5 33 0.72 C 1- C 2, ( C 1- C 6), ( C 2- H 18), H 18 34 0.72 ( C 1- C 2), C 1- C 6, ( C 6- H 8), H 8 35 0.65 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4 36 0.65 ( C 1- C 2), C 1- C 6, C 4- C 5, ( C 5- C 6) 37 0.63 ( C 1- C 2), C 1- C 6, ( C 6- H 8), C 2 38 0.63 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 6 39 0.63 C 2- C 3, ( C 2- H 18), ( C 3- H 15), C 4 40 0.63 C 5- C 6, ( C 5- H 10), ( C 6- H 8), C 4 41 0.60 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 4- C 11, ( C 11- H 13), H 18 42 0.60 ( C 1- C 2), C 1- C 6, C 4- C 11, ( C 6- H 8), ( C 11- H 13), H 8 43 0.56 ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- H 9), ( C 5- H 10), C 3 44 0.56 C 3- C 4, C 3- C 4, ( C 3- H 15), ( C 3- H 16), ( C 4- C 5), C 5 45 0.55 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 46 0.55 C 1- C 6, ( C 1- H 19), ( C 6- H 7), H 19 47 0.51 ( C 1- C 2), C 1- C 6, C 4- C 11, ( C 6- H 8), ( C 11- H 13), C 2 48 0.51 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 4- C 11, ( C 11- H 13), C 6 49 0.43 C 1- C 6, ( C 1- H 19), C 4- C 11, ( C 6- H 7), ( C 11- H 13), H 19 50 0.43 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 4- C 11, ( C 11- H 13), H 19 51 0.38 ( C 11- H 12), ( C 11- H 13), C 4, C 11 52 0.38 ( C 11- H 13), ( C 11- H 14), C 4, C 11 53 0.16 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 3- C 4, ( C 3- H 15), H 17 54 0.16 C 1- C 6, ( C 1- H 19), C 4- C 5, ( C 5- H 10), ( C 6- H 7), H 7 others 0.25 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0519 0.0000 0.0000 0.0000 1.0519 0.0000 0.0000 0.0000 c --- 1.0011 0.0000 0.0000 0.0000 1.0011 0.0000 0.0000 0.0000 i --- 0.0508 0.0000 0.0000 0.0000 0.0508 0.0000 0.0000 0.0000 2. C t 1.0519 0.0287 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0011 --- 0.9348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0508 --- 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9955 0.0219 1.2054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9348 --- 1.0097 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0607 --- 0.1957 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.2054 0.1094 1.2054 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0097 --- 1.0097 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1957 --- 0.1957 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.2054 0.0219 0.9955 0.0000 0.0000 0.9303 c 0.0000 0.0000 0.0000 1.0097 --- 0.9348 0.0000 0.0000 0.6886 i 0.0000 0.0000 0.0000 0.1957 --- 0.0607 0.0000 0.0000 0.2417 6. C t 1.0519 0.0000 0.0000 0.0000 0.9955 0.0287 0.9349 0.9594 0.0000 c 1.0011 0.0000 0.0000 0.0000 0.9348 --- 0.7346 0.7446 0.0000 i 0.0508 0.0000 0.0000 0.0000 0.0607 --- 0.2003 0.2149 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9349 0.0205 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7346 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2003 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9594 0.0000 0.0131 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7446 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2149 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9303 0.0000 0.0000 0.0000 0.0165 c 0.0000 0.0000 0.0000 0.0000 0.6886 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2417 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.7863 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5689 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2175 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 1.2194 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0028 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2166 0.0000 0.0000 0.0000 0.0000 0.0000 12. 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 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 0.7863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2110 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 0.9349 0.9594 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7346 0.7446 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2003 0.2149 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.7863 0.9303 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5689 0.6886 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2175 0.2417 0.0000 0.0000 4. C t 0.0000 1.2194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.7863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2175 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 0.0138 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. C t 0.0000 0.0277 0.9447 0.8214 0.9447 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7055 0.5964 0.7055 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2392 0.2250 0.2392 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9447 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7055 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2392 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.8214 0.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5964 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2250 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9447 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7055 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2392 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 0.0138 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 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 0.0205 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 0.0131 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 0.9394 0.9567 c 0.7449 0.7457 i 0.1945 0.2110 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. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H 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 0.0196 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0282 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 4.0000 3.4928 0.5072 8.0000 2. C 3.9417 3.4150 0.5267 7.9408 3. C 3.9175 3.2020 0.7156 7.8789 4. C 3.6301 3.0221 0.6079 7.4790 5. C 3.9175 3.2020 0.7156 7.8789 6. C 3.9417 3.4150 0.5267 7.9408 7. H 0.9349 0.7346 0.2003 1.9108 8. H 0.9594 0.7446 0.2149 1.9451 9. H 0.9303 0.6886 0.2417 1.8937 10. H 0.7863 0.5689 0.2175 1.6003 11. C 3.9301 3.0102 0.9199 7.9155 12. H 0.9447 0.7055 0.2392 1.9198 13. H 0.8214 0.5964 0.2250 1.6463 14. H 0.9447 0.7055 0.2392 1.9198 15. H 0.7863 0.5689 0.2175 1.6003 16. H 0.9303 0.6886 0.2417 1.8937 17. H 0.9349 0.7346 0.2003 1.9108 18. H 0.9594 0.7446 0.2149 1.9451 19. H 0.9394 0.7449 0.1945 1.9180 20. H 0.9567 0.7457 0.2110 1.9699 $NRTSTR STR ! Wgt=10.47%; rhoNL=0.79416; D(0)=0.05457 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=10.35%; rhoNL=1.33935; D(0)=0.07085 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 14 END END STR ! Wgt=9.52%; rhoNL=1.32049; D(0)=0.07035 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=9.52%; rhoNL=1.32049; D(0)=0.07035 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=4.75%; rhoNL=1.47740; D(0)=0.07441 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=4.75%; rhoNL=1.47740; D(0)=0.07441 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=3.48%; rhoNL=2.87690; D(0)=0.10382 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 D 5 6 S 5 9 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=3.48%; rhoNL=2.87690; D(0)=0.10382 LONE 4 1 END 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 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=2.74%; rhoNL=1.49878; D(0)=0.07495 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 END END STR ! Wgt=2.74%; rhoNL=1.49878; D(0)=0.07495 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 13 S 11 14 END END STR ! Wgt=1.73%; rhoNL=2.68604; D(0)=0.10032 LONE 2 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 5 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.73%; rhoNL=2.68604; D(0)=0.10032 LONE 6 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.65%; rhoNL=2.69152; D(0)=0.10042 LONE 16 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.65%; rhoNL=2.69152; D(0)=0.10042 LONE 9 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.52%; rhoNL=2.70228; D(0)=0.10062 LONE 12 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 S 4 5 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 13 S 11 14 END END STR ! Wgt=1.52%; rhoNL=2.70228; D(0)=0.10062 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 END END STR ! Wgt=1.41%; rhoNL=3.23626; D(0)=0.11011 LONE 20 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 11 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.41%; rhoNL=3.23626; D(0)=0.11011 LONE 20 1 END BOND D 1 2 S 1 6 S 1 19 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.38%; rhoNL=2.50501; D(0)=0.09688 LONE 10 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 16 D 4 5 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.38%; rhoNL=2.50501; D(0)=0.09688 LONE 15 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.00%; rhoNL=3.16542; D(0)=0.10890 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 T 4 5 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.00%; rhoNL=3.16542; D(0)=0.10890 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 T 3 4 S 3 16 S 4 5 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END $END NBO analysis completed in 23.44 CPU seconds (24 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-13362/557457/Gau-21929.EUF" Read unf file /scratch/webmo-13362/557457/Gau-21929.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) 4-methylcyclohexylium Cs 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= -274.456596745 dipole= -0.245717528180 1.555219596355 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\31-Ja n-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=( PCM,Solvent=Water) Geom=Connectivity\\C7H13(+1) 4-methylcyclohexylium Cs\\1,1\C\C,1,1.528726845\C,2,1.535047843,1,111.9319923\C,3,1.46096288 2,2,116.7559013,1,40.38934422,0\C,4,1.460962882,3,120.5201974,2,-26.38 50599,0\C,1,1.528726845,2,110.946046,3,-54.96928744,0\H,6,1.093283953, 1,109.9685485,2,-65.48178804,0\H,6,1.090356265,1,111.0673403,2,176.446 845,0\H,5,1.092610526,4,110.4988407,3,158.852725,0\H,5,1.11134777,4,10 0.4129967,3,-92.18507896,0\C,4,1.45796496,3,119.7126563,2,156.3070975, 0\H,11,1.089329304,4,113.2133681,3,153.7194106,0\H,11,1.106171948,4,10 3.4522778,3,-91.33511039,0\H,11,1.089329304,4,113.2133681,3,23.6103685 7,0\H,3,1.11134777,2,109.7933973,1,-72.9746298,0\H,3,1.092610526,2,114 .020175,1,171.2365069,0\H,2,1.093283953,1,109.9685485,6,65.48178804,0\ H,2,1.090356265,1,111.0673403,6,-176.446845,0\H,1,1.094981694,2,109.83 64481,3,66.65535738,0\H,1,1.091624863,2,109.6712526,3,-176.2761121,0\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-274.4565967\RMSD=8.974e-09\Dip ole=1.4030867,0.2219179,0.6791062\Quadrupole=1.8648836,-2.1806544,0.31 57708,2.1226762,2.1028142,-0.1468901\PG=CS [SG(C3H3),X(C4H10)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 11 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.8 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 31 21:27:12 2021.