Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610660/Gau-32482.inp" -scrdir="/scratch/webmo-5066/610660/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32483. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ C6H10O ------ Symbolic Z-matrix: Charge = 0 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53064 B2 1.53405 B3 1.51567 B4 1.33295 B5 1.08652 B6 1.08878 B7 1.09126 B8 1.09961 B9 1.09961 B10 1.09951 B11 1.09951 B12 1.52002 B13 1.21032 B14 1.11569 B15 1.0994 B16 1.0994 A1 113.11479 A2 113.14386 A3 125.22155 A4 121.64346 A5 121.97228 A6 116.11094 A7 109.15086 A8 109.15086 A9 109.47481 A10 109.47481 A11 113.84911 A12 124.0105 A13 115.55818 A14 111.08684 A15 111.08684 D1 180. D2 180. D3 180. D4 0. D5 0. D6 -57.5344 D7 57.5344 D8 122.06681 D9 -122.06681 D10 180. D11 180. D12 0. D13 58.58195 D14 -58.58195 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 1.530636 3 6 0 1.410898 0.000000 2.132866 4 6 0 1.411667 0.000000 3.648533 5 6 0 2.500981 0.000000 4.416745 6 1 0 2.433723 0.000000 5.501181 7 1 0 3.504425 0.000000 3.994210 8 1 0 0.432020 0.000000 4.129306 9 1 0 1.961570 -0.876410 1.761649 10 1 0 1.961570 0.876410 1.761649 11 1 0 -0.550343 0.878452 1.897206 12 1 0 -0.550343 -0.878452 1.897206 13 6 0 -1.390231 0.000000 -0.614589 14 8 0 -1.603757 0.000000 -1.805922 15 1 0 -2.237435 0.000000 0.111366 16 1 0 0.534715 -0.875383 -0.395543 17 1 0 0.534715 0.875383 -0.395543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530636 0.000000 3 C 2.557294 1.534052 0.000000 4 C 3.912109 2.545248 1.515667 0.000000 5 C 5.075682 3.818970 2.530689 1.332950 0.000000 6 H 6.015480 4.657063 3.520187 2.115870 1.086520 7 H 5.313634 4.283712 2.801331 2.121115 1.088777 8 H 4.151844 2.634335 2.223505 1.091261 2.088833 9 H 2.778355 2.160837 1.099607 2.151933 2.847559 10 H 2.778355 2.160837 1.099607 2.151933 2.847559 11 H 2.161931 1.099513 2.161870 2.772780 4.053435 12 H 2.161931 1.099513 2.161870 2.772780 4.053435 13 C 1.520020 2.556313 3.923625 5.101455 6.360492 14 O 2.415241 3.701980 4.960060 6.232484 7.454560 15 H 2.240205 2.649612 4.170947 5.082076 6.402256 16 H 1.099395 2.182288 2.815466 4.229644 5.271681 17 H 1.099395 2.182288 2.815466 4.229644 5.271681 6 7 8 9 10 6 H 0.000000 7 H 1.848612 0.000000 8 H 2.426697 3.075374 0.000000 9 H 3.869771 2.851811 2.951849 0.000000 10 H 3.869771 2.851811 2.951849 1.752820 0.000000 11 H 4.760774 4.648683 2.592101 3.067185 2.515569 12 H 4.760774 4.648683 2.592101 2.515569 3.067185 13 C 7.212855 6.722997 5.081843 4.201091 4.201091 14 O 8.348353 7.728846 6.274656 5.119298 5.119298 15 H 7.132309 6.931482 4.823881 4.595995 4.595995 16 H 6.256508 5.371723 4.609891 2.586386 3.123807 17 H 6.256508 5.371723 4.609891 3.123807 2.586386 11 12 13 14 15 11 H 0.000000 12 H 1.756904 0.000000 13 C 2.790377 2.790377 0.000000 14 O 3.948989 3.948989 1.210317 0.000000 15 H 2.609058 2.609058 1.115690 2.019292 0.000000 16 H 3.083826 2.536544 2.125957 2.707125 2.950943 17 H 2.536544 3.083826 2.125957 2.707125 2.950943 16 17 16 H 0.000000 17 H 1.750766 0.000000 Stoichiometry C6H10O Framework group CS[SG(C6H4O),X(H6)] Deg. of freedom 28 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 -1.346668 -0.331960 0.000000 2 6 0 0.000000 0.395592 0.000000 3 6 0 1.200485 -0.559474 0.000000 4 6 0 2.534348 0.160286 0.000000 5 6 0 3.728009 -0.432951 0.000000 6 1 0 4.650136 0.141684 0.000000 7 1 0 3.833221 -1.516633 0.000000 8 1 0 2.491684 1.250713 0.000000 9 1 0 1.135633 -1.220409 0.876410 10 1 0 1.135633 -1.220409 -0.876410 11 1 0 0.060919 1.054029 -0.878452 12 1 0 0.060919 1.054029 0.878452 13 6 0 -2.548203 0.599048 0.000000 14 8 0 -3.697844 0.220638 0.000000 15 1 0 -2.312200 1.689491 0.000000 16 1 0 -1.440507 -0.990419 0.875383 17 1 0 -1.440507 -0.990419 -0.875383 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7801428 0.7854963 0.7628185 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 270.8925015007 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.94D-03 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=47249827. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.843008448 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0097 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14949 -10.27929 -10.20040 -10.19927 -10.19634 Alpha occ. eigenvalues -- -10.19325 -10.18047 -1.04576 -0.81893 -0.77246 Alpha occ. eigenvalues -- -0.70489 -0.61553 -0.58472 -0.55832 -0.48533 Alpha occ. eigenvalues -- -0.46678 -0.45992 -0.43229 -0.42582 -0.42487 Alpha occ. eigenvalues -- -0.37214 -0.37157 -0.35964 -0.34338 -0.34208 Alpha occ. eigenvalues -- -0.25601 -0.25239 Alpha virt. eigenvalues -- -0.02674 0.01277 0.08854 0.11113 0.11685 Alpha virt. eigenvalues -- 0.12508 0.13466 0.14750 0.17046 0.18290 Alpha virt. eigenvalues -- 0.19197 0.20411 0.20801 0.24660 0.26085 Alpha virt. eigenvalues -- 0.30352 0.33764 0.34470 0.49248 0.52294 Alpha virt. eigenvalues -- 0.52422 0.54270 0.55577 0.57697 0.59019 Alpha virt. eigenvalues -- 0.64035 0.64631 0.66174 0.67825 0.69558 Alpha virt. eigenvalues -- 0.70154 0.72493 0.74245 0.80423 0.81245 Alpha virt. eigenvalues -- 0.84329 0.84862 0.85117 0.86743 0.88069 Alpha virt. eigenvalues -- 0.90287 0.92282 0.93342 0.94656 0.96098 Alpha virt. eigenvalues -- 0.96496 0.98233 0.99965 1.06060 1.08876 Alpha virt. eigenvalues -- 1.14749 1.19768 1.23976 1.32594 1.42892 Alpha virt. eigenvalues -- 1.47025 1.51586 1.52920 1.61154 1.66446 Alpha virt. eigenvalues -- 1.69524 1.72815 1.73846 1.79581 1.81777 Alpha virt. eigenvalues -- 1.81822 1.91672 1.92894 1.93803 1.95301 Alpha virt. eigenvalues -- 2.00203 2.00588 2.08928 2.09144 2.17066 Alpha virt. eigenvalues -- 2.19681 2.20097 2.21105 2.31724 2.34623 Alpha virt. eigenvalues -- 2.34879 2.47663 2.48816 2.56514 2.60554 Alpha virt. eigenvalues -- 2.66267 2.67305 2.82154 2.86918 2.94180 Alpha virt. eigenvalues -- 2.98521 3.87431 4.08282 4.11452 4.20270 Alpha virt. eigenvalues -- 4.27368 4.41283 4.54957 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14949 -10.27929 -10.20040 -10.19927 -10.19634 1 1 C 1S -0.00001 0.00136 0.98844 -0.09533 0.00133 2 2S -0.00003 -0.00001 0.05030 -0.00523 0.00010 3 2PX 0.00001 0.00019 -0.00008 -0.00008 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-0.063995 0.371276 0.371276 -0.039760 -0.039760 4 C -0.037813 0.374824 -0.035612 -0.035612 -0.001630 -0.001630 5 C 0.370446 -0.046048 -0.006024 -0.006024 0.000241 0.000241 6 H -0.043474 -0.008370 -0.000085 -0.000085 -0.000001 -0.000001 7 H 0.576125 0.006021 0.001997 0.001997 0.000007 0.000007 8 H 0.006021 0.601813 0.003851 0.003851 0.002342 0.002342 9 H 0.001997 0.003851 0.585445 -0.036160 0.005654 -0.005520 10 H 0.001997 0.003851 -0.036160 0.585445 -0.005520 0.005654 11 H 0.000007 0.002342 0.005654 -0.005520 0.595994 -0.039514 12 H 0.000007 0.002342 -0.005520 0.005654 -0.039514 0.595994 13 C 0.000000 -0.000001 0.000003 0.000003 -0.002552 -0.002552 14 O 0.000000 0.000000 -0.000000 -0.000000 0.000038 0.000038 15 H -0.000000 0.000002 0.000007 0.000007 0.003035 0.003035 16 H 0.000000 0.000009 0.004877 -0.000582 0.005078 -0.004154 17 H 0.000000 0.000009 -0.000582 0.004877 -0.004154 0.005078 13 14 15 16 17 1 C 0.285555 -0.067746 -0.130457 0.357020 0.357020 2 C -0.011631 0.002727 0.011085 -0.034979 -0.034979 3 C 0.002048 -0.000044 -0.000122 -0.002793 -0.002793 4 C -0.000029 0.000000 0.000022 0.000036 0.000036 5 C 0.000001 -0.000000 0.000000 0.000001 0.000001 6 H -0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 0.000000 0.000000 8 H -0.000001 0.000000 0.000002 0.000009 0.000009 9 H 0.000003 -0.000000 0.000007 0.004877 -0.000582 10 H 0.000003 -0.000000 0.000007 -0.000582 0.004877 11 H -0.002552 0.000038 0.003035 0.005078 -0.004154 12 H -0.002552 0.000038 0.003035 -0.004154 0.005078 13 C 4.621498 0.555650 0.350029 -0.023990 -0.023990 14 O 0.555650 7.953261 -0.055823 -0.000298 -0.000298 15 H 0.350029 -0.055823 0.705084 0.004823 0.004823 16 H -0.023990 -0.000298 0.004823 0.544336 -0.024651 17 H -0.023990 -0.000298 0.004823 -0.024651 0.544336 Mulliken charges: 1 1 C -0.338497 2 C -0.289063 3 C -0.291538 4 C -0.057801 5 C -0.340285 6 H 0.141033 7 H 0.134920 8 H 0.126772 9 H 0.153374 10 H 0.153374 11 H 0.145140 12 H 0.145140 13 C 0.249957 14 O -0.387505 15 H 0.104448 16 H 0.175267 17 H 0.175267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012036 2 C 0.001217 3 C 0.015209 4 C 0.068971 5 C -0.064333 13 C 0.354405 14 O -0.387505 Electronic spatial extent (au): = 1428.2921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4703 Y= 0.1716 Z= -0.0000 Tot= 2.4762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3477 YY= -41.0703 ZZ= -43.4002 XY= -0.4070 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7417 YY= 6.5358 ZZ= 4.2059 XY= -0.4070 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.6708 YYY= 0.6085 ZZZ= -0.0000 XYY= -3.4422 XXY= 0.1789 XXZ= 0.0000 XZZ= -12.0880 YZZ= -0.2964 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1882.4986 YYYY= -138.8458 ZZZZ= -62.3751 XXXY= 82.3426 XXXZ= -0.0000 YYYX= 66.5768 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -284.2579 XXZZ= -297.0738 YYZZ= -32.5823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 24.9011 N-N= 2.708925015007D+02 E-N=-1.261278210790D+03 KE= 3.068618411684D+02 Symmetry A' KE= 2.951119753398D+02 Symmetry A" KE= 1.174986582860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149486 29.028527 2 O -10.279288 15.883783 3 O -10.200401 15.882823 4 O -10.199275 15.885368 5 O -10.196343 15.885010 6 O -10.193248 15.880895 7 O -10.180468 15.879523 8 O -1.045762 2.684083 9 O -0.818930 1.369546 10 O -0.772458 1.501941 11 O -0.704894 1.533539 12 O -0.615534 1.471163 13 O -0.584718 1.347090 14 O -0.558316 1.263166 15 O -0.485334 0.882443 16 O -0.466781 1.260572 17 O -0.459918 1.443453 18 O -0.432291 1.934412 19 O -0.425819 1.110951 20 O -0.424870 1.300141 21 O -0.372141 1.472895 22 O -0.371574 1.262828 23 O -0.359640 1.466250 24 O -0.343381 1.312758 25 O -0.342085 1.214349 26 O -0.256013 1.095886 27 O -0.252387 2.177524 28 V -0.026744 1.813153 29 V 0.012775 1.226524 30 V 0.088542 0.898046 31 V 0.111127 0.937014 32 V 0.116851 1.102653 33 V 0.125084 0.891430 34 V 0.134658 1.048550 35 V 0.147496 1.088719 36 V 0.170465 1.111514 37 V 0.182895 1.386655 38 V 0.191968 1.082538 39 V 0.204107 1.117853 40 V 0.208009 1.632496 41 V 0.246597 1.381144 42 V 0.260853 1.411338 43 V 0.303517 1.646806 44 V 0.337636 2.133389 45 V 0.344698 1.343271 46 V 0.492478 1.842877 47 V 0.522943 1.905062 48 V 0.524220 1.906650 49 V 0.542703 1.902384 50 V 0.555766 2.086168 51 V 0.576973 1.892521 52 V 0.590187 2.046410 53 V 0.640347 2.223490 54 V 0.646310 2.160513 55 V 0.661743 2.083762 56 V 0.678251 3.084782 57 V 0.695581 2.465469 58 V 0.701541 2.489293 59 V 0.724935 2.000933 60 V 0.742450 2.650188 61 V 0.804234 2.127926 62 V 0.812453 2.757243 63 V 0.843290 2.742061 64 V 0.848616 2.537548 65 V 0.851174 2.754752 66 V 0.867434 2.494692 67 V 0.880690 2.511667 68 V 0.902870 2.653859 69 V 0.922820 2.537078 70 V 0.933424 2.593070 71 V 0.946561 2.620972 72 V 0.960979 2.467971 73 V 0.964955 2.058271 74 V 0.982328 2.439295 75 V 0.999653 3.427553 76 V 1.060598 2.294612 77 V 1.088758 3.103865 78 V 1.147492 2.314161 79 V 1.197682 2.231128 80 V 1.239759 2.366926 81 V 1.325942 2.471331 82 V 1.428915 2.455027 83 V 1.470249 2.651105 84 V 1.515861 2.755180 85 V 1.529202 2.776391 86 V 1.611544 2.770006 87 V 1.664462 2.773374 88 V 1.695241 2.917275 89 V 1.728152 2.827992 90 V 1.738461 3.040021 91 V 1.795814 3.088611 92 V 1.817768 2.934088 93 V 1.818225 3.270141 94 V 1.916722 3.203763 95 V 1.928940 3.230550 96 V 1.938030 3.129844 97 V 1.953007 3.267830 98 V 2.002030 3.415652 99 V 2.005879 3.544326 100 V 2.089284 3.332839 101 V 2.091435 3.417056 102 V 2.170659 3.408595 103 V 2.196810 3.540166 104 V 2.200971 3.611567 105 V 2.211052 3.633557 106 V 2.317241 3.646303 107 V 2.346229 4.199912 108 V 2.348788 3.702490 109 V 2.476633 3.954423 110 V 2.488158 3.791210 111 V 2.565140 4.172545 112 V 2.605542 3.865367 113 V 2.662665 4.331813 114 V 2.673049 4.243989 115 V 2.821537 4.689218 116 V 2.869176 4.478376 117 V 2.941801 4.757551 118 V 2.985213 4.938551 119 V 3.874307 10.430803 120 V 4.082817 10.195362 121 V 4.114520 10.150757 122 V 4.202704 10.246203 123 V 4.273677 10.227133 124 V 4.412826 10.266884 125 V 4.549572 10.439775 Total kinetic energy from orbitals= 3.068618411684D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H10O Storage needed: 47884 in NPA, 63179 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.06764 2 C 1 S Val( 2S) 1.06977 -0.26607 3 C 1 S Ryd( 3S) 0.00083 1.37071 4 C 1 S Ryd( 4S) 0.00002 4.28506 5 C 1 px Val( 2p) 1.05521 -0.09282 6 C 1 px Ryd( 3p) 0.00363 0.70025 7 C 1 py Val( 2p) 1.17309 -0.10127 8 C 1 py Ryd( 3p) 0.00242 0.64965 9 C 1 pz Val( 2p) 1.25771 -0.10544 10 C 1 pz Ryd( 3p) 0.00194 0.77662 11 C 1 dxy Ryd( 3d) 0.00086 2.28732 12 C 1 dxz Ryd( 3d) 0.00033 1.84411 13 C 1 dyz Ryd( 3d) 0.00112 2.18545 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.06821 15 C 1 dz2 Ryd( 3d) 0.00058 2.12812 16 C 2 S Cor( 1S) 1.99935 -10.06372 17 C 2 S Val( 2S) 1.03194 -0.24559 18 C 2 S Ryd( 3S) 0.00088 1.38204 19 C 2 S Ryd( 4S) 0.00002 4.27448 20 C 2 px Val( 2p) 1.03045 -0.08090 21 C 2 px Ryd( 3p) 0.00246 0.73627 22 C 2 py Val( 2p) 1.14656 -0.08820 23 C 2 py Ryd( 3p) 0.00167 0.65411 24 C 2 pz Val( 2p) 1.24097 -0.09372 25 C 2 pz Ryd( 3p) 0.00272 0.79234 26 C 2 dxy Ryd( 3d) 0.00065 2.28406 27 C 2 dxz Ryd( 3d) 0.00024 1.86321 28 C 2 dyz Ryd( 3d) 0.00145 2.19535 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.01508 30 C 2 dz2 Ryd( 3d) 0.00057 2.12728 31 C 3 S Cor( 1S) 1.99929 -10.05977 32 C 3 S Val( 2S) 1.03658 -0.24017 33 C 3 S Ryd( 3S) 0.00080 1.38731 34 C 3 S Ryd( 4S) 0.00002 4.29155 35 C 3 px Val( 2p) 1.03875 -0.07531 36 C 3 px Ryd( 3p) 0.00271 0.71061 37 C 3 py Val( 2p) 1.15422 -0.08447 38 C 3 py Ryd( 3p) 0.00215 0.64728 39 C 3 pz Val( 2p) 1.24774 -0.09080 40 C 3 pz Ryd( 3p) 0.00197 0.78675 41 C 3 dxy Ryd( 3d) 0.00069 2.28937 42 C 3 dxz Ryd( 3d) 0.00037 1.85669 43 C 3 dyz Ryd( 3d) 0.00134 2.19868 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.05675 45 C 3 dz2 Ryd( 3d) 0.00055 2.14386 46 C 4 S Cor( 1S) 1.99912 -10.05056 47 C 4 S Val( 2S) 0.97766 -0.18690 48 C 4 S Ryd( 3S) 0.00158 1.00377 49 C 4 S Ryd( 4S) 0.00004 4.14639 50 C 4 px Val( 2p) 1.05895 -0.03794 51 C 4 px Ryd( 3p) 0.00435 0.75079 52 C 4 py Val( 2p) 1.17618 -0.04890 53 C 4 py Ryd( 3p) 0.00368 0.97610 54 C 4 pz Val( 2p) 0.98944 -0.10136 55 C 4 pz Ryd( 3p) 0.00235 0.62651 56 C 4 dxy Ryd( 3d) 0.00055 2.35219 57 C 4 dxz Ryd( 3d) 0.00071 1.97792 58 C 4 dyz Ryd( 3d) 0.00020 1.81422 59 C 4 dx2y2 Ryd( 3d) 0.00097 2.39284 60 C 4 dz2 Ryd( 3d) 0.00044 2.21094 61 C 5 S Cor( 1S) 1.99910 -10.04100 62 C 5 S Val( 2S) 1.05270 -0.20924 63 C 5 S Ryd( 3S) 0.00084 1.16032 64 C 5 S Ryd( 4S) 0.00001 3.89998 65 C 5 px Val( 2p) 1.15195 -0.03768 66 C 5 px Ryd( 3p) 0.00282 0.63036 67 C 5 py Val( 2p) 1.19327 -0.04174 68 C 5 py Ryd( 3p) 0.00341 0.86053 69 C 5 pz Val( 2p) 1.01875 -0.10722 70 C 5 pz Ryd( 3p) 0.00104 0.58367 71 C 5 dxy Ryd( 3d) 0.00070 2.30375 72 C 5 dxz Ryd( 3d) 0.00052 1.88179 73 C 5 dyz Ryd( 3d) 0.00014 1.74353 74 C 5 dx2y2 Ryd( 3d) 0.00086 2.28939 75 C 5 dz2 Ryd( 3d) 0.00056 2.14314 76 H 6 S Val( 1S) 0.77993 0.08840 77 H 6 S Ryd( 2S) 0.00070 0.60476 78 H 7 S Val( 1S) 0.78948 0.08126 79 H 7 S Ryd( 2S) 0.00091 0.61135 80 H 8 S Val( 1S) 0.77921 0.08529 81 H 8 S Ryd( 2S) 0.00118 0.61600 82 H 9 S Val( 1S) 0.75499 0.08035 83 H 9 S Ryd( 2S) 0.00145 0.65620 84 H 10 S Val( 1S) 0.75499 0.08035 85 H 10 S Ryd( 2S) 0.00145 0.65620 86 H 11 S Val( 1S) 0.76570 0.07478 87 H 11 S Ryd( 2S) 0.00177 0.65488 88 H 12 S Val( 1S) 0.76570 0.07478 89 H 12 S Ryd( 2S) 0.00177 0.65488 90 C 13 S Cor( 1S) 1.99952 -10.16039 91 C 13 S Val( 2S) 0.94699 -0.22401 92 C 13 S Ryd( 3S) 0.00739 1.08930 93 C 13 S Ryd( 4S) 0.00013 3.77449 94 C 13 px Val( 2p) 0.80942 0.00190 95 C 13 px Ryd( 3p) 0.01470 0.65572 96 C 13 py Val( 2p) 1.07965 -0.05740 97 C 13 py Ryd( 3p) 0.00209 0.79805 98 C 13 pz Val( 2p) 0.70686 -0.12528 99 C 13 pz Ryd( 3p) 0.00186 0.55380 100 C 13 dxy Ryd( 3d) 0.00230 2.45333 101 C 13 dxz Ryd( 3d) 0.00120 2.21333 102 C 13 dyz Ryd( 3d) 0.00025 1.85230 103 C 13 dx2y2 Ryd( 3d) 0.00209 2.47263 104 C 13 dz2 Ryd( 3d) 0.00033 2.23529 105 O 14 S Cor( 1S) 1.99981 -18.88834 106 O 14 S Val( 2S) 1.70400 -0.89867 107 O 14 S Ryd( 3S) 0.00095 1.68247 108 O 14 S Ryd( 4S) 0.00003 3.52638 109 O 14 px Val( 2p) 1.62536 -0.30433 110 O 14 px Ryd( 3p) 0.00063 1.19348 111 O 14 py Val( 2p) 1.85079 -0.26663 112 O 14 py Ryd( 3p) 0.00345 1.11526 113 O 14 pz Val( 2p) 1.32224 -0.24551 114 O 14 pz Ryd( 3p) 0.00020 0.99492 115 O 14 dxy Ryd( 3d) 0.00450 2.11530 116 O 14 dxz Ryd( 3d) 0.00405 1.84230 117 O 14 dyz Ryd( 3d) 0.00045 1.81034 118 O 14 dx2y2 Ryd( 3d) 0.00464 2.22842 119 O 14 dz2 Ryd( 3d) 0.00145 2.00350 120 H 15 S Val( 1S) 0.86152 0.01716 121 H 15 S Ryd( 2S) 0.00328 0.63688 122 H 16 S Val( 1S) 0.73854 0.07463 123 H 16 S Ryd( 2S) 0.00154 0.64733 124 H 17 S Val( 1S) 0.73854 0.07463 125 H 17 S Ryd( 2S) 0.00154 0.64733 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.56728 1.99929 4.55578 0.01222 6.56728 C 2 -0.46050 1.99935 4.44991 0.01124 6.46050 C 3 -0.48780 1.99929 4.47729 0.01122 6.48780 C 4 -0.21622 1.99912 4.20224 0.01487 6.21622 C 5 -0.42666 1.99910 4.41667 0.01089 6.42666 H 6 0.21937 0.00000 0.77993 0.00070 0.78063 H 7 0.20961 0.00000 0.78948 0.00091 0.79039 H 8 0.21960 0.00000 0.77921 0.00118 0.78040 H 9 0.24356 0.00000 0.75499 0.00145 0.75644 H 10 0.24356 0.00000 0.75499 0.00145 0.75644 H 11 0.23253 0.00000 0.76570 0.00177 0.76747 H 12 0.23253 0.00000 0.76570 0.00177 0.76747 C 13 0.42521 1.99952 3.54292 0.03235 5.57479 O 14 -0.52254 1.99981 6.50239 0.02034 8.52254 H 15 0.13520 0.00000 0.86152 0.00328 0.86480 H 16 0.25993 0.00000 0.73854 0.00154 0.74007 H 17 0.25993 0.00000 0.73854 0.00154 0.74007 ======================================================================= * Total * -0.00000 13.99548 39.87580 0.12872 54.00000 Natural Population -------------------------------------------------------- Core 13.99548 ( 99.9677% of 14) Valence 39.87580 ( 99.6895% of 40) Natural Minimal Basis 53.87128 ( 99.7616% of 54) Natural Rydberg Basis 0.12872 ( 0.2384% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.36)3p( 0.01) H 6 1S( 0.78) H 7 1S( 0.79) H 8 1S( 0.78) H 9 1S( 0.75) H 10 1S( 0.75) H 11 1S( 0.77) H 12 1S( 0.77) C 13 [core]2S( 0.95)2p( 2.60)3S( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2S( 1.70)2p( 4.80)3d( 0.02) H 15 1S( 0.86) H 16 1S( 0.74) H 17 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.11738 0.88262 7 19 0 1 2 1 0.07 2(2) 1.90 53.11738 0.88262 7 19 0 1 2 1 0.07 3(1) 1.80 53.56422 0.43578 7 18 0 2 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99549 ( 99.968% of 14) Valence Lewis 39.56873 ( 98.922% of 40) ================== ============================ Total Lewis 53.56422 ( 99.193% of 54) ----------------------------------------------------- Valence non-Lewis 0.35591 ( 0.659% of 54) Rydberg non-Lewis 0.07988 ( 0.148% of 54) ================== ============================ Total non-Lewis 0.43578 ( 0.807% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98576) BD ( 1) C 1 - C 2 ( 50.34%) 0.7095* C 1 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0001 0.5330 -0.0128 0.0011 0.7413 0.0029 0.4073 0.0047 0.0000 -0.0000 0.0146 -0.0000 -0.0000 0.0074 -0.0093 ( 49.66%) 0.7047* C 2 s( 27.07%)p 2.69( 72.89%)d 0.00( 0.04%) 0.0002 0.5202 -0.0116 0.0009 -0.7486 -0.0023 -0.4103 -0.0024 0.0000 -0.0000 0.0150 0.0000 0.0000 0.0101 -0.0100 2. (1.98990) BD ( 1) C 1 - C 13 ( 52.53%) 0.7248* C 1 s( 25.46%)p 2.93( 74.48%)d 0.00( 0.05%) 0.0002 0.5045 -0.0089 -0.0002 -0.6649 -0.0122 0.5501 -0.0057 -0.0000 0.0000 -0.0202 0.0000 0.0000 0.0048 -0.0101 ( 47.47%) 0.6890* C 13 s( 36.95%)p 1.70( 62.99%)d 0.00( 0.05%) 0.0002 0.6079 0.0062 0.0009 0.6081 -0.0014 -0.5101 -0.0011 0.0000 0.0000 -0.0208 0.0000 0.0000 0.0051 -0.0079 3. (1.96686) BD ( 1) C 1 - H 16 ( 62.86%) 0.7928* C 1 s( 23.07%)p 3.33( 76.87%)d 0.00( 0.06%) 0.0001 -0.4802 -0.0083 0.0003 0.0620 0.0039 0.5150 0.0056 -0.7067 0.0126 -0.0027 0.0057 0.0192 0.0074 -0.0120 ( 37.14%) 0.6094* H 16 s(100.00%) -1.0000 -0.0023 4. (1.96686) BD ( 1) C 1 - H 17 ( 62.86%) 0.7928* C 1 s( 23.07%)p 3.33( 76.87%)d 0.00( 0.06%) 0.0001 -0.4802 -0.0083 0.0003 0.0620 0.0039 0.5150 0.0056 0.7067 -0.0126 -0.0027 -0.0057 -0.0192 0.0074 -0.0120 ( 37.14%) 0.6094* H 17 s(100.00%) -1.0000 -0.0023 5. (1.98488) BD ( 1) C 2 - C 3 ( 50.21%) 0.7086* C 2 s( 27.60%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5252 -0.0109 0.0010 0.6595 -0.0001 -0.5374 -0.0009 0.0000 -0.0000 -0.0169 0.0000 0.0000 0.0030 -0.0094 ( 49.79%) 0.7056* C 3 s( 27.13%)p 2.68( 72.83%)d 0.00( 0.04%) 0.0002 0.5207 -0.0110 0.0009 -0.6631 -0.0010 0.5372 0.0020 -0.0000 0.0000 -0.0171 0.0000 0.0000 0.0034 -0.0094 6. (1.98080) BD ( 1) C 2 - H 11 ( 61.80%) 0.7862* C 2 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) -0.0001 0.4762 0.0096 -0.0008 0.0452 0.0009 0.5204 0.0059 -0.7067 0.0100 0.0011 -0.0014 -0.0218 -0.0079 0.0120 ( 38.20%) 0.6180* H 11 s(100.00%) 1.0000 0.0030 7. (1.98080) BD ( 1) C 2 - H 12 ( 61.80%) 0.7862* C 2 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) -0.0001 0.4762 0.0096 -0.0008 0.0452 0.0009 0.5204 0.0059 0.7067 -0.0100 0.0011 0.0014 0.0218 -0.0079 0.0120 ( 38.20%) 0.6180* H 12 s(100.00%) 1.0000 0.0030 8. (1.98265) BD ( 1) C 3 - C 4 ( 50.92%) 0.7136* C 3 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) 0.0002 0.5237 -0.0121 0.0004 0.7451 0.0064 0.4122 -0.0011 -0.0000 0.0000 0.0164 0.0000 0.0000 0.0095 -0.0098 ( 49.08%) 0.7005* C 4 s( 32.46%)p 2.08( 67.50%)d 0.00( 0.04%) 0.0000 0.5698 0.0007 0.0009 -0.7209 -0.0038 -0.3941 0.0019 0.0000 0.0000 0.0134 0.0000 0.0000 0.0083 -0.0118 9. (1.97458) BD ( 1) C 3 - H 9 ( 62.24%) 0.7889* C 3 s( 22.74%)p 3.40( 77.20%)d 0.00( 0.06%) 0.0001 -0.4767 -0.0098 0.0006 0.0472 -0.0033 0.5198 0.0053 -0.7067 0.0107 -0.0015 0.0015 0.0208 0.0081 -0.0117 ( 37.76%) 0.6145* H 9 s(100.00%) -1.0000 -0.0025 10. (1.97458) BD ( 1) C 3 - H 10 ( 62.24%) 0.7889* C 3 s( 22.74%)p 3.40( 77.20%)d 0.00( 0.06%) 0.0001 -0.4767 -0.0098 0.0006 0.0472 -0.0033 0.5198 0.0053 0.7067 -0.0107 -0.0015 -0.0015 -0.0208 0.0081 -0.0117 ( 37.76%) 0.6145* H 10 s(100.00%) -1.0000 -0.0025 11. (1.99094) BD ( 1) C 4 - C 5 ( 50.87%) 0.7132* C 4 s( 39.23%)p 1.55( 60.74%)d 0.00( 0.03%) 0.0000 0.6259 -0.0230 0.0001 0.6907 0.0383 -0.3589 -0.0015 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0081 -0.0100 ( 49.13%) 0.7010* C 5 s( 39.64%)p 1.52( 60.32%)d 0.00( 0.04%) 0.0001 0.6293 -0.0202 0.0000 -0.6966 -0.0278 0.3416 0.0211 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0110 -0.0118 12. (1.98760) BD ( 2) C 4 - C 5 ( 49.24%) 0.7017* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0286 0.0000 0.0230 -0.0112 0.0000 0.0000 ( 50.76%) 0.7125* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0304 0.0000 -0.0226 0.0117 0.0000 0.0000 13. (1.98038) BD ( 1) C 4 - H 8 ( 61.17%) 0.7821* C 4 s( 28.29%)p 2.53( 71.65%)d 0.00( 0.06%) -0.0004 0.5315 0.0205 -0.0008 -0.0421 0.0082 0.8453 -0.0090 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0207 -0.0134 ( 38.83%) 0.6231* H 8 s(100.00%) 1.0000 0.0022 14. (1.98548) BD ( 1) C 5 - H 6 ( 60.94%) 0.7806* C 5 s( 30.42%)p 2.29( 69.52%)d 0.00( 0.06%) -0.0003 0.5515 0.0072 -0.0005 0.7108 0.0073 0.4356 -0.0143 0.0000 0.0000 0.0188 0.0000 0.0000 0.0076 -0.0134 ( 39.06%) 0.6250* H 6 s(100.00%) 1.0000 0.0011 15. (1.98637) BD ( 1) C 5 - H 7 ( 60.57%) 0.7783* C 5 s( 29.95%)p 2.34( 69.99%)d 0.00( 0.06%) 0.0003 -0.5472 -0.0102 -0.0005 -0.0851 -0.0208 0.8320 0.0001 0.0000 0.0000 0.0026 0.0000 0.0000 0.0203 0.0137 ( 39.43%) 0.6279* H 7 s(100.00%) -1.0000 -0.0020 16. (1.99785) BD ( 1) C 13 - O 14 ( 33.74%) 0.5809* C 13 s( 31.49%)p 2.17( 68.39%)d 0.00( 0.12%) 0.0000 -0.5572 0.0665 0.0040 0.7791 0.0787 0.2657 0.0129 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0254 0.0136 ( 66.26%) 0.8140* O 14 s( 42.34%)p 1.35( 57.27%)d 0.01( 0.39%) -0.0000 -0.6504 0.0196 0.0002 -0.7182 0.0100 -0.2380 0.0056 0.0000 0.0000 -0.0324 0.0000 0.0000 -0.0457 0.0285 17. (1.99512) BD ( 2) C 13 - O 14 ( 34.18%) 0.5846* C 13 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0377 0.0000 -0.0381 -0.0130 0.0000 0.0000 ( 65.82%) 0.8113* O 14 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0113 0.0000 0.0554 0.0181 0.0000 0.0000 18. (1.99081) BD ( 1) C 13 - H 15 ( 58.67%) 0.7660* C 13 s( 31.67%)p 2.15( 68.24%)d 0.00( 0.08%) -0.0002 0.5619 0.0311 0.0008 0.1231 -0.0234 0.8164 -0.0143 0.0000 0.0000 0.0120 0.0000 0.0000 -0.0237 -0.0106 ( 41.33%) 0.6429* H 15 s(100.00%) 0.9999 0.0127 19. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 20. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 22. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99952) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99981) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 26. (1.98345) LP ( 1) O 14 s( 57.65%)p 0.73( 42.30%)d 0.00( 0.05%) -0.0004 0.7592 0.0111 0.0001 -0.6163 -0.0009 -0.2078 -0.0004 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0151 0.0135 27. (1.88303) LP ( 2) O 14 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.22%) 0.0000 -0.0026 0.0054 0.0005 0.3164 0.0046 -0.9473 -0.0120 -0.0000 -0.0000 -0.0386 -0.0000 -0.0000 0.0271 -0.0003 28. (0.00367) RY*( 1) C 1 s( 0.24%)p99.99( 98.93%)d 3.54( 0.84%) 0.0000 -0.0097 0.0465 -0.0106 0.0126 -0.8904 0.0002 -0.4430 0.0000 -0.0000 0.0171 -0.0000 -0.0000 0.0887 -0.0147 29. (0.00217) RY*( 2) C 1 s( 0.64%)p99.99( 88.05%)d17.61( 11.31%) -0.0000 0.0011 0.0683 0.0419 -0.0065 -0.4310 0.0034 0.8335 0.0000 0.0000 0.2358 -0.0000 -0.0000 -0.2264 0.0789 30. (0.00196) RY*( 3) C 1 s( 0.00%)p 1.00( 83.66%)d 0.20( 16.34%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0275 0.9142 0.0000 0.2070 0.3472 -0.0000 0.0000 31. (0.00057) RY*( 4) C 1 s( 76.56%)p 0.03( 2.10%)d 0.28( 21.33%) -0.0000 0.0023 0.8750 0.0039 0.0091 0.0624 0.0235 -0.1284 0.0000 -0.0000 -0.1313 -0.0000 -0.0000 -0.4356 0.0797 32. (0.00019) RY*( 5) C 1 s( 0.00%)p 1.00( 1.08%)d91.42( 98.92%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 -0.1040 -0.0000 0.9505 -0.2927 -0.0000 0.0000 33. (0.00008) RY*( 6) C 1 s( 25.18%)p 0.25( 6.31%)d 2.72( 68.50%) 34. (0.00004) RY*( 7) C 1 s( 7.67%)p 0.39( 2.99%)d11.64( 89.34%) 35. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 15.34%)d 5.52( 84.66%) 36. (0.00001) RY*( 9) C 1 s( 89.35%)p 0.02( 1.71%)d 0.10( 8.93%) 37. (0.00001) RY*(10) C 1 s( 0.32%)p 0.19( 0.06%)d99.99( 99.62%) 38. (0.00293) RY*( 1) C 2 s( 0.00%)p 1.00( 88.09%)d 0.14( 11.91%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9383 0.0000 -0.0301 -0.3438 -0.0000 0.0000 39. (0.00259) RY*( 2) C 2 s( 1.10%)p86.83( 95.45%)d 3.14( 3.45%) -0.0000 0.0016 0.1048 0.0026 0.0025 0.9439 -0.0030 -0.2520 -0.0000 0.0000 0.1848 -0.0000 -0.0000 -0.0184 -0.0029 40. (0.00200) RY*( 3) C 2 s( 11.58%)p 6.43( 74.49%)d 1.20( 13.94%) -0.0000 0.0036 0.3378 0.0409 -0.0010 -0.2670 -0.0070 -0.8207 -0.0000 0.0000 0.0177 -0.0000 -0.0000 -0.3641 0.0808 41. (0.00025) RY*( 4) C 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0414 0.0000 0.9792 -0.1985 -0.0000 0.0000 42. (0.00019) RY*( 5) C 2 s( 85.64%)p 0.16( 13.71%)d 0.01( 0.65%) -0.0000 0.0010 0.9249 0.0309 -0.0045 0.0114 -0.0214 0.3694 -0.0000 0.0000 -0.0779 -0.0000 -0.0000 0.0188 0.0077 43. (0.00011) RY*( 6) C 2 s( 9.72%)p 1.15( 11.17%)d 8.14( 79.11%) 0.0000 0.0023 0.0956 0.2967 0.0031 -0.0555 0.0190 -0.3290 0.0000 -0.0000 -0.1434 0.0000 0.0000 0.8417 -0.2491 44. (0.00004) RY*( 7) C 2 s( 0.67%)p 5.22( 3.48%)d99.99( 95.86%) 45. (0.00002) RY*( 8) C 2 s( 0.00%)p 1.00( 11.83%)d 7.45( 88.17%) 46. (0.00000) RY*( 9) C 2 s( 91.24%)p 0.02( 1.67%)d 0.08( 7.09%) 47. (0.00001) RY*(10) C 2 s( 0.02%)p12.66( 0.21%)d99.99( 99.78%) 48. (0.00314) RY*( 1) C 3 s( 1.54%)p60.93( 93.84%)d 3.00( 4.62%) -0.0000 0.0073 0.1220 0.0216 0.0028 -0.7760 0.0013 0.5798 -0.0000 0.0000 0.1451 0.0000 0.0000 -0.1564 0.0263 49. (0.00213) RY*( 2) C 3 s( 0.00%)p 1.00( 83.91%)d 0.19( 16.09%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0255 0.9157 -0.0000 -0.0487 0.3981 0.0000 -0.0000 50. (0.00204) RY*( 3) C 3 s( 4.24%)p19.68( 83.39%)d 2.92( 12.38%) -0.0000 -0.0002 0.2013 0.0429 0.0027 0.5998 0.0069 0.6885 0.0000 -0.0000 -0.0899 -0.0000 -0.0000 -0.3292 0.0855 51. (0.00038) RY*( 4) C 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0081 -0.0495 -0.0000 0.9714 0.2322 0.0000 -0.0000 52. (0.00023) RY*( 5) C 3 s( 79.74%)p 0.15( 12.22%)d 0.10( 8.04%) -0.0000 0.0007 0.8917 -0.0477 0.0028 -0.0540 0.0266 -0.3444 0.0000 -0.0000 0.0400 -0.0000 -0.0000 -0.2689 0.0807 53. (0.00008) RY*( 6) C 3 s( 22.39%)p 0.26( 5.91%)d 3.20( 71.70%) 54. (0.00003) RY*( 7) C 3 s( 8.24%)p 0.32( 2.63%)d10.82( 89.13%) 55. (0.00000) RY*( 8) C 3 s( 0.00%)p 1.00( 15.92%)d 5.28( 84.08%) 56. (0.00000) RY*( 9) C 3 s( 83.52%)p 0.03( 2.11%)d 0.17( 14.37%) 57. (0.00000) RY*(10) C 3 s( 0.29%)p 0.25( 0.07%)d99.99( 99.63%) 58. (0.00408) RY*( 1) C 4 s( 1.91%)p46.86( 89.54%)d 4.47( 8.55%) -0.0000 -0.0061 0.1357 0.0258 -0.0025 0.0740 -0.0173 -0.9432 -0.0000 -0.0000 -0.0488 -0.0000 -0.0000 -0.2880 0.0106 59. (0.00305) RY*( 2) C 4 s( 3.06%)p30.85( 94.45%)d 0.81( 2.49%) -0.0000 0.0250 0.1701 -0.0325 0.0281 -0.9708 -0.0110 -0.0339 -0.0000 -0.0000 -0.1515 -0.0000 -0.0000 -0.0363 -0.0254 60. (0.00211) RY*( 3) C 4 s( 0.00%)p 1.00( 85.31%)d 0.17( 14.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9230 0.0000 -0.3511 -0.1539 0.0000 0.0000 61. (0.00047) RY*( 4) C 4 s( 84.60%)p 0.04( 3.70%)d 0.14( 11.70%) -0.0000 0.0010 0.9195 0.0209 0.0193 0.1088 -0.0233 0.1557 0.0000 0.0000 0.3266 0.0000 0.0000 -0.1015 -0.0060 62. (0.00008) RY*( 5) C 4 s( 27.68%)p 0.07( 1.84%)d 2.55( 70.48%) 63. (0.00004) RY*( 6) C 4 s( 22.35%)p 0.32( 7.11%)d 3.16( 70.55%) 64. (0.00001) RY*( 7) C 4 s( 0.00%)p 1.00( 12.68%)d 6.89( 87.32%) 65. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 2.08%)d47.04( 97.92%) 66. (0.00000) RY*( 9) C 4 s( 60.29%)p 0.06( 3.37%)d 0.60( 36.33%) 67. (0.00001) RY*(10) C 4 s( 0.13%)p 0.76( 0.10%)d99.99( 99.77%) 68. (0.00374) RY*( 1) C 5 s( 0.14%)p99.99( 91.97%)d58.17( 7.89%) -0.0000 -0.0031 0.0356 0.0091 0.0095 0.4900 0.0176 0.8241 0.0000 0.0000 -0.1619 0.0000 0.0000 -0.2296 0.0009 69. (0.00119) RY*( 2) C 5 s( 21.01%)p 3.75( 78.72%)d 0.01( 0.27%) -0.0000 0.0050 0.4579 -0.0200 -0.0409 0.7463 0.0250 -0.4775 0.0000 0.0000 -0.0080 0.0000 0.0000 -0.0454 -0.0239 70. (0.00006) RY*( 3) C 5 s( 0.00%)p 1.00( 83.02%)d 0.20( 16.98%) 71. (0.00001) RY*( 4) C 5 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 72. (0.00001) RY*( 5) C 5 s( 78.77%)p 0.27( 21.23%)d 0.00( 0.00%) 73. (0.00001) RY*( 6) C 5 s( 0.01%)p 1.00( 2.83%)d34.37( 97.17%) 74. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 14.44%)d 5.92( 85.56%) 75. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 76. (0.00001) RY*( 9) C 5 s( 0.07%)p81.63( 5.32%)d99.99( 94.61%) 77. (0.00001) RY*(10) C 5 s( 0.06%)p 0.91( 0.05%)d99.99( 99.89%) 78. (0.00070) RY*( 1) H 6 s(100.00%) -0.0011 1.0000 79. (0.00091) RY*( 1) H 7 s(100.00%) -0.0020 1.0000 80. (0.00119) RY*( 1) H 8 s(100.00%) -0.0022 1.0000 81. (0.00146) RY*( 1) H 9 s(100.00%) -0.0025 1.0000 82. (0.00146) RY*( 1) H 10 s(100.00%) -0.0025 1.0000 83. (0.00178) RY*( 1) H 11 s(100.00%) -0.0030 1.0000 84. (0.00178) RY*( 1) H 12 s(100.00%) -0.0030 1.0000 85. (0.01269) RY*( 1) C 13 s( 17.66%)p 4.61( 81.35%)d 0.06( 0.98%) 0.0000 0.0604 0.4111 -0.0628 -0.0761 0.8733 -0.0140 0.2120 0.0000 0.0000 -0.0365 0.0000 0.0000 0.0903 -0.0187 86. (0.00406) RY*( 2) C 13 s( 26.45%)p 0.22( 5.89%)d 2.56( 67.66%) -0.0000 -0.0027 0.5135 0.0288 -0.0137 -0.1950 -0.0437 0.1370 0.0000 0.0000 0.6369 0.0000 0.0000 -0.5197 -0.0297 87. (0.00179) RY*( 3) C 13 s( 0.00%)p 1.00( 71.90%)d 0.39( 28.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0473 0.8466 0.0000 0.4793 -0.2265 0.0000 0.0000 88. (0.00146) RY*( 4) C 13 s( 16.83%)p 3.97( 66.79%)d 0.97( 16.38%) 0.0000 -0.0015 0.4049 0.0661 -0.0331 0.0198 -0.0241 -0.8160 -0.0000 -0.0000 -0.3312 -0.0000 -0.0000 -0.2251 0.0585 89. (0.00022) RY*( 5) C 13 s( 40.27%)p 0.76( 30.50%)d 0.73( 29.23%) 0.0000 -0.0071 0.5979 0.2125 -0.0192 -0.4108 -0.0039 0.3686 0.0000 0.0000 -0.4005 0.0000 0.0000 0.3628 0.0176 90. (0.00010) RY*( 6) C 13 s( 41.90%)p 0.20( 8.39%)d 1.19( 49.71%) 91. (0.00002) RY*( 7) C 13 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 92. (0.00002) RY*( 8) C 13 s( 56.55%)p 0.12( 7.01%)d 0.64( 36.44%) 93. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 14.62%)d 5.84( 85.38%) 94. (0.00001) RY*(10) C 13 s( 0.22%)p 2.01( 0.44%)d99.99( 99.34%) 95. (0.00347) RY*( 1) O 14 s( 0.36%)p99.99( 99.53%)d 0.28( 0.10%) -0.0000 -0.0007 0.0592 -0.0117 -0.0035 0.3097 0.0138 -0.9483 -0.0000 -0.0000 -0.0314 -0.0000 -0.0000 -0.0037 0.0050 96. (0.00032) RY*( 2) O 14 s( 35.90%)p 1.15( 41.28%)d 0.64( 22.82%) 0.0000 0.0192 0.5875 -0.1161 0.0443 0.5929 0.0182 0.2429 0.0000 0.0000 -0.2619 0.0000 0.0000 -0.3611 0.1711 97. (0.00008) RY*( 3) O 14 s( 50.76%)p 0.00( 0.24%)d 0.97( 49.00%) 98. (0.00005) RY*( 4) O 14 s( 0.00%)p 1.00( 86.20%)d 0.16( 13.80%) 99. (0.00002) RY*( 5) O 14 s( 58.51%)p 0.59( 34.60%)d 0.12( 6.88%) 100. (0.00000) RY*( 6) O 14 s( 52.60%)p 0.14( 7.59%)d 0.76( 39.82%) 101. (0.00000) RY*( 7) O 14 s( 0.00%)p 1.00( 7.70%)d11.98( 92.30%) 102. (0.00000) RY*( 8) O 14 s( 0.00%)p 1.00( 6.44%)d14.53( 93.56%) 103. (0.00000) RY*( 9) O 14 s( 1.68%)p 7.97( 13.41%)d50.48( 84.91%) 104. (0.00000) RY*(10) O 14 s( 0.19%)p20.84( 4.02%)d99.99( 95.79%) 105. (0.00342) RY*( 1) H 15 s(100.00%) -0.0127 0.9999 106. (0.00154) RY*( 1) H 16 s(100.00%) -0.0023 1.0000 107. (0.00154) RY*( 1) H 17 s(100.00%) -0.0023 1.0000 108. (0.01171) BD*( 1) C 1 - C 2 ( 49.66%) 0.7047* C 1 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0001 -0.5330 0.0128 -0.0011 -0.7413 -0.0029 -0.4073 -0.0047 -0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0074 0.0093 ( 50.34%) -0.7095* C 2 s( 27.07%)p 2.69( 72.89%)d 0.00( 0.04%) -0.0002 -0.5202 0.0116 -0.0009 0.7486 0.0023 0.4103 0.0024 -0.0000 0.0000 -0.0150 -0.0000 -0.0000 -0.0101 0.0100 109. (0.05559) BD*( 1) C 1 - C 13 ( 47.47%) 0.6890* C 1 s( 25.46%)p 2.93( 74.48%)d 0.00( 0.05%) -0.0002 -0.5045 0.0089 0.0002 0.6649 0.0122 -0.5501 0.0057 0.0000 -0.0000 0.0202 -0.0000 -0.0000 -0.0048 0.0101 ( 52.53%) -0.7248* C 13 s( 36.95%)p 1.70( 62.99%)d 0.00( 0.05%) -0.0002 -0.6079 -0.0062 -0.0009 -0.6081 0.0014 0.5101 0.0011 -0.0000 -0.0000 0.0208 -0.0000 -0.0000 -0.0051 0.0079 110. (0.01270) BD*( 1) C 1 - H 16 ( 37.14%) 0.6094* C 1 s( 23.07%)p 3.33( 76.87%)d 0.00( 0.06%) -0.0001 0.4802 0.0083 -0.0003 -0.0620 -0.0039 -0.5150 -0.0056 0.7067 -0.0126 0.0027 -0.0057 -0.0192 -0.0074 0.0120 ( 62.86%) -0.7928* H 16 s(100.00%) 1.0000 0.0023 111. (0.01270) BD*( 1) C 1 - H 17 ( 37.14%) 0.6094* C 1 s( 23.07%)p 3.33( 76.87%)d 0.00( 0.06%) -0.0001 0.4802 0.0083 -0.0003 -0.0620 -0.0039 -0.5150 -0.0056 -0.7067 0.0126 0.0027 0.0057 0.0192 -0.0074 0.0120 ( 62.86%) -0.7928* H 17 s(100.00%) 1.0000 0.0023 112. (0.00934) BD*( 1) C 2 - C 3 ( 49.79%) 0.7056* C 2 s( 27.60%)p 2.62( 72.37%)d 0.00( 0.04%) -0.0002 -0.5252 0.0109 -0.0010 -0.6595 0.0001 0.5374 0.0009 -0.0000 0.0000 0.0169 -0.0000 -0.0000 -0.0030 0.0094 ( 50.21%) -0.7086* C 3 s( 27.13%)p 2.68( 72.83%)d 0.00( 0.04%) -0.0002 -0.5207 0.0110 -0.0009 0.6631 0.0010 -0.5372 -0.0020 0.0000 -0.0000 0.0171 -0.0000 -0.0000 -0.0034 0.0094 113. (0.01476) BD*( 1) C 2 - H 11 ( 38.20%) 0.6180* C 2 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) 0.0001 -0.4762 -0.0096 0.0008 -0.0452 -0.0009 -0.5204 -0.0059 0.7067 -0.0100 -0.0011 0.0014 0.0218 0.0079 -0.0120 ( 61.80%) -0.7862* H 11 s(100.00%) -1.0000 -0.0030 114. (0.01476) BD*( 1) C 2 - H 12 ( 38.20%) 0.6180* C 2 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) 0.0001 -0.4762 -0.0096 0.0008 -0.0452 -0.0009 -0.5204 -0.0059 -0.7067 0.0100 -0.0011 -0.0014 -0.0218 0.0079 -0.0120 ( 61.80%) -0.7862* H 12 s(100.00%) -1.0000 -0.0030 115. (0.01765) BD*( 1) C 3 - C 4 ( 49.08%) 0.7005* C 3 s( 27.44%)p 2.64( 72.51%)d 0.00( 0.05%) -0.0002 -0.5237 0.0121 -0.0004 -0.7451 -0.0064 -0.4122 0.0011 0.0000 -0.0000 -0.0164 -0.0000 -0.0000 -0.0095 0.0098 ( 50.92%) -0.7136* C 4 s( 32.46%)p 2.08( 67.50%)d 0.00( 0.04%) -0.0000 -0.5698 -0.0007 -0.0009 0.7209 0.0038 0.3941 -0.0019 -0.0000 -0.0000 -0.0134 -0.0000 -0.0000 -0.0083 0.0118 116. (0.01506) BD*( 1) C 3 - H 9 ( 37.76%) 0.6145* C 3 s( 22.74%)p 3.40( 77.20%)d 0.00( 0.06%) -0.0001 0.4767 0.0098 -0.0006 -0.0472 0.0033 -0.5198 -0.0053 0.7067 -0.0107 0.0015 -0.0015 -0.0208 -0.0081 0.0117 ( 62.24%) -0.7889* H 9 s(100.00%) 1.0000 0.0025 117. (0.01506) BD*( 1) C 3 - H 10 ( 37.76%) 0.6145* C 3 s( 22.74%)p 3.40( 77.20%)d 0.00( 0.06%) -0.0001 0.4767 0.0098 -0.0006 -0.0472 0.0033 -0.5198 -0.0053 -0.7067 0.0107 0.0015 0.0015 0.0208 -0.0081 0.0117 ( 62.24%) -0.7889* H 10 s(100.00%) 1.0000 0.0025 118. (0.00791) BD*( 1) C 4 - C 5 ( 49.13%) 0.7010* C 4 s( 39.23%)p 1.55( 60.74%)d 0.00( 0.03%) -0.0000 -0.6259 0.0230 -0.0001 -0.6907 -0.0383 0.3589 0.0015 -0.0000 -0.0000 0.0134 -0.0000 -0.0000 -0.0081 0.0100 ( 50.87%) -0.7132* C 5 s( 39.64%)p 1.52( 60.32%)d 0.00( 0.04%) -0.0001 -0.6293 0.0202 -0.0000 0.6966 0.0278 -0.3416 -0.0211 -0.0000 -0.0000 0.0126 -0.0000 -0.0000 -0.0110 0.0118 119. (0.02336) BD*( 2) C 4 - C 5 ( 50.76%) 0.7125* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0286 0.0000 0.0230 -0.0112 0.0000 0.0000 ( 49.24%) -0.7017* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0304 0.0000 -0.0226 0.0117 0.0000 0.0000 120. (0.01687) BD*( 1) C 4 - H 8 ( 38.83%) 0.6231* C 4 s( 28.29%)p 2.53( 71.65%)d 0.00( 0.06%) 0.0004 -0.5315 -0.0205 0.0008 0.0421 -0.0082 -0.8453 0.0090 -0.0000 -0.0000 0.0015 -0.0000 -0.0000 0.0207 0.0134 ( 61.17%) -0.7821* H 8 s(100.00%) -1.0000 -0.0022 121. (0.00706) BD*( 1) C 5 - H 6 ( 39.06%) 0.6250* C 5 s( 30.42%)p 2.29( 69.52%)d 0.00( 0.06%) 0.0003 -0.5515 -0.0072 0.0005 -0.7108 -0.0073 -0.4356 0.0143 -0.0000 -0.0000 -0.0188 -0.0000 -0.0000 -0.0076 0.0134 ( 60.94%) -0.7806* H 6 s(100.00%) -1.0000 -0.0011 122. (0.01037) BD*( 1) C 5 - H 7 ( 39.43%) 0.6279* C 5 s( 29.95%)p 2.34( 69.99%)d 0.00( 0.06%) -0.0003 0.5472 0.0102 0.0005 0.0851 0.0208 -0.8320 -0.0001 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 -0.0203 -0.0137 ( 60.57%) -0.7783* H 7 s(100.00%) 1.0000 0.0020 123. (0.00502) BD*( 1) C 13 - O 14 ( 66.26%) 0.8140* C 13 s( 31.49%)p 2.17( 68.39%)d 0.00( 0.12%) 0.0000 -0.5572 0.0665 0.0040 0.7791 0.0787 0.2657 0.0129 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0254 0.0136 ( 33.74%) -0.5809* O 14 s( 42.34%)p 1.35( 57.27%)d 0.01( 0.39%) -0.0000 -0.6504 0.0196 0.0002 -0.7182 0.0100 -0.2380 0.0056 0.0000 0.0000 -0.0324 0.0000 0.0000 -0.0457 0.0285 124. (0.04012) BD*( 2) C 13 - O 14 ( 65.82%) 0.8113* C 13 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0377 0.0000 -0.0381 -0.0130 0.0000 0.0000 ( 34.18%) -0.5846* O 14 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0113 0.0000 0.0554 0.0181 0.0000 0.0000 125. (0.06585) BD*( 1) C 13 - H 15 ( 41.33%) 0.6429* C 13 s( 31.67%)p 2.15( 68.24%)d 0.00( 0.08%) 0.0002 -0.5619 -0.0311 -0.0008 -0.1231 0.0234 -0.8164 0.0143 -0.0000 -0.0000 -0.0120 -0.0000 -0.0000 0.0237 0.0106 ( 58.67%) -0.7660* H 15 s(100.00%) -0.9999 -0.0127 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 13 90.0 142.2 90.0 141.2 1.0 90.0 319.9 2.3 12. BD ( 2) C 4 - C 5 90.0 333.6 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - H 6 90.0 31.9 90.0 30.4 1.5 -- -- -- 15. BD ( 1) C 5 - H 7 90.0 275.5 90.0 277.3 1.7 -- -- -- 17. BD ( 2) C 13 - O 14 90.0 198.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 13 - H 15 90.0 77.8 90.0 82.9 5.1 -- -- -- 26. LP ( 1) O 14 -- -- 90.0 198.6 -- -- -- -- 27. LP ( 2) O 14 -- -- 90.0 288.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 50. RY*( 3) C 3 1.11 1.52 0.037 1. BD ( 1) C 1 - C 2 / 88. RY*( 4) C 13 0.91 1.69 0.035 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 16 0.64 1.04 0.023 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 1 - H 17 0.64 1.04 0.023 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - C 3 0.67 0.99 0.023 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 2 - H 11 0.51 1.04 0.021 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 2 - H 12 0.51 1.04 0.021 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - C 4 1.88 1.03 0.039 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 13 - O 14 2.36 1.22 0.048 2. BD ( 1) C 1 - C 13 / 39. RY*( 2) C 2 0.65 1.44 0.027 2. BD ( 1) C 1 - C 13 / 40. RY*( 3) C 2 0.60 1.59 0.028 2. BD ( 1) C 1 - C 13 / 95. RY*( 1) O 14 1.47 1.77 0.046 2. BD ( 1) C 1 - C 13 /108. BD*( 1) C 1 - C 2 0.72 1.02 0.024 2. BD ( 1) C 1 - C 13 /112. BD*( 1) C 2 - C 3 1.94 1.02 0.040 3. BD ( 1) C 1 - H 16 / 38. RY*( 1) C 2 0.61 1.55 0.028 3. BD ( 1) C 1 - H 16 / 87. RY*( 3) C 13 0.69 1.45 0.029 3. BD ( 1) C 1 - H 16 /113. BD*( 1) C 2 - H 11 2.68 0.94 0.045 3. BD ( 1) C 1 - H 16 /124. BD*( 2) C 13 - O 14 4.44 0.52 0.043 3. BD ( 1) C 1 - H 16 /125. BD*( 1) C 13 - H 15 1.31 0.91 0.031 4. BD ( 1) C 1 - H 17 / 38. RY*( 1) C 2 0.61 1.55 0.028 4. BD ( 1) C 1 - H 17 / 87. RY*( 3) C 13 0.69 1.45 0.029 4. BD ( 1) C 1 - H 17 /114. BD*( 1) C 2 - H 12 2.68 0.94 0.045 4. BD ( 1) C 1 - H 17 /124. BD*( 2) C 13 - O 14 4.44 0.52 0.043 4. BD ( 1) C 1 - H 17 /125. BD*( 1) C 13 - H 15 1.31 0.91 0.031 5. BD ( 1) C 2 - C 3 / 29. RY*( 2) C 1 1.15 1.49 0.037 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 4 1.22 1.73 0.041 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 1 - C 2 0.73 0.98 0.024 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - C 13 1.99 0.98 0.040 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 2 - H 11 0.57 1.03 0.022 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 2 - H 12 0.57 1.03 0.022 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - C 4 0.66 1.02 0.023 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 3 - H 9 0.55 1.04 0.021 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 3 - H 10 0.55 1.04 0.021 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - C 5 2.12 1.28 0.047 6. BD ( 1) C 2 - H 11 / 30. RY*( 3) C 1 0.68 1.57 0.029 6. BD ( 1) C 2 - H 11 / 49. RY*( 2) C 3 0.65 1.59 0.029 6. BD ( 1) C 2 - H 11 /110. BD*( 1) C 1 - H 16 2.90 0.93 0.046 6. BD ( 1) C 2 - H 11 /116. BD*( 1) C 3 - H 9 2.68 0.94 0.045 7. BD ( 1) C 2 - H 12 / 30. RY*( 3) C 1 0.68 1.57 0.029 7. BD ( 1) C 2 - H 12 / 49. RY*( 2) C 3 0.65 1.59 0.029 7. BD ( 1) C 2 - H 12 /111. BD*( 1) C 1 - H 17 2.90 0.93 0.046 7. BD ( 1) C 2 - H 12 /117. BD*( 1) C 3 - H 10 2.68 0.94 0.045 8. BD ( 1) C 3 - C 4 / 40. RY*( 3) C 2 0.99 1.56 0.035 8. BD ( 1) C 3 - C 4 / 68. RY*( 1) C 5 1.61 1.73 0.047 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 1 - C 2 1.92 1.00 0.039 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - C 3 0.72 1.00 0.024 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - H 9 0.59 1.05 0.022 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 3 - H 10 0.59 1.05 0.022 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - C 5 2.09 1.29 0.047 8. BD ( 1) C 3 - C 4 /121. BD*( 1) C 5 - H 6 2.40 1.09 0.046 9. BD ( 1) C 3 - H 9 / 38. RY*( 1) C 2 0.53 1.53 0.026 9. BD ( 1) C 3 - H 9 / 60. RY*( 3) C 4 0.84 1.29 0.030 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 2 - H 11 2.83 0.93 0.046 9. BD ( 1) C 3 - H 9 /119. BD*( 2) C 4 - C 5 2.95 0.55 0.036 9. BD ( 1) C 3 - H 9 /120. BD*( 1) C 4 - H 8 1.44 0.96 0.033 10. BD ( 1) C 3 - H 10 / 38. RY*( 1) C 2 0.53 1.53 0.026 10. BD ( 1) C 3 - H 10 / 60. RY*( 3) C 4 0.84 1.29 0.030 10. BD ( 1) C 3 - H 10 /114. BD*( 1) C 2 - H 12 2.83 0.93 0.046 10. BD ( 1) C 3 - H 10 /119. BD*( 2) C 4 - C 5 2.95 0.55 0.036 10. BD ( 1) C 3 - H 10 /120. BD*( 1) C 4 - H 8 1.44 0.96 0.033 11. BD ( 1) C 4 - C 5 / 48. RY*( 1) C 3 1.04 1.50 0.035 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 2 - C 3 1.05 1.12 0.031 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 3 - C 4 1.93 1.16 0.042 11. BD ( 1) C 4 - C 5 /120. BD*( 1) C 4 - H 8 1.41 1.21 0.037 11. BD ( 1) C 4 - C 5 /121. BD*( 1) C 5 - H 6 1.05 1.22 0.032 11. BD ( 1) C 4 - C 5 /122. BD*( 1) C 5 - H 7 0.95 1.21 0.030 12. BD ( 2) C 4 - C 5 /116. BD*( 1) C 3 - H 9 1.92 0.71 0.033 12. BD ( 2) C 4 - C 5 /117. BD*( 1) C 3 - H 10 1.92 0.71 0.033 13. BD ( 1) C 4 - H 8 / 48. RY*( 1) C 3 0.85 1.27 0.030 13. BD ( 1) C 4 - H 8 / 68. RY*( 1) C 5 1.07 1.63 0.037 13. BD ( 1) C 4 - H 8 /116. BD*( 1) C 3 - H 9 0.82 0.95 0.025 13. BD ( 1) C 4 - H 8 /117. BD*( 1) C 3 - H 10 0.82 0.95 0.025 13. BD ( 1) C 4 - H 8 /118. BD*( 1) C 4 - C 5 1.23 1.19 0.034 13. BD ( 1) C 4 - H 8 /122. BD*( 1) C 5 - H 7 4.49 0.98 0.059 14. BD ( 1) C 5 - H 6 / 58. RY*( 1) C 4 1.77 1.65 0.048 14. BD ( 1) C 5 - H 6 /115. BD*( 1) C 3 - C 4 6.06 0.94 0.067 14. BD ( 1) C 5 - H 6 /118. BD*( 1) C 4 - C 5 1.36 1.20 0.036 15. BD ( 1) C 5 - H 7 / 59. RY*( 2) C 4 2.19 1.32 0.048 15. BD ( 1) C 5 - H 7 /118. BD*( 1) C 4 - C 5 1.17 1.20 0.034 15. BD ( 1) C 5 - H 7 /120. BD*( 1) C 4 - H 8 4.67 0.99 0.061 16. BD ( 1) C 13 - O 14 / 85. RY*( 1) C 13 1.30 1.81 0.043 16. BD ( 1) C 13 - O 14 /108. BD*( 1) C 1 - C 2 0.79 1.47 0.030 17. BD ( 2) C 13 - O 14 /110. BD*( 1) C 1 - H 16 0.98 0.81 0.025 17. BD ( 2) C 13 - O 14 /111. BD*( 1) C 1 - H 17 0.98 0.81 0.025 18. BD ( 1) C 13 - H 15 / 28. RY*( 1) C 1 1.34 1.23 0.036 18. BD ( 1) C 13 - H 15 / 95. RY*( 1) O 14 1.55 1.67 0.046 18. BD ( 1) C 13 - H 15 /110. BD*( 1) C 1 - H 16 0.78 0.98 0.025 18. BD ( 1) C 13 - H 15 /111. BD*( 1) C 1 - H 17 0.78 0.98 0.025 19. CR ( 1) C 1 / 39. RY*( 2) C 2 0.68 10.87 0.077 19. CR ( 1) C 1 / 89. RY*( 5) C 13 0.55 11.39 0.071 20. CR ( 1) C 2 / 28. RY*( 1) C 1 1.19 10.75 0.101 20. CR ( 1) C 2 / 48. RY*( 1) C 3 0.94 10.83 0.090 21. CR ( 1) C 3 / 39. RY*( 2) C 2 0.81 10.87 0.084 21. CR ( 1) C 3 / 59. RY*( 2) C 4 0.83 10.86 0.085 21. CR ( 1) C 3 /118. BD*( 1) C 4 - C 5 0.56 10.74 0.069 22. CR ( 1) C 4 / 50. RY*( 3) C 3 0.68 10.97 0.077 22. CR ( 1) C 4 / 69. RY*( 2) C 5 2.74 10.74 0.153 22. CR ( 1) C 4 /118. BD*( 1) C 4 - C 5 0.93 10.73 0.089 22. CR ( 1) C 4 /121. BD*( 1) C 5 - H 6 0.69 10.53 0.076 22. CR ( 1) C 4 /122. BD*( 1) C 5 - H 7 0.77 10.52 0.080 23. CR ( 1) C 5 / 59. RY*( 2) C 4 2.77 10.84 0.155 23. CR ( 1) C 5 / 61. RY*( 4) C 4 0.59 11.20 0.073 23. CR ( 1) C 5 /115. BD*( 1) C 3 - C 4 1.22 10.46 0.101 23. CR ( 1) C 5 /118. BD*( 1) C 4 - C 5 1.02 10.72 0.093 23. CR ( 1) C 5 /120. BD*( 1) C 4 - H 8 0.80 10.51 0.082 24. CR ( 1) C 13 / 29. RY*( 2) C 1 0.72 11.05 0.080 25. CR ( 1) O 14 / 85. RY*( 1) C 13 5.26 19.61 0.288 26. LP ( 1) O 14 / 85. RY*( 1) C 13 12.75 1.42 0.120 26. LP ( 1) O 14 /109. BD*( 1) C 1 - C 13 1.39 1.08 0.035 26. LP ( 1) O 14 /125. BD*( 1) C 13 - H 15 1.11 1.09 0.032 27. LP ( 2) O 14 / 86. RY*( 2) C 13 2.27 2.29 0.066 27. LP ( 2) O 14 / 89. RY*( 5) C 13 1.09 1.59 0.038 27. LP ( 2) O 14 /105. RY*( 1) H 15 0.69 0.89 0.023 27. LP ( 2) O 14 /108. BD*( 1) C 1 - C 2 0.59 0.65 0.018 27. LP ( 2) O 14 /109. BD*( 1) C 1 - C 13 20.07 0.65 0.104 27. LP ( 2) O 14 /125. BD*( 1) C 13 - H 15 21.99 0.66 0.109 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O) 1. BD ( 1) C 1 - C 2 1.98576 -0.60779 123(v),115(v),50(v),88(v) 112(g),110(g),111(g),113(g) 114(g) 2. BD ( 1) C 1 - C 13 1.98990 -0.63820 112(v),95(v),108(g),39(v) 40(v) 3. BD ( 1) C 1 - H 16 1.96686 -0.50552 124(v),113(v),125(v),87(v) 38(v) 4. BD ( 1) C 1 - H 17 1.96686 -0.50552 124(v),114(v),125(v),87(v) 38(v) 5. BD ( 1) C 2 - C 3 1.98488 -0.59690 118(v),109(v),58(v),29(v) 108(g),115(g),113(g),114(g) 116(g),117(g) 6. BD ( 1) C 2 - H 11 1.98080 -0.49777 110(v),116(v),30(v),49(v) 7. BD ( 1) C 2 - H 12 1.98080 -0.49777 111(v),117(v),30(v),49(v) 8. BD ( 1) C 3 - C 4 1.98265 -0.61257 121(v),118(g),108(v),68(v) 40(v),112(g),116(g),117(g) 9. BD ( 1) C 3 - H 9 1.97458 -0.49369 119(v),113(v),120(v),60(v) 38(v) 10. BD ( 1) C 3 - H 10 1.97458 -0.49369 119(v),114(v),120(v),60(v) 38(v) 11. BD ( 1) C 4 - C 5 1.99094 -0.73579 115(g),120(g),121(g),112(v) 48(v),122(g) 12. BD ( 2) C 4 - C 5 1.98760 -0.26591 116(v),117(v) 13. BD ( 1) C 4 - H 8 1.98038 -0.51167 122(v),118(g),68(v),48(v) 116(v),117(v) 14. BD ( 1) C 5 - H 6 1.98548 -0.51497 115(v),58(v),118(g) 15. BD ( 1) C 5 - H 7 1.98637 -0.51516 120(v),59(v),118(g) 16. BD ( 1) C 13 - O 14 1.99785 -1.08000 85(g),108(v) 17. BD ( 2) C 13 - O 14 1.99512 -0.38153 110(v),111(v) 18. BD ( 1) C 13 - H 15 1.99081 -0.54303 95(v),28(v),110(v),111(v) 19. CR ( 1) C 1 1.99928 -10.06761 39(v),89(v) 20. CR ( 1) C 2 1.99935 -10.06353 28(v),48(v) 21. CR ( 1) C 3 1.99929 -10.05963 59(v),39(v),118(v) 22. CR ( 1) C 4 1.99912 -10.05084 69(v),118(g),122(v),121(v) 50(v) 23. CR ( 1) C 5 1.99911 -10.04135 59(v),115(v),118(g),120(v) 61(v) 24. CR ( 1) C 13 1.99952 -10.16039 29(v) 25. CR ( 1) O 14 1.99981 -18.88946 85(v) 26. LP ( 1) O 14 1.98345 -0.69106 85(v),109(v),125(v) 27. LP ( 2) O 14 1.88303 -0.26410 125(v),109(v),86(v),89(v) 105(r),108(r) 28. RY*( 1) C 1 0.00367 0.68566 29. RY*( 2) C 1 0.00217 0.89251 30. RY*( 3) C 1 0.00196 1.07496 31. RY*( 4) C 1 0.00057 1.48423 32. RY*( 5) C 1 0.00019 1.84306 33. RY*( 6) C 1 0.00008 2.24528 34. RY*( 7) C 1 0.00004 2.13545 35. RY*( 8) C 1 0.00000 1.88456 36. RY*( 9) C 1 0.00001 3.97386 37. RY*( 10) C 1 0.00001 2.05986 38. RY*( 1) C 2 0.00293 1.04124 39. RY*( 2) C 2 0.00259 0.80602 40. RY*( 3) C 2 0.00200 0.95224 41. RY*( 4) C 2 0.00025 1.86115 42. RY*( 5) C 2 0.00019 1.29961 43. RY*( 6) C 2 0.00011 2.14496 44. RY*( 7) C 2 0.00004 2.21614 45. RY*( 8) C 2 0.00002 1.94398 46. RY*( 9) C 2 0.00000 4.02418 47. RY*( 10) C 2 0.00001 2.01872 48. RY*( 1) C 3 0.00314 0.76217 49. RY*( 2) C 3 0.00213 1.09543 50. RY*( 3) C 3 0.00204 0.91648 51. RY*( 4) C 3 0.00038 1.88367 52. RY*( 5) C 3 0.00023 1.32710 53. RY*( 6) C 3 0.00008 2.19670 54. RY*( 7) C 3 0.00003 2.36182 55. RY*( 8) C 3 0.00000 1.85889 56. RY*( 9) C 3 0.00000 3.85727 57. RY*( 10) C 3 0.00000 2.09301 58. RY*( 1) C 4 0.00408 1.13523 59. RY*( 2) C 4 0.00305 0.80278 60. RY*( 3) C 4 0.00211 0.80098 61. RY*( 4) C 4 0.00047 1.15955 62. RY*( 5) C 4 0.00008 2.40725 63. RY*( 6) C 4 0.00004 2.60659 64. RY*( 7) C 4 0.00001 1.81516 65. RY*( 8) C 4 0.00001 1.80413 66. RY*( 9) C 4 0.00000 3.48306 67. RY*( 10) C 4 0.00001 2.22025 68. RY*( 1) C 5 0.00374 1.11440 69. RY*( 2) C 5 0.00119 0.68779 70. RY*( 3) C 5 0.00006 0.77620 71. RY*( 4) C 5 0.00001 3.88123 72. RY*( 5) C 5 0.00001 1.02807 73. RY*( 6) C 5 0.00001 2.23845 74. RY*( 7) C 5 0.00000 1.71403 75. RY*( 8) C 5 0.00000 1.72117 76. RY*( 9) C 5 0.00001 2.17335 77. RY*( 10) C 5 0.00001 2.13940 78. RY*( 1) H 6 0.00070 0.60413 79. RY*( 1) H 7 0.00091 0.61024 80. RY*( 1) H 8 0.00119 0.61476 81. RY*( 1) H 9 0.00146 0.65477 82. RY*( 1) H 10 0.00146 0.65477 83. RY*( 1) H 11 0.00178 0.65316 84. RY*( 1) H 12 0.00178 0.65316 85. RY*( 1) C 13 0.01269 0.72511 86. RY*( 2) C 13 0.00406 2.02586 87. RY*( 3) C 13 0.00179 0.94850 88. RY*( 4) C 13 0.00146 1.08533 89. RY*( 5) C 13 0.00022 1.32660 90. RY*( 6) C 13 0.00010 2.69543 91. RY*( 7) C 13 0.00002 1.99345 92. RY*( 8) C 13 0.00002 3.34058 93. RY*( 9) C 13 0.00000 1.67749 94. RY*( 10) C 13 0.00001 2.23582 95. RY*( 1) O 14 0.00347 1.13182 96. RY*( 2) O 14 0.00032 1.62966 97. RY*( 3) O 14 0.00008 2.40891 98. RY*( 4) O 14 0.00005 1.09111 99. RY*( 5) O 14 0.00002 1.57573 100. RY*( 6) O 14 0.00000 2.93944 101. RY*( 7) O 14 0.00000 1.81463 102. RY*( 8) O 14 0.00000 1.74262 103. RY*( 9) O 14 0.00000 2.24703 104. RY*( 10) O 14 0.00000 1.92901 105. RY*( 1) H 15 0.00342 0.63045 106. RY*( 1) H 16 0.00154 0.64601 107. RY*( 1) H 17 0.00154 0.64601 108. BD*( 1) C 1 - C 2 0.01171 0.38580 109. BD*( 1) C 1 - C 13 0.05559 0.38769 110. BD*( 1) C 1 - H 16 0.01270 0.43298 111. BD*( 1) C 1 - H 17 0.01270 0.43298 112. BD*( 1) C 2 - C 3 0.00934 0.38622 113. BD*( 1) C 2 - H 11 0.01476 0.43660 114. BD*( 1) C 2 - H 12 0.01476 0.43660 115. BD*( 1) C 3 - C 4 0.01765 0.42342 116. BD*( 1) C 3 - H 9 0.01506 0.44061 117. BD*( 1) C 3 - H 10 0.01506 0.44061 118. BD*( 1) C 4 - C 5 0.00791 0.68136 119. BD*( 2) C 4 - C 5 0.02336 0.05328 120. BD*( 1) C 4 - H 8 0.01687 0.47024 121. BD*( 1) C 5 - H 6 0.00706 0.48027 122. BD*( 1) C 5 - H 7 0.01037 0.47222 123. BD*( 1) C 13 - O 14 0.00502 0.61118 124. BD*( 2) C 13 - O 14 0.04012 0.00992 125. BD*( 1) C 13 - H 15 0.06585 0.40021 ------------------------------- Total Lewis 53.56422 ( 99.1930%) Valence non-Lewis 0.35591 ( 0.6591%) Rydberg non-Lewis 0.07988 ( 0.1479%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\12-Apr-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C6H10O\\0,1\C\C,1,1.530636421\C,2,1.534051762,1,113.1147894\C,3,1.5 15666912,2,113.1438568,1,180.,0\C,4,1.332949932,3,125.2215495,2,180.,0 \H,5,1.086519872,4,121.6434612,3,180.,0\H,5,1.088777407,4,121.9722776, 3,0.,0\H,4,1.091261277,3,116.1109415,2,0.,0\H,3,1.099606904,2,109.1508 564,1,-57.53440379,0\H,3,1.099606904,2,109.1508564,1,57.53440379,0\H,2 ,1.099512767,1,109.4748123,3,122.0668068,0\H,2,1.099512767,1,109.47481 23,3,-122.0668068,0\C,1,1.5200203,2,113.8491084,3,180.,0\O,13,1.210317 231,1,124.0105042,2,180.,0\H,13,1.115689842,1,115.5581848,2,0.,0\H,1,1 .09939502,2,111.0868362,3,58.58195226,0\H,1,1.09939502,2,111.0868362,3 ,-58.58195226,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-309.8430084\R MSD=3.128e-09\Dipole=0.4025639,0.,0.8871582\Quadrupole=2.210039,3.1269 642,-5.3370032,0.,-5.2060422,0.\PG=CS [SG(C6H4O1),X(H6)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:53:51 2019.