Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610658/Gau-32408.inp" -scrdir="/scratch/webmo-5066/610658/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32409. 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 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 11 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53781 B2 1.50895 B3 1.33237 B4 1.08599 B5 1.08674 B6 1.08949 B7 1.4364 B8 0.97018 B9 1.10461 B10 1.5087 B11 1.33413 B12 1.08674 B13 1.08627 B14 1.09127 B15 1.10165 B16 1.09937 A1 116.29663 A2 127.29451 A3 122.57933 A4 120.96896 A5 112.9412 A6 110.18977 A7 107.37632 A8 108.33017 A9 117.94335 A10 127.72882 A11 121.02935 A12 122.61458 A13 114.00932 A14 107.0806 A15 108.75151 D1 10.34644 D2 1.16961 D3 -179.82733 D4 -168.93798 D5 -119.11716 D6 -65.92292 D7 121.76827 D8 -78.33861 D9 5.80083 D10 -178.58777 D11 2.37221 D12 -172.93481 D13 160.59356 D14 47.90078 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 1.537812 3 6 0 1.352789 0.000000 2.206303 4 6 0 2.538478 0.190365 1.629153 5 1 0 2.646462 0.391854 0.567492 6 1 0 3.454863 0.166098 2.212810 7 1 0 1.297280 -0.192507 3.277208 8 8 0 -0.656000 -1.177768 2.033556 9 1 0 -1.590275 -1.117890 1.779029 10 1 0 -0.552052 0.891471 1.885203 11 6 0 0.269396 1.305293 -0.706974 12 6 0 0.619050 2.471829 -0.162143 13 1 0 0.765130 3.355896 -0.777029 14 1 0 0.788014 2.592811 0.904068 15 1 0 0.134900 1.260226 -1.788981 16 1 0 -0.993228 -0.349897 -0.323572 17 1 0 0.697918 -0.772422 -0.353410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537812 0.000000 3 C 2.588013 1.508946 0.000000 4 C 3.022292 2.547244 1.332366 0.000000 5 H 2.734842 2.845845 2.124345 1.085993 0.000000 6 H 4.106117 3.524101 2.108636 1.086741 1.847038 7 H 3.529885 2.178415 1.089485 2.098392 3.082910 8 O 2.439841 1.436397 2.334997 3.498574 3.939456 9 H 2.635071 1.958785 3.177084 4.333658 4.658014 10 H 2.157191 1.104609 2.127497 3.179385 3.495207 11 C 1.508701 2.610638 3.371159 3.442280 2.847645 12 C 2.553321 3.063169 3.501121 3.478221 2.994840 13 H 3.528631 4.148005 4.528537 4.353741 3.759347 14 H 2.856742 2.783032 2.955919 3.059677 2.900229 15 H 2.192447 3.560045 4.362765 4.313401 3.551758 16 H 1.101649 2.138617 3.467923 4.071605 3.819887 17 H 1.099374 2.158806 2.752748 2.871441 2.449576 6 7 8 9 10 6 H 0.000000 7 H 2.432428 0.000000 8 O 4.328661 2.516488 0.000000 9 H 5.224003 3.382136 0.970175 0.000000 10 H 4.085200 2.555917 2.077153 2.264224 0.000000 11 C 4.468793 4.378774 3.812147 3.938325 2.750529 12 C 4.358742 4.403160 4.445943 4.640619 2.839126 13 H 5.133090 5.413980 5.520245 5.665344 3.859513 14 H 3.835861 3.694475 4.192635 4.493453 2.377596 15 H 5.313531 5.397021 4.602297 4.621944 3.755997 16 H 5.146358 4.270459 2.520943 2.316724 2.571832 17 H 3.881630 3.725174 2.773987 3.146819 3.056526 11 12 13 14 15 11 C 0.000000 12 C 1.334130 0.000000 13 H 2.110836 1.086737 0.000000 14 H 2.126529 1.086274 1.846323 0.000000 15 H 1.091265 2.085422 2.411031 3.074875 0.000000 16 H 2.116807 3.253864 4.126784 3.652321 2.452059 17 H 2.150707 3.250841 4.150540 3.593628 2.551375 16 17 16 H 0.000000 17 H 1.743386 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363662 -0.896858 0.632457 2 6 0 -0.724438 -0.416248 -0.342180 3 6 0 -1.120858 1.035981 -0.238257 4 6 0 -0.511278 1.991038 0.462798 5 1 0 0.387952 1.806857 1.043181 6 1 0 -0.889471 3.009843 0.466495 7 1 0 -2.017332 1.273435 -0.810033 8 8 0 -1.941939 -1.146980 -0.125480 9 1 0 -1.772556 -2.070815 -0.368540 10 1 0 -0.373558 -0.601029 -1.373151 11 6 0 1.798562 -0.556841 0.313666 12 6 0 2.254535 0.214851 -0.674506 13 1 0 3.320593 0.369185 -0.818380 14 1 0 1.594905 0.732407 -1.365169 15 1 0 2.524793 -1.029429 0.977072 16 1 0 0.289925 -1.994832 0.683891 17 1 0 0.109153 -0.551316 1.644608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3840110 2.0902755 1.4997060 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 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 **** 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 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 **** 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 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 **** 12 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 **** 13 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 **** 14 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 **** 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 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 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 294.3690525365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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. Keep R1 ints in memory in canonical form, NReq=32012890. 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) = -309.813430759 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14155 -10.24021 -10.19244 -10.19032 -10.18504 Alpha occ. eigenvalues -- -10.17820 -10.17799 -1.01444 -0.80476 -0.76388 Alpha occ. eigenvalues -- -0.70610 -0.64869 -0.56558 -0.52682 -0.51186 Alpha occ. eigenvalues -- -0.47873 -0.45583 -0.43995 -0.41191 -0.38881 Alpha occ. eigenvalues -- -0.37704 -0.36078 -0.34870 -0.32099 -0.27474 Alpha occ. eigenvalues -- -0.25880 -0.24869 Alpha virt. eigenvalues -- 0.01542 0.02254 0.08367 0.10594 0.12222 Alpha virt. eigenvalues -- 0.13352 0.14613 0.16088 0.17970 0.18521 Alpha virt. eigenvalues -- 0.19527 0.20656 0.22832 0.25843 0.29673 Alpha virt. eigenvalues -- 0.31948 0.35421 0.39288 0.49870 0.52363 Alpha virt. eigenvalues -- 0.53720 0.55004 0.56830 0.60359 0.62136 Alpha virt. eigenvalues -- 0.63049 0.63847 0.65671 0.67489 0.68936 Alpha virt. eigenvalues -- 0.72415 0.75011 0.75890 0.79065 0.83610 Alpha virt. eigenvalues -- 0.85454 0.85796 0.88111 0.88665 0.89746 Alpha virt. eigenvalues -- 0.91061 0.92126 0.93917 0.96636 0.99797 Alpha virt. eigenvalues -- 1.01178 1.03128 1.07182 1.10996 1.12504 Alpha virt. eigenvalues -- 1.19292 1.22302 1.29337 1.33575 1.43662 Alpha virt. eigenvalues -- 1.44669 1.49250 1.52088 1.59067 1.66971 Alpha virt. eigenvalues -- 1.68306 1.70988 1.76951 1.81853 1.84386 Alpha virt. eigenvalues -- 1.89193 1.91645 1.92867 1.96941 1.99038 Alpha virt. eigenvalues -- 2.01307 2.09328 2.11044 2.12071 2.17820 Alpha virt. eigenvalues -- 2.19961 2.25817 2.29444 2.34133 2.38859 Alpha virt. eigenvalues -- 2.45242 2.45854 2.48445 2.53599 2.57222 Alpha virt. eigenvalues -- 2.58865 2.75423 2.84029 2.88104 2.92353 Alpha virt. eigenvalues -- 2.99964 3.76929 4.12083 4.12992 4.22540 Alpha virt. eigenvalues -- 4.27286 4.41566 4.60051 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14155 -10.24021 -10.19244 -10.19032 -10.18504 1 1 C 1S 0.00001 0.00189 0.05761 0.99139 0.00031 2 2S 0.00010 -0.00045 0.00269 0.05050 -0.00005 3 2PX -0.00004 0.00006 -0.00024 0.00012 0.00008 4 2PY 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-0.00026 -0.00048 119 2S 0.00020 -0.00372 -0.00034 -0.00336 -0.00577 120 15 H 1S -0.00191 0.03065 0.04306 0.01871 0.03669 121 2S -0.00102 0.01209 0.02916 0.01195 0.02366 122 16 H 1S 0.00000 -0.00017 -0.00028 -0.00019 -0.00004 123 2S 0.00017 -0.00248 -0.00323 -0.00348 -0.00020 124 17 H 1S 0.00000 -0.00015 -0.00032 0.00000 -0.00015 125 2S 0.00015 -0.00251 -0.00410 -0.00000 -0.00298 91 92 93 94 95 91 3S 0.23151 92 3PX 0.00000 0.06003 93 3PY 0.00000 0.00000 0.10828 94 3PZ 0.00000 0.00000 -0.00000 0.07984 95 4XX -0.00003 0.00000 0.00000 0.00000 0.00104 96 4YY -0.00470 0.00000 0.00000 0.00000 -0.00002 97 4ZZ -0.00236 0.00000 0.00000 0.00000 -0.00006 98 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 99 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 101 12 C 1S -0.00044 -0.00020 -0.00065 -0.00102 0.00002 102 2S 0.00995 0.00224 0.00761 0.01189 -0.00072 103 2PX 0.00466 0.00298 0.00086 0.00024 0.00006 104 2PY 0.00919 0.00219 0.01248 0.02404 -0.00049 105 2PZ 0.01493 0.00197 0.02394 0.00090 -0.00078 106 3S 0.00459 0.00084 0.00763 0.01234 -0.00165 107 3PX 0.00299 0.00146 0.00068 0.00008 -0.00038 108 3PY 0.00638 0.00119 0.03407 0.02349 -0.00040 109 3PZ 0.00967 0.00023 0.02349 0.01116 -0.00068 110 4XX -0.00127 -0.00025 -0.00001 -0.00014 0.00004 111 4YY 0.00021 0.00012 -0.00119 0.00113 0.00000 112 4ZZ 0.00095 0.00017 0.00139 -0.00148 -0.00003 113 4XY 0.00009 0.00010 0.00002 0.00011 -0.00000 114 4XZ 0.00015 0.00017 0.00012 -0.00000 -0.00000 115 4YZ 0.00036 0.00007 0.00008 -0.00000 -0.00006 116 13 H 1S -0.00247 -0.00010 0.00027 0.00038 0.00006 117 2S -0.00684 -0.00346 -0.00006 -0.00004 0.00072 118 14 H 1S -0.00136 0.00013 -0.00119 -0.00220 -0.00001 119 2S -0.00385 0.00002 -0.00427 -0.00687 -0.00016 120 15 H 1S 0.03793 0.02114 0.00919 0.01745 0.00028 121 2S 0.02028 0.02270 0.00804 0.01554 0.00027 122 16 H 1S -0.00299 -0.00128 -0.00191 0.00011 -0.00001 123 2S -0.00737 -0.00181 -0.00729 0.00104 -0.00034 124 17 H 1S -0.00229 -0.00147 -0.00000 -0.00228 0.00001 125 2S -0.00502 -0.00286 -0.00002 -0.00771 -0.00018 96 97 98 99 100 96 4YY 0.00101 97 4ZZ 0.00001 0.00093 98 4XY -0.00000 0.00000 0.00092 99 4XZ -0.00000 0.00000 0.00000 0.00133 100 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00055 101 12 C 1S -0.00001 -0.00006 -0.00004 -0.00007 -0.00015 102 2S 0.00002 0.00065 0.00035 0.00060 0.00121 103 2PX 0.00016 0.00056 0.00029 0.00047 0.00073 104 2PY -0.00064 0.00165 -0.00003 0.00096 -0.00007 105 2PZ 0.00084 -0.00138 0.00093 0.00031 0.00067 106 3S 0.00033 0.00089 0.00015 0.00025 0.00039 107 3PX 0.00012 0.00021 0.00015 0.00028 0.00008 108 3PY -0.00138 0.00184 0.00005 0.00018 0.00008 109 3PZ 0.00163 -0.00154 0.00017 -0.00000 -0.00001 110 4XX 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 111 4YY -0.00002 0.00009 -0.00001 -0.00004 -0.00001 112 4ZZ 0.00009 -0.00003 -0.00005 -0.00007 0.00005 113 4XY -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 114 4XZ -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 115 4YZ -0.00001 0.00005 -0.00002 -0.00003 0.00005 116 13 H 1S -0.00000 -0.00001 0.00005 0.00007 -0.00001 117 2S -0.00009 -0.00028 0.00016 0.00023 -0.00009 118 14 H 1S 0.00002 0.00006 0.00001 0.00001 0.00005 119 2S 0.00021 0.00047 0.00004 0.00006 0.00015 120 15 H 1S -0.00047 0.00037 0.00167 0.00316 0.00096 121 2S -0.00004 0.00113 0.00038 0.00070 0.00015 122 16 H 1S 0.00005 -0.00000 0.00010 0.00000 0.00001 123 2S 0.00070 -0.00013 0.00035 -0.00000 0.00003 124 17 H 1S -0.00000 0.00003 0.00000 0.00008 0.00000 125 2S -0.00022 0.00058 0.00000 0.00029 0.00000 101 102 103 104 105 101 12 C 1S 2.05324 102 2S -0.01369 0.31802 103 2PX 0.00000 0.00000 0.41188 104 2PY 0.00000 0.00000 -0.00000 0.36537 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.38573 106 3S -0.03031 0.21747 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.08699 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00000 0.11914 -0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00000 0.10701 110 4XX -0.00169 0.00310 0.00000 0.00000 0.00000 111 4YY -0.00112 -0.00737 0.00000 0.00000 0.00000 112 4ZZ -0.00128 -0.00415 0.00000 0.00000 0.00000 113 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00199 0.03230 0.09417 0.00188 0.00161 117 2S -0.00138 0.01829 0.05834 0.00096 0.00075 118 14 H 1S -0.00200 0.03200 0.03656 0.02196 0.03944 119 2S -0.00116 0.01550 0.02224 0.01235 0.02305 120 15 H 1S 0.00000 -0.00029 -0.00001 -0.00029 -0.00053 121 2S 0.00027 -0.00420 -0.00024 -0.00374 -0.00668 122 16 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 123 2S -0.00000 0.00013 0.00015 -0.00029 0.00029 124 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 125 2S -0.00000 0.00010 0.00010 0.00020 -0.00025 106 107 108 109 110 106 3S 0.23889 107 3PX 0.00000 0.05812 108 3PY 0.00000 0.00000 0.13354 109 3PZ 0.00000 0.00000 -0.00000 0.10659 110 4XX 0.00282 0.00000 0.00000 0.00000 0.00150 111 4YY -0.00492 0.00000 0.00000 0.00000 -0.00009 112 4ZZ -0.00253 0.00000 0.00000 0.00000 -0.00014 113 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 116 13 H 1S 0.03453 0.04937 0.00140 0.00130 0.00673 117 2S 0.01680 0.04726 0.00106 0.00083 0.00530 118 14 H 1S 0.04103 0.01809 0.01196 0.02195 -0.00007 119 2S 0.02183 0.01709 0.00912 0.01779 -0.00094 120 15 H 1S -0.00371 -0.00001 -0.00137 -0.00262 -0.00001 121 2S -0.01235 -0.00030 -0.00482 -0.00909 -0.00028 122 16 H 1S 0.00010 0.00003 -0.00029 0.00024 -0.00000 123 2S 0.00142 0.00051 -0.00262 0.00212 -0.00001 124 17 H 1S 0.00004 -0.00005 0.00016 -0.00023 -0.00000 125 2S 0.00070 -0.00012 0.00153 -0.00246 -0.00001 111 112 113 114 115 111 4YY 0.00089 112 4ZZ 0.00005 0.00091 113 4XY 0.00000 0.00000 0.00057 114 4XZ -0.00000 -0.00000 0.00000 0.00091 115 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00061 116 13 H 1S -0.00086 -0.00100 0.00033 0.00031 -0.00002 117 2S -0.00151 -0.00225 0.00008 0.00009 -0.00001 118 14 H 1S -0.00031 0.00060 0.00149 0.00265 0.00125 119 2S 0.00037 0.00133 0.00032 0.00055 0.00019 120 15 H 1S 0.00003 0.00008 0.00001 0.00002 0.00006 121 2S 0.00030 0.00058 0.00005 0.00009 0.00016 122 16 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 2S -0.00001 0.00001 -0.00001 -0.00000 -0.00000 124 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 2S 0.00001 -0.00001 -0.00000 -0.00001 0.00000 116 117 118 119 120 116 13 H 1S 0.21441 117 2S 0.10757 0.13801 118 14 H 1S -0.00052 -0.00839 0.21419 119 2S -0.00815 -0.02531 0.10348 0.13740 120 15 H 1S -0.00002 -0.00133 0.00000 0.00045 0.21728 121 2S -0.00131 -0.00635 0.00044 0.00500 0.11494 122 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00001 123 2S -0.00000 -0.00016 0.00001 0.00004 -0.00057 124 17 H 1S -0.00000 -0.00000 0.00000 0.00001 -0.00000 125 2S -0.00000 -0.00014 0.00001 0.00010 -0.00019 121 122 123 124 125 121 2S 0.16015 122 16 H 1S -0.00053 0.21515 123 2S -0.00247 0.11518 0.16587 124 17 H 1S -0.00010 -0.00042 -0.00761 0.21231 125 2S -0.00002 -0.00719 -0.02192 0.10697 0.15404 Gross orbital populations: 1 1 1 C 1S 1.99217 2 2S 0.68223 3 2PX 0.70056 4 2PY 0.70674 5 2PZ 0.71122 6 3S 0.60415 7 3PX 0.24413 8 3PY 0.32645 9 3PZ 0.32894 10 4XX -0.00164 11 4YY 0.00718 12 4ZZ 0.00410 13 4XY 0.00512 14 4XZ 0.00816 15 4YZ 0.00316 16 2 C 1S 1.99240 17 2S 0.69519 18 2PX 0.61774 19 2PY 0.68075 20 2PZ 0.72869 21 3S 0.49011 22 3PX 0.15438 23 3PY 0.24719 24 3PZ 0.24744 25 4XX 0.00232 26 4YY 0.00022 27 4ZZ 0.00517 28 4XY 0.01652 29 4XZ 0.01562 30 4YZ 0.00681 31 3 C 1S 1.99187 32 2S 0.71459 33 2PX 0.68525 34 2PY 0.73211 35 2PZ 0.63432 36 3S 0.50704 37 3PX 0.27319 38 3PY 0.17377 39 3PZ 0.33578 40 4XX -0.00157 41 4YY 0.00137 42 4ZZ -0.01244 43 4XY 0.00712 44 4XZ 0.00648 45 4YZ 0.00678 46 4 C 1S 1.99173 47 2S 0.70240 48 2PX 0.68926 49 2PY 0.74341 50 2PZ 0.62806 51 3S 0.58581 52 3PX 0.32460 53 3PY 0.27793 54 3PZ 0.38111 55 4XX -0.00134 56 4YY 0.00999 57 4ZZ -0.01396 58 4XY 0.00648 59 4XZ 0.00601 60 4YZ 0.00405 61 5 H 1S 0.52840 62 2S 0.32248 63 6 H 1S 0.52942 64 2S 0.32921 65 7 H 1S 0.53087 66 2S 0.32919 67 8 O 1S 1.99250 68 2S 0.89990 69 2PX 0.93865 70 2PY 0.84390 71 2PZ 1.13028 72 3S 1.00532 73 3PX 0.58077 74 3PY 0.46509 75 3PZ 0.75125 76 4XX -0.00018 77 4YY 0.02529 78 4ZZ -0.01360 79 4XY 0.00536 80 4XZ 0.00403 81 4YZ 0.00305 82 9 H 1S 0.48161 83 2S 0.13179 84 10 H 1S 0.53646 85 2S 0.33800 86 11 C 1S 1.99188 87 2S 0.70989 88 2PX 0.71741 89 2PY 0.63533 90 2PZ 0.69022 91 3S 0.51605 92 3PX 0.20285 93 3PY 0.32851 94 3PZ 0.26839 95 4XX 0.00279 96 4YY -0.01317 97 4ZZ -0.00530 98 4XY 0.00783 99 4XZ 0.01103 100 4YZ 0.00482 101 12 C 1S 1.99172 102 2S 0.70064 103 2PX 0.73520 104 2PY 0.63987 105 2PZ 0.68712 106 3S 0.58532 107 3PX 0.28205 108 3PY 0.37718 109 3PZ 0.32547 110 4XX 0.01344 111 4YY -0.01428 112 4ZZ -0.00581 113 4XY 0.00474 114 4XZ 0.00743 115 4YZ 0.00524 116 13 H 1S 0.52961 117 2S 0.33200 118 14 H 1S 0.52901 119 2S 0.32522 120 15 H 1S 0.53323 121 2S 0.33987 122 16 H 1S 0.52851 123 2S 0.33800 124 17 H 1S 0.52403 125 2S 0.31315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209789 0.349950 -0.039914 -0.007226 0.004481 -0.000006 2 C 0.349950 4.776995 0.395453 -0.037462 -0.014355 0.005149 3 C -0.039914 0.395453 4.820613 0.666836 -0.028732 -0.023378 4 C -0.007226 -0.037462 0.666836 5.028477 0.363358 0.364203 5 H 0.004481 -0.014355 -0.028732 0.363358 0.555464 -0.042358 6 H -0.000006 0.005149 -0.023378 0.364203 -0.042358 0.563708 7 H 0.005303 -0.046289 0.360889 -0.047495 0.005578 -0.008471 8 O -0.040008 0.213443 -0.048672 0.001279 0.000057 -0.000064 9 H -0.003377 -0.020141 0.007445 -0.000187 -0.000006 0.000006 10 H -0.072193 0.365589 -0.050773 0.001322 0.000116 -0.000214 11 C 0.316920 -0.023805 -0.001679 -0.003618 0.003609 0.000077 12 C -0.047172 -0.007864 -0.001463 -0.003874 0.003876 0.000077 13 H 0.005374 0.000005 0.000044 0.000058 0.000056 -0.000001 14 H -0.014012 0.004880 0.002188 0.003988 -0.000305 0.000022 15 H -0.045427 0.003370 -0.000101 0.000003 0.000033 -0.000000 16 H 0.352518 -0.035839 0.005199 0.000154 0.000064 -0.000001 17 H 0.347688 -0.028502 -0.008292 0.005715 -0.000047 -0.000123 7 8 9 10 11 12 1 C 0.005303 -0.040008 -0.003377 -0.072193 0.316920 -0.047172 2 C -0.046289 0.213443 -0.020141 0.365589 -0.023805 -0.007864 3 C 0.360889 -0.048672 0.007445 -0.050773 -0.001679 -0.001463 4 C -0.047495 0.001279 -0.000187 0.001322 -0.003618 -0.003874 5 H 0.005578 0.000057 -0.000006 0.000116 0.003609 0.003876 6 H -0.008471 -0.000064 0.000006 -0.000214 0.000077 0.000077 7 H 0.590157 0.003221 -0.000205 -0.002354 -0.000174 -0.000005 8 O 0.003221 8.309990 0.224729 -0.037490 0.003662 0.000080 9 H -0.000205 0.224729 0.404920 -0.006188 -0.000240 0.000017 10 H -0.002354 -0.037490 -0.006188 0.663816 0.003943 0.003161 11 C -0.000174 0.003662 -0.000240 0.003943 4.834993 0.689738 12 C -0.000005 0.000080 0.000017 0.003161 0.689738 5.015339 13 H 0.000000 -0.000000 -0.000000 -0.000100 -0.024370 0.364687 14 H 0.000035 -0.000004 -0.000014 0.001638 -0.032652 0.366216 15 H 0.000004 -0.000058 -0.000007 0.000041 0.363875 -0.048916 16 H -0.000180 -0.001220 0.007146 -0.002992 -0.030637 0.001741 17 H 0.000043 0.002661 -0.000496 0.007141 -0.031109 -0.000307 13 14 15 16 17 1 C 0.005374 -0.014012 -0.045427 0.352518 0.347688 2 C 0.000005 0.004880 0.003370 -0.035839 -0.028502 3 C 0.000044 0.002188 -0.000101 0.005199 -0.008292 4 C 0.000058 0.003988 0.000003 0.000154 0.005715 5 H 0.000056 -0.000305 0.000033 0.000064 -0.000047 6 H -0.000001 0.000022 -0.000000 -0.000001 -0.000123 7 H 0.000000 0.000035 0.000004 -0.000180 0.000043 8 O -0.000000 -0.000004 -0.000058 -0.001220 0.002661 9 H -0.000000 -0.000014 -0.000007 0.007146 -0.000496 10 H -0.000100 0.001638 0.000041 -0.002992 0.007141 11 C -0.024370 -0.032652 0.363875 -0.030637 -0.031109 12 C 0.364687 0.366216 -0.048916 0.001741 -0.000307 13 H 0.567556 -0.042369 -0.009017 -0.000165 -0.000143 14 H -0.042369 0.558551 0.005902 0.000046 0.000118 15 H -0.009017 0.005902 0.607305 -0.003581 -0.000320 16 H -0.000165 0.000046 -0.003581 0.611390 -0.037136 17 H -0.000143 0.000118 -0.000320 -0.037136 0.580293 Mulliken charges: 1 1 C -0.322689 2 C 0.099422 3 C -0.055661 4 C -0.335530 5 H 0.149112 6 H 0.141373 7 H 0.139942 8 O -0.631606 9 H 0.386598 10 H 0.125537 11 C -0.068533 12 C -0.335332 13 H 0.138386 14 H 0.145774 15 H 0.126896 16 H 0.133493 17 H 0.162816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026380 2 C 0.224960 3 C 0.084281 4 C -0.045044 8 O -0.245008 11 C 0.058363 12 C -0.051172 Electronic spatial extent (au): = 858.0711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1736 Y= -0.8897 Z= -0.3887 Tot= 1.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6567 YY= -38.3497 ZZ= -42.9760 XY= -0.0730 XZ= 2.2400 YZ= 0.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9959 YY= 4.3111 ZZ= -0.3152 XY= -0.0730 XZ= 2.2400 YZ= 0.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2066 YYY= -14.4148 ZZZ= -0.5994 XYY= -12.4453 XXY= 0.2316 XXZ= -2.8171 XZZ= -2.0325 YZZ= -2.5270 YYZ= -0.6668 XYZ= -3.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.3426 YYYY= -337.1555 ZZZZ= -131.7686 XXXY= 5.1508 XXXZ= 5.8214 YYYX= 23.4097 YYYZ= 10.4044 ZZZX= 5.0012 ZZZY= -0.8609 XXYY= -156.2273 XXZZ= -124.4282 YYZZ= -87.4192 XXYZ= -5.8960 YYXZ= 8.5036 ZZXY= 5.7226 N-N= 2.943690525365D+02 E-N=-1.308726206171D+03 KE= 3.068643064477D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.141552 29.028977 2 O -10.240212 15.891013 3 O -10.192444 15.880636 4 O -10.190323 15.884601 5 O -10.185036 15.879541 6 O -10.178195 15.879996 7 O -10.177993 15.879559 8 O -1.014445 2.468322 9 O -0.804762 1.503208 10 O -0.763879 1.584237 11 O -0.706095 1.576594 12 O -0.648690 1.491051 13 O -0.565579 1.296672 14 O -0.526821 1.354497 15 O -0.511855 1.447991 16 O -0.478730 1.031309 17 O -0.455825 1.181121 18 O -0.439946 1.273982 19 O -0.411913 1.265548 20 O -0.388814 1.204282 21 O -0.377043 1.529804 22 O -0.360778 1.463438 23 O -0.348697 1.361128 24 O -0.320992 1.683660 25 O -0.274740 1.701453 26 O -0.258800 1.461706 27 O -0.248691 1.227827 28 V 0.015421 1.312772 29 V 0.022542 1.284080 30 V 0.083666 1.154041 31 V 0.105940 1.175941 32 V 0.122222 1.006972 33 V 0.133517 0.979279 34 V 0.146127 1.020328 35 V 0.160876 1.191121 36 V 0.179696 1.109521 37 V 0.185206 1.128939 38 V 0.195271 1.372098 39 V 0.206563 1.233649 40 V 0.228317 1.552976 41 V 0.258426 2.176117 42 V 0.296730 1.516899 43 V 0.319477 1.738237 44 V 0.354211 1.278220 45 V 0.392878 1.310748 46 V 0.498702 1.763099 47 V 0.523632 1.849203 48 V 0.537202 1.971248 49 V 0.550042 1.869461 50 V 0.568303 1.988555 51 V 0.603592 2.316569 52 V 0.621356 2.285829 53 V 0.630487 2.261345 54 V 0.638471 1.937876 55 V 0.656706 2.244458 56 V 0.674890 2.199195 57 V 0.689358 2.327641 58 V 0.724147 2.416933 59 V 0.750113 2.156653 60 V 0.758903 2.494939 61 V 0.790646 2.403859 62 V 0.836099 2.647372 63 V 0.854535 2.731533 64 V 0.857964 2.622248 65 V 0.881114 2.703449 66 V 0.886650 2.968870 67 V 0.897460 2.647230 68 V 0.910612 2.643926 69 V 0.921260 2.617854 70 V 0.939172 2.592778 71 V 0.966364 2.458301 72 V 0.997973 2.526720 73 V 1.011782 2.545204 74 V 1.031279 3.024601 75 V 1.071821 2.831092 76 V 1.109964 2.546741 77 V 1.125039 2.298396 78 V 1.192915 2.316938 79 V 1.223017 2.294221 80 V 1.293374 2.781948 81 V 1.335747 2.444408 82 V 1.436620 2.605916 83 V 1.446688 2.641967 84 V 1.492498 2.719118 85 V 1.520877 2.699469 86 V 1.590665 2.837305 87 V 1.669705 2.820287 88 V 1.683056 2.815203 89 V 1.709880 2.806853 90 V 1.769515 3.114601 91 V 1.818534 3.170753 92 V 1.843857 3.016626 93 V 1.891925 3.162934 94 V 1.916447 3.188629 95 V 1.928669 3.292157 96 V 1.969414 3.225707 97 V 1.990379 3.219686 98 V 2.013075 3.382130 99 V 2.093278 3.477518 100 V 2.110439 3.470460 101 V 2.120711 3.506673 102 V 2.178199 3.592780 103 V 2.199612 3.530954 104 V 2.258172 3.577434 105 V 2.294442 3.718291 106 V 2.341330 3.706762 107 V 2.388589 3.792909 108 V 2.452418 3.753045 109 V 2.458538 3.846372 110 V 2.484454 3.861386 111 V 2.535987 3.935526 112 V 2.572216 3.959202 113 V 2.588649 4.241094 114 V 2.754226 4.605207 115 V 2.840292 4.601230 116 V 2.881036 4.717298 117 V 2.923534 4.651362 118 V 2.999643 4.694451 119 V 3.769286 10.355720 120 V 4.120832 10.117341 121 V 4.129916 10.177472 122 V 4.225399 10.181278 123 V 4.272861 10.154366 124 V 4.415665 10.218081 125 V 4.600509 10.523935 Total kinetic energy from orbitals= 3.068643064477D+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) 1.99924 -10.05258 2 C 1 S Val( 2S) 1.04411 -0.23932 3 C 1 S Ryd( 3S) 0.00091 1.42088 4 C 1 S Ryd( 4S) 0.00002 4.30359 5 C 1 px Val( 2p) 1.05714 -0.07319 6 C 1 px Ryd( 3p) 0.00311 0.66725 7 C 1 py Val( 2p) 1.21515 -0.09128 8 C 1 py Ryd( 3p) 0.00358 0.81669 9 C 1 pz Val( 2p) 1.18956 -0.08604 10 C 1 pz Ryd( 3p) 0.00234 0.69765 11 C 1 dxy Ryd( 3d) 0.00044 2.00264 12 C 1 dxz Ryd( 3d) 0.00065 2.14993 13 C 1 dyz Ryd( 3d) 0.00032 1.98773 14 C 1 dx2y2 Ryd( 3d) 0.00104 2.30178 15 C 1 dz2 Ryd( 3d) 0.00107 2.16275 16 C 2 S Cor( 1S) 1.99910 -10.11440 17 C 2 S Val( 2S) 0.95310 -0.21409 18 C 2 S Ryd( 3S) 0.00236 1.39225 19 C 2 S Ryd( 4S) 0.00006 4.36088 20 C 2 px Val( 2p) 0.83215 -0.05954 21 C 2 px Ryd( 3p) 0.00646 0.78617 22 C 2 py Val( 2p) 0.96882 -0.07469 23 C 2 py Ryd( 3p) 0.00164 0.67122 24 C 2 pz Val( 2p) 1.15402 -0.08153 25 C 2 pz Ryd( 3p) 0.00259 0.84263 26 C 2 dxy Ryd( 3d) 0.00156 2.22422 27 C 2 dxz Ryd( 3d) 0.00155 2.17170 28 C 2 dyz Ryd( 3d) 0.00076 1.99632 29 C 2 dx2y2 Ryd( 3d) 0.00161 2.21173 30 C 2 dz2 Ryd( 3d) 0.00140 2.23999 31 C 3 S Cor( 1S) 1.99908 -10.04085 32 C 3 S Val( 2S) 0.98081 -0.18276 33 C 3 S Ryd( 3S) 0.00191 0.99784 34 C 3 S Ryd( 4S) 0.00004 4.18660 35 C 3 px Val( 2p) 1.12695 -0.06094 36 C 3 px Ryd( 3p) 0.00398 0.90043 37 C 3 py Val( 2p) 1.05158 -0.03664 38 C 3 py Ryd( 3p) 0.00482 0.74094 39 C 3 pz Val( 2p) 1.05954 -0.07713 40 C 3 pz Ryd( 3p) 0.00314 0.72705 41 C 3 dxy Ryd( 3d) 0.00062 2.20726 42 C 3 dxz Ryd( 3d) 0.00067 2.16315 43 C 3 dyz Ryd( 3d) 0.00049 2.19798 44 C 3 dx2y2 Ryd( 3d) 0.00063 2.27128 45 C 3 dz2 Ryd( 3d) 0.00054 1.99329 46 C 4 S Cor( 1S) 1.99910 -10.03800 47 C 4 S Val( 2S) 1.05357 -0.20512 48 C 4 S Ryd( 3S) 0.00075 1.16225 49 C 4 S Ryd( 4S) 0.00001 3.91884 50 C 4 px Val( 2p) 1.13620 -0.05855 51 C 4 px Ryd( 3p) 0.00247 0.76310 52 C 4 py Val( 2p) 1.16848 -0.04163 53 C 4 py Ryd( 3p) 0.00282 0.77152 54 C 4 pz Val( 2p) 1.05760 -0.07834 55 C 4 pz Ryd( 3p) 0.00196 0.61965 56 C 4 dxy Ryd( 3d) 0.00063 2.12657 57 C 4 dxz Ryd( 3d) 0.00058 2.14239 58 C 4 dyz Ryd( 3d) 0.00036 2.05596 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.12624 60 C 4 dz2 Ryd( 3d) 0.00060 1.95691 61 H 5 S Val( 1S) 0.78092 0.09420 62 H 5 S Ryd( 2S) 0.00107 0.69067 63 H 6 S Val( 1S) 0.77758 0.09327 64 H 6 S Ryd( 2S) 0.00072 0.60916 65 H 7 S Val( 1S) 0.76367 0.10298 66 H 7 S Ryd( 2S) 0.00153 0.61176 67 O 8 S Cor( 1S) 1.99983 -18.95195 68 O 8 S Val( 2S) 1.69304 -0.87304 69 O 8 S Ryd( 3S) 0.00148 1.50654 70 O 8 S Ryd( 4S) 0.00002 3.64202 71 O 8 px Val( 2p) 1.64094 -0.28433 72 O 8 px Ryd( 3p) 0.00133 1.06886 73 O 8 py Val( 2p) 1.47832 -0.26277 74 O 8 py Ryd( 3p) 0.00182 1.23122 75 O 8 pz Val( 2p) 1.92643 -0.28289 76 O 8 pz Ryd( 3p) 0.00182 1.05161 77 O 8 dxy Ryd( 3d) 0.00135 2.29051 78 O 8 dxz Ryd( 3d) 0.00144 2.03455 79 O 8 dyz Ryd( 3d) 0.00060 1.96591 80 O 8 dx2y2 Ryd( 3d) 0.00155 2.25485 81 O 8 dz2 Ryd( 3d) 0.00118 2.14590 82 H 9 S Val( 1S) 0.53038 0.13533 83 H 9 S Ryd( 2S) 0.00166 0.63440 84 H 10 S Val( 1S) 0.78091 0.07307 85 H 10 S Ryd( 2S) 0.00236 0.67229 86 C 11 S Cor( 1S) 1.99912 -10.04937 87 C 11 S Val( 2S) 0.97346 -0.18518 88 C 11 S Ryd( 3S) 0.00144 1.01431 89 C 11 S Ryd( 4S) 0.00004 4.16978 90 C 11 px Val( 2p) 1.08410 -0.03624 91 C 11 px Ryd( 3p) 0.00419 0.88076 92 C 11 py Val( 2p) 1.04839 -0.08014 93 C 11 py Ryd( 3p) 0.00277 0.68864 94 C 11 pz Val( 2p) 1.09823 -0.06681 95 C 11 pz Ryd( 3p) 0.00378 0.73582 96 C 11 dxy Ryd( 3d) 0.00053 2.10308 97 C 11 dxz Ryd( 3d) 0.00074 2.20364 98 C 11 dyz Ryd( 3d) 0.00048 2.25895 99 C 11 dx2y2 Ryd( 3d) 0.00059 2.15454 100 C 11 dz2 Ryd( 3d) 0.00065 2.02583 101 C 12 S Cor( 1S) 1.99910 -10.03794 102 C 12 S Val( 2S) 1.05231 -0.20635 103 C 12 S Ryd( 3S) 0.00081 1.13474 104 C 12 S Ryd( 4S) 0.00001 3.93937 105 C 12 px Val( 2p) 1.20754 -0.04280 106 C 12 px Ryd( 3p) 0.00293 0.94499 107 C 12 py Val( 2p) 1.07031 -0.07888 108 C 12 py Ryd( 3p) 0.00201 0.59551 109 C 12 pz Val( 2p) 1.10169 -0.06168 110 C 12 pz Ryd( 3p) 0.00254 0.59907 111 C 12 dxy Ryd( 3d) 0.00035 1.93862 112 C 12 dxz Ryd( 3d) 0.00056 2.07481 113 C 12 dyz Ryd( 3d) 0.00050 2.27617 114 C 12 dx2y2 Ryd( 3d) 0.00074 2.07966 115 C 12 dz2 Ryd( 3d) 0.00065 2.02658 116 H 13 S Val( 1S) 0.77880 0.09166 117 H 13 S Ryd( 2S) 0.00072 0.60736 118 H 14 S Val( 1S) 0.78306 0.09176 119 H 14 S Ryd( 2S) 0.00114 0.68044 120 H 15 S Val( 1S) 0.77320 0.09072 121 H 15 S Ryd( 2S) 0.00123 0.60161 122 H 16 S Val( 1S) 0.75566 0.07072 123 H 16 S Ryd( 2S) 0.00172 0.66609 124 H 17 S Val( 1S) 0.74332 0.08873 125 H 17 S Ryd( 2S) 0.00216 0.68361 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.51868 1.99924 4.50596 0.01348 6.51868 C 2 0.07283 1.99910 3.90809 0.01999 5.92717 C 3 -0.23481 1.99908 4.21889 0.01684 6.23481 C 4 -0.42579 1.99910 4.41584 0.01085 6.42579 H 5 0.21800 0.00000 0.78092 0.00107 0.78200 H 6 0.22170 0.00000 0.77758 0.00072 0.77830 H 7 0.23480 0.00000 0.76367 0.00153 0.76520 O 8 -0.75116 1.99983 6.73872 0.01260 8.75116 H 9 0.46797 0.00000 0.53038 0.00166 0.53203 H 10 0.21673 0.00000 0.78091 0.00236 0.78327 C 11 -0.21851 1.99912 4.20418 0.01521 6.21851 C 12 -0.44206 1.99910 4.43186 0.01110 6.44206 H 13 0.22048 0.00000 0.77880 0.00072 0.77952 H 14 0.21580 0.00000 0.78306 0.00114 0.78420 H 15 0.22557 0.00000 0.77320 0.00123 0.77443 H 16 0.24261 0.00000 0.75566 0.00172 0.75739 H 17 0.25452 0.00000 0.74332 0.00216 0.74548 ======================================================================= * Total * -0.00000 13.99457 39.89103 0.11440 54.00000 Natural Population -------------------------------------------------------- Core 13.99457 ( 99.9612% of 14) Valence 39.89103 ( 99.7276% of 40) Natural Minimal Basis 53.88560 ( 99.7881% of 54) Natural Rydberg Basis 0.11440 ( 0.2119% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.46)3p( 0.01) C 2 [core]2S( 0.95)2p( 2.95)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.36)3p( 0.01) H 5 1S( 0.78) H 6 1S( 0.78) H 7 1S( 0.76) O 8 [core]2S( 1.69)2p( 5.05)3d( 0.01) H 9 1S( 0.53) H 10 1S( 0.78) C 11 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 12 [core]2S( 1.05)2p( 3.38)3p( 0.01) H 13 1S( 0.78) H 14 1S( 0.78) H 15 1S( 0.77) H 16 1S( 0.76) 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 53.60374 0.39626 7 18 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99459 ( 99.961% of 14) Valence Lewis 39.60916 ( 99.023% of 40) ================== ============================ Total Lewis 53.60374 ( 99.266% of 54) ----------------------------------------------------- Valence non-Lewis 0.32389 ( 0.600% of 54) Rydberg non-Lewis 0.07237 ( 0.134% of 54) ================== ============================ Total non-Lewis 0.39626 ( 0.734% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98390) BD ( 1) C 1 - C 2 ( 50.76%) 0.7125* C 1 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) 0.0002 0.5243 -0.0068 0.0011 -0.5745 -0.0123 0.2940 -0.0156 -0.5548 0.0029 -0.0077 0.0157 -0.0067 0.0064 0.0023 ( 49.24%) 0.7017* C 2 s( 28.54%)p 2.50( 71.42%)d 0.00( 0.05%) 0.0001 0.5342 0.0001 0.0017 0.5872 -0.0082 -0.2563 -0.0104 0.5509 -0.0018 -0.0095 0.0169 -0.0057 0.0072 0.0024 2. (1.98171) BD ( 1) C 1 - C 11 ( 50.91%) 0.7135* C 1 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0001 0.5292 -0.0148 0.0006 0.7927 0.0195 0.2211 -0.0058 -0.2039 0.0104 0.0081 -0.0084 -0.0012 0.0147 -0.0093 ( 49.09%) 0.7007* C 11 s( 32.99%)p 2.03( 66.97%)d 0.00( 0.04%) 0.0000 0.5744 0.0028 0.0011 -0.7874 0.0031 -0.1592 -0.0145 0.1546 0.0170 0.0061 -0.0051 -0.0032 0.0156 -0.0086 3. (1.96714) BD ( 1) C 1 - H 16 ( 62.00%) 0.7874* C 1 s( 21.72%)p 3.60( 78.21%)d 0.00( 0.07%) 0.0001 -0.4660 -0.0080 0.0009 0.0568 0.0005 0.8818 -0.0099 -0.0313 -0.0129 -0.0014 0.0004 0.0014 0.0222 0.0130 ( 38.00%) 0.6164* H 16 s(100.00%) -1.0000 -0.0020 4. (1.96974) BD ( 1) C 1 - H 17 ( 62.81%) 0.7925* C 1 s( 22.77%)p 3.39( 77.17%)d 0.00( 0.06%) -0.0001 0.4771 0.0088 -0.0007 -0.1927 -0.0002 0.2927 -0.0142 0.8054 -0.0018 -0.0018 -0.0081 0.0123 -0.0014 0.0201 ( 37.19%) 0.6098* H 17 s(100.00%) 1.0000 0.0038 5. (1.97769) BD ( 1) C 2 - C 3 ( 50.60%) 0.7113* C 2 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.06%) 0.0000 0.5314 -0.0082 0.0011 -0.2067 -0.0166 0.8165 -0.0024 0.0847 -0.0125 -0.0118 -0.0015 0.0032 -0.0176 -0.0097 ( 49.40%) 0.7029* C 3 s( 32.32%)p 2.09( 67.64%)d 0.00( 0.04%) 0.0001 0.5685 0.0012 0.0008 0.2468 -0.0143 -0.7831 -0.0073 -0.0438 -0.0115 -0.0097 0.0017 0.0021 -0.0143 -0.0108 6. (1.99061) BD ( 1) C 2 - O 8 ( 33.25%) 0.5767* C 2 s( 19.68%)p 4.07( 80.09%)d 0.01( 0.23%) -0.0001 0.4424 -0.0328 -0.0041 -0.7377 -0.0300 -0.4886 -0.0112 0.1302 -0.0013 0.0371 -0.0094 -0.0054 0.0170 -0.0221 ( 66.75%) 0.8170* O 8 s( 29.97%)p 2.33( 69.95%)d 0.00( 0.08%) 0.0001 0.5474 -0.0034 -0.0014 0.7182 -0.0008 0.4043 0.0048 -0.1420 0.0001 0.0082 -0.0132 -0.0004 0.0195 -0.0142 7. (1.97205) BD ( 1) C 2 - H 10 ( 61.44%) 0.7838* C 2 s( 23.57%)p 3.24( 76.35%)d 0.00( 0.08%) 0.0001 -0.4849 -0.0238 0.0004 -0.2549 0.0136 0.1658 -0.0009 0.8190 -0.0114 0.0033 0.0138 -0.0064 -0.0004 -0.0233 ( 38.56%) 0.6210* H 10 s(100.00%) -1.0000 -0.0061 8. (1.99051) BD ( 1) C 3 - C 4 ( 50.74%) 0.7123* C 3 s( 38.83%)p 1.57( 61.14%)d 0.00( 0.03%) -0.0001 0.6227 -0.0238 0.0009 0.3028 0.0038 0.5189 0.0398 0.4987 0.0112 0.0088 0.0090 0.0131 -0.0038 0.0004 ( 49.26%) 0.7019* C 4 s( 38.81%)p 1.58( 61.15%)d 0.00( 0.04%) 0.0001 0.6227 -0.0186 0.0003 -0.4123 -0.0193 -0.5829 -0.0185 -0.3169 -0.0232 0.0115 0.0088 0.0122 -0.0062 -0.0047 9. (1.97270) BD ( 2) C 3 - C 4 ( 49.58%) 0.7041* C 3 s( 0.45%)p99.99( 99.48%)d 0.15( 0.07%) 0.0001 -0.0670 0.0011 -0.0002 -0.6038 0.0134 -0.2804 0.0025 0.7422 -0.0235 -0.0138 0.0017 0.0097 -0.0043 0.0193 ( 50.42%) 0.7101* C 4 s( 0.44%)p99.99( 99.49%)d 0.16( 0.07%) -0.0001 -0.0661 0.0007 -0.0004 -0.5247 0.0195 -0.1528 0.0078 0.8338 -0.0222 0.0121 -0.0024 -0.0134 0.0034 -0.0189 10. (1.97684) BD ( 1) C 3 - H 7 ( 61.86%) 0.7865* C 3 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) 0.0003 -0.5326 -0.0187 0.0017 0.6938 -0.0093 -0.1925 -0.0017 0.4435 -0.0090 0.0073 -0.0194 0.0042 -0.0120 0.0022 ( 38.14%) 0.6176* H 7 s(100.00%) -1.0000 -0.0026 11. (1.98595) BD ( 1) C 4 - H 5 ( 61.02%) 0.7811* C 4 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) -0.0003 0.5524 0.0099 0.0005 0.6865 0.0020 -0.1415 0.0221 0.4498 0.0069 -0.0072 0.0191 -0.0038 0.0127 -0.0030 ( 38.98%) 0.6244* H 5 s(100.00%) 1.0000 0.0022 12. (1.98513) BD ( 1) C 4 - H 6 ( 61.06%) 0.7814* C 4 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0003 0.5498 0.0060 -0.0008 -0.2858 0.0118 0.7843 0.0037 0.0074 0.0102 -0.0144 0.0018 -0.0004 -0.0151 -0.0125 ( 38.94%) 0.6240* H 6 s(100.00%) 1.0000 0.0012 13. (1.98881) BD ( 1) O 8 - H 9 ( 73.60%) 0.8579* O 8 s( 19.71%)p 4.07( 80.18%)d 0.01( 0.11%) 0.0001 -0.4435 0.0212 -0.0015 -0.1065 0.0227 0.8631 0.0273 0.2103 -0.0012 0.0201 0.0077 -0.0152 0.0157 0.0130 ( 26.40%) 0.5138* H 9 s(100.00%) -1.0000 0.0041 14. (1.99065) BD ( 1) C 11 - C 12 ( 50.85%) 0.7131* C 11 s( 39.06%)p 1.56( 60.91%)d 0.00( 0.03%) 0.0000 -0.6246 0.0215 -0.0008 -0.2483 -0.0297 -0.4609 -0.0179 0.5773 0.0229 -0.0056 0.0072 0.0145 0.0033 -0.0062 ( 49.15%) 0.7011* C 12 s( 39.28%)p 1.55( 60.68%)d 0.00( 0.04%) -0.0001 -0.6264 0.0200 -0.0001 0.2728 0.0052 0.4431 0.0230 -0.5785 -0.0289 -0.0072 0.0090 0.0155 0.0019 -0.0057 15. (1.98208) BD ( 2) C 11 - C 12 ( 49.02%) 0.7002* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0021 0.0010 0.0000 -0.0413 0.0012 0.7899 -0.0230 0.6106 -0.0176 0.0060 0.0057 -0.0065 -0.0125 -0.0209 ( 50.98%) 0.7140* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0067 0.0005 0.0000 -0.0298 0.0005 0.7962 -0.0245 0.6029 -0.0199 -0.0064 -0.0059 0.0062 0.0123 0.0201 16. (1.97847) BD ( 1) C 11 - H 15 ( 61.40%) 0.7836* C 11 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.06%) -0.0003 0.5284 0.0173 -0.0016 0.5615 -0.0056 -0.3694 0.0070 0.5178 -0.0082 -0.0122 0.0171 -0.0125 0.0059 0.0014 ( 38.60%) 0.6213* H 15 s(100.00%) 1.0000 0.0021 17. (1.98523) BD ( 1) C 12 - H 13 ( 61.00%) 0.7811* C 12 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.06%) -0.0003 0.5501 0.0067 -0.0006 0.8175 -0.0034 0.1224 0.0095 -0.1151 -0.0129 0.0048 -0.0041 -0.0020 0.0204 -0.0114 ( 39.00%) 0.6245* H 13 s(100.00%) 1.0000 0.0012 18. (1.98587) BD ( 1) C 12 - H 14 ( 60.91%) 0.7804* C 12 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.06%) 0.0003 -0.5518 -0.0103 -0.0006 0.5054 -0.0172 -0.3908 -0.0106 0.5349 0.0116 0.0117 -0.0162 0.0132 -0.0050 -0.0017 ( 39.09%) 0.6253* H 14 s(100.00%) -1.0000 -0.0022 19. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 20. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 21. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 22. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 23. (1.99983) CR ( 1) O 8 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 24. (1.99912) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 25. (1.99911) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 26. (1.98406) LP ( 1) O 8 s( 49.81%)p 1.01( 50.14%)d 0.00( 0.06%) -0.0000 0.7056 0.0113 0.0000 -0.5880 0.0023 0.2079 -0.0047 0.3352 -0.0032 0.0147 0.0122 -0.0044 -0.0142 0.0005 27. (1.96002) LP ( 2) O 8 s( 0.52%)p99.99( 99.39%)d 0.18( 0.09%) -0.0000 0.0721 -0.0046 -0.0013 -0.3548 0.0059 0.2141 -0.0016 -0.9066 0.0118 0.0098 -0.0191 0.0102 -0.0065 0.0176 28. (0.00334) RY*( 1) C 1 s( 2.33%)p40.36( 93.88%)d 1.63( 3.79%) 0.0000 -0.0152 0.1512 0.0132 0.0097 -0.1255 -0.0162 -0.8995 0.0001 0.3369 -0.0748 0.1160 0.0557 0.1221 0.0296 29. (0.00273) RY*( 2) C 1 s( 0.10%)p99.99( 94.73%)d52.43( 5.17%) -0.0000 0.0031 0.0249 -0.0188 0.0160 -0.9096 0.0115 0.2197 0.0076 0.2669 -0.0635 -0.0187 -0.0697 -0.0208 -0.2050 30. (0.00214) RY*( 3) C 1 s( 1.58%)p56.54( 89.23%)d 5.83( 9.20%) -0.0000 0.0084 0.1253 -0.0039 0.0155 -0.3628 -0.0142 -0.2591 -0.0114 -0.8324 0.1198 -0.1519 0.0223 0.0096 0.2323 31. (0.00052) RY*( 4) C 1 s( 71.19%)p 0.03( 1.84%)d 0.38( 26.97%) -0.0000 0.0035 0.8426 0.0435 0.0122 0.0690 0.0205 0.0951 -0.0118 0.0625 0.0444 0.1153 -0.2319 -0.4414 0.0767 32. (0.00040) RY*( 5) C 1 s( 1.28%)p 0.76( 0.98%)d76.29( 97.74%) -0.0000 0.0003 0.1131 0.0035 0.0040 0.0229 -0.0064 0.0633 -0.0120 0.0710 -0.7595 -0.5176 -0.0175 0.1021 0.3494 33. (0.00011) RY*( 6) C 1 s( 18.20%)p 0.07( 1.31%)d 4.42( 80.49%) -0.0000 0.0014 0.3972 0.1558 -0.0178 0.1015 0.0003 0.0344 -0.0006 -0.0359 0.1697 -0.4276 0.1513 0.5224 -0.5454 34. (0.00004) RY*( 7) C 1 s( 9.20%)p 0.58( 5.29%)d 9.30( 85.51%) 35. (0.00004) RY*( 8) C 1 s( 1.56%)p 6.41( 10.01%)d56.63( 88.43%) 36. (0.00001) RY*( 9) C 1 s( 90.60%)p 0.01( 0.71%)d 0.10( 8.69%) 37. (0.00001) RY*(10) C 1 s( 3.97%)p 0.56( 2.24%)d23.64( 93.80%) 38. (0.00560) RY*( 1) C 2 s( 1.95%)p46.91( 91.61%)d 3.29( 6.43%) 0.0000 0.0316 0.1277 -0.0472 -0.0186 0.9508 -0.0009 -0.0592 -0.0001 0.0906 -0.0001 0.0582 0.1379 0.1842 -0.0894 39. (0.00256) RY*( 2) C 2 s( 1.08%)p78.66( 85.33%)d12.52( 13.58%) 0.0000 -0.0006 0.0971 -0.0376 0.0026 0.1016 -0.0119 -0.1570 -0.0110 -0.9045 -0.1283 -0.1730 -0.2715 -0.0094 -0.1250 40. (0.00204) RY*( 3) C 2 s( 27.69%)p 1.42( 39.28%)d 1.19( 33.03%) -0.0000 -0.0058 0.5260 -0.0138 -0.0189 -0.1067 0.0076 -0.5505 0.0206 0.2784 -0.1888 -0.3878 -0.2192 0.2463 0.1885 41. (0.00154) RY*( 4) C 2 s( 5.53%)p 7.36( 40.69%)d 9.73( 53.78%) -0.0000 0.0127 0.2341 -0.0170 -0.0129 0.1275 -0.0090 0.6241 0.0307 -0.0049 0.0442 -0.5805 -0.0269 -0.2395 0.3753 42. (0.00114) RY*( 5) C 2 s( 6.28%)p 3.18( 19.96%)d11.74( 73.76%) -0.0000 0.0000 0.2506 0.0009 -0.0167 -0.1813 0.0038 0.3693 0.0059 -0.1733 -0.2883 0.1963 0.3255 0.7071 0.1000 43. (0.00061) RY*( 6) C 2 s( 1.72%)p 0.58( 0.99%)d56.64( 97.29%) -0.0000 0.0063 0.1303 -0.0130 -0.0383 0.0388 -0.0333 -0.0756 0.0073 -0.0062 -0.7425 0.2342 0.2703 -0.5151 0.1682 44. (0.00041) RY*( 7) C 2 s( 46.18%)p 0.03( 1.36%)d 1.14( 52.46%) -0.0000 0.0039 0.6780 -0.0458 -0.0164 -0.0513 0.0003 0.0378 0.0083 -0.0959 0.4510 0.5009 -0.0372 -0.2475 0.0878 45. (0.00014) RY*( 8) C 2 s( 8.30%)p 0.37( 3.07%)d10.68( 88.63%) -0.0000 -0.0056 0.2164 0.1901 0.0161 -0.1172 -0.0047 -0.1133 0.0059 -0.0620 0.1535 -0.3577 0.6745 -0.1391 -0.5105 46. (0.00006) RY*( 9) C 2 s( 13.57%)p 1.18( 16.05%)d 5.18( 70.37%) 47. (0.00002) RY*(10) C 2 s( 87.66%)p 0.02( 2.10%)d 0.12( 10.24%) 48. (0.00471) RY*( 1) C 3 s( 0.13%)p99.99( 93.91%)d46.83( 5.97%) 0.0000 0.0029 0.0354 0.0036 -0.0129 -0.8152 0.0240 -0.0028 -0.0038 -0.5232 0.0458 -0.1145 0.1053 -0.1813 -0.0221 49. (0.00359) RY*( 2) C 3 s( 3.94%)p23.49( 92.59%)d 0.88( 3.47%) 0.0000 0.0204 0.1967 -0.0169 0.0121 -0.0474 0.0238 -0.9600 0.0274 0.0231 0.0750 0.1117 -0.0641 0.1107 0.0135 50. (0.00209) RY*( 3) C 3 s( 11.64%)p 6.64( 77.32%)d 0.95( 11.04%) -0.0000 0.0079 0.3411 0.0009 0.0251 0.4910 0.0148 0.0082 -0.0147 -0.7287 -0.1244 -0.0624 0.2413 0.0916 0.1563 51. (0.00069) RY*( 4) C 3 s( 78.42%)p 0.16( 12.48%)d 0.12( 9.09%) -0.0000 -0.0043 0.8805 0.0949 0.0138 -0.1492 0.0039 0.1847 0.0209 0.2605 -0.2081 0.0819 -0.1576 -0.0968 -0.0818 52. (0.00013) RY*( 5) C 3 s( 10.25%)p 0.23( 2.35%)d 8.53( 87.40%) -0.0000 0.0030 0.1999 0.2501 -0.0042 -0.0422 -0.0193 0.1358 0.0018 0.0537 0.8331 -0.0382 0.1097 0.3461 0.2161 53. (0.00007) RY*( 6) C 3 s( 9.61%)p 0.84( 8.04%)d 8.57( 82.36%) 54. (0.00004) RY*( 7) C 3 s( 7.34%)p 0.31( 2.25%)d12.31( 90.40%) 55. (0.00002) RY*( 8) C 3 s( 73.31%)p 0.03( 2.01%)d 0.34( 24.68%) 56. (0.00001) RY*( 9) C 3 s( 0.41%)p11.79( 4.87%)d99.99( 94.72%) 57. (0.00001) RY*(10) C 3 s( 4.95%)p 0.89( 4.38%)d18.31( 90.67%) 58. (0.00321) RY*( 1) C 4 s( 0.16%)p99.99( 91.40%)d52.78( 8.44%) 0.0000 -0.0059 0.0380 0.0110 -0.0133 -0.6261 0.0155 0.6606 -0.0053 -0.2919 0.0512 0.1443 -0.0387 0.2291 0.0833 59. (0.00135) RY*( 2) C 4 s( 18.12%)p 4.51( 81.73%)d 0.01( 0.15%) -0.0000 0.0038 0.4254 -0.0151 -0.0261 0.4421 -0.0311 0.6054 -0.0252 0.5030 -0.0027 0.0235 -0.0025 0.0252 -0.0161 60. (0.00020) RY*( 3) C 4 s( 0.21%)p99.99( 97.24%)d12.44( 2.56%) 0.0000 0.0016 0.0395 0.0222 0.0144 0.5927 0.0084 0.1776 -0.0224 -0.7673 0.0435 0.0089 0.0655 0.0759 0.1164 61. (0.00005) RY*( 4) C 4 s( 34.74%)p 0.16( 5.42%)d 1.72( 59.85%) 62. (0.00001) RY*( 5) C 4 s( 70.83%)p 0.25( 17.71%)d 0.16( 11.47%) 63. (0.00001) RY*( 6) C 4 s( 0.37%)p 1.87( 0.69%)d99.99( 98.94%) 64. (0.00000) RY*( 7) C 4 s( 70.04%)p 0.04( 2.46%)d 0.39( 27.50%) 65. (0.00001) RY*( 8) C 4 s( 5.50%)p 0.08( 0.42%)d17.12( 94.09%) 66. (0.00001) RY*( 9) C 4 s( 0.02%)p60.67( 1.22%)d99.99( 98.76%) 67. (0.00001) RY*(10) C 4 s( 0.03%)p71.78( 1.95%)d99.99( 98.03%) 68. (0.00108) RY*( 1) H 5 s(100.00%) -0.0022 1.0000 69. (0.00072) RY*( 1) H 6 s(100.00%) -0.0012 1.0000 70. (0.00153) RY*( 1) H 7 s(100.00%) -0.0026 1.0000 71. (0.00171) RY*( 1) O 8 s( 0.10%)p99.99( 92.58%)d72.76( 7.32%) 0.0000 -0.0006 0.0310 0.0066 -0.0026 -0.2154 0.0012 0.0975 -0.0065 -0.9327 -0.0020 -0.2233 -0.0925 -0.0558 0.1077 72. (0.00144) RY*( 2) O 8 s( 19.18%)p 3.32( 63.68%)d 0.89( 17.14%) 0.0000 0.0017 0.4379 -0.0073 0.0010 0.4651 -0.0067 -0.6310 -0.0023 -0.1492 -0.1273 -0.0722 -0.0135 0.3704 0.1122 73. (0.00043) RY*( 3) O 8 s( 65.45%)p 0.49( 32.35%)d 0.03( 2.20%) 0.0000 -0.0025 0.8025 0.1021 0.0042 -0.5443 -0.0062 0.0634 -0.0107 0.1518 0.0933 0.0108 -0.0460 -0.0314 -0.1005 74. (0.00004) RY*( 4) O 8 s( 6.52%)p10.43( 68.05%)d 3.90( 25.43%) 75. (0.00003) RY*( 5) O 8 s( 6.12%)p 0.78( 4.79%)d14.57( 89.10%) 76. (0.00000) RY*( 6) O 8 s( 87.75%)p 0.00( 0.02%)d 0.14( 12.23%) 77. (0.00000) RY*( 7) O 8 s( 2.59%)p 3.18( 8.24%)d34.43( 89.17%) 78. (0.00000) RY*( 8) O 8 s( 2.58%)p 2.29( 5.92%)d35.49( 91.50%) 79. (0.00000) RY*( 9) O 8 s( 9.40%)p 2.17( 20.40%)d 7.47( 70.20%) 80. (0.00001) RY*(10) O 8 s( 0.30%)p14.25( 4.32%)d99.99( 95.38%) 81. (0.00167) RY*( 1) H 9 s(100.00%) 0.0041 1.0000 82. (0.00239) RY*( 1) H 10 s(100.00%) -0.0061 1.0000 83. (0.00438) RY*( 1) C 11 s( 0.02%)p99.99( 91.95%)d99.99( 8.03%) -0.0000 0.0047 0.0114 -0.0062 -0.0234 -0.7161 0.0039 0.3228 -0.0098 -0.5494 -0.1517 0.2280 -0.0491 -0.0394 0.0363 84. (0.00308) RY*( 2) C 11 s( 10.11%)p 8.77( 88.71%)d 0.12( 1.17%) 0.0000 0.0188 0.3172 -0.0126 0.0200 -0.6076 0.0268 -0.3656 -0.0272 0.6184 -0.0562 0.0179 -0.0493 -0.0374 0.0664 85. (0.00176) RY*( 3) C 11 s( 0.12%)p99.99( 76.54%)d99.99( 23.34%) -0.0000 -0.0015 0.0307 0.0166 -0.0072 0.0177 0.0274 0.7646 0.0231 0.4233 -0.2970 -0.1967 0.0779 0.1901 0.2535 86. (0.00040) RY*( 4) C 11 s( 77.70%)p 0.12( 9.37%)d 0.17( 12.93%) 0.0000 -0.0051 0.8705 0.1388 -0.0067 0.2343 0.0111 0.0132 -0.0194 -0.1951 -0.1523 0.1769 0.0691 0.2478 -0.0926 87. (0.00014) RY*( 5) C 11 s( 11.73%)p 0.21( 2.50%)d 7.31( 85.78%) -0.0000 0.0001 0.2417 0.2426 -0.0148 0.1117 -0.0085 0.0963 0.0079 -0.0537 0.1078 -0.1115 -0.2960 -0.7458 0.4358 88. (0.00002) RY*( 6) C 11 s( 80.35%)p 0.03( 2.14%)d 0.22( 17.50%) 89. (0.00001) RY*( 7) C 11 s( 6.02%)p 1.68( 10.13%)d13.94( 83.85%) 90. (0.00002) RY*( 8) C 11 s( 0.57%)p 0.91( 0.52%)d99.99( 98.90%) 91. (0.00001) RY*( 9) C 11 s( 12.31%)p 0.83( 10.18%)d 6.29( 77.50%) 92. (0.00001) RY*(10) C 11 s( 1.06%)p 7.65( 8.15%)d85.27( 90.79%) 93. (0.00312) RY*( 1) C 12 s( 0.03%)p99.99( 90.88%)d99.99( 9.09%) 0.0000 -0.0056 0.0167 0.0038 0.0205 0.9004 -0.0012 -0.1533 0.0046 0.2723 -0.1488 0.1833 -0.0889 -0.1238 0.1093 94. (0.00138) RY*( 2) C 12 s( 16.69%)p 4.98( 83.16%)d 0.01( 0.16%) -0.0000 0.0045 0.4079 -0.0216 -0.0123 0.2809 -0.0305 0.5246 0.0379 -0.6891 -0.0205 0.0228 -0.0236 0.0077 0.0007 95. (0.00023) RY*( 3) C 12 s( 0.01%)p 1.00( 98.89%)d 0.01( 1.10%) -0.0000 0.0008 0.0078 0.0008 -0.0005 -0.0478 0.0222 0.7975 0.0186 0.5915 -0.0515 -0.0314 0.0454 0.0134 0.0716 96. (0.00003) RY*( 4) C 12 s( 64.12%)p 0.13( 8.44%)d 0.43( 27.44%) 97. (0.00002) RY*( 5) C 12 s( 8.99%)p 0.70( 6.26%)d 9.43( 84.75%) 98. (0.00001) RY*( 6) C 12 s( 13.78%)p 0.26( 3.62%)d 5.99( 82.59%) 99. (0.00000) RY*( 7) C 12 s( 84.56%)p 0.04( 3.61%)d 0.14( 11.83%) 100. (0.00001) RY*( 8) C 12 s( 1.03%)p 1.22( 1.26%)d94.44( 97.71%) 101. (0.00001) RY*( 9) C 12 s( 1.10%)p 1.19( 1.31%)d88.98( 97.60%) 102. (0.00000) RY*(10) C 12 s( 9.70%)p 0.29( 2.80%)d 9.02( 87.50%) 103. (0.00072) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 104. (0.00115) RY*( 1) H 14 s(100.00%) -0.0022 1.0000 105. (0.00123) RY*( 1) H 15 s(100.00%) -0.0021 1.0000 106. (0.00173) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 107. (0.00217) RY*( 1) H 17 s(100.00%) -0.0038 1.0000 108. (0.03325) BD*( 1) C 1 - C 2 ( 49.24%) 0.7017* C 1 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) -0.0002 -0.5243 0.0068 -0.0011 0.5745 0.0123 -0.2940 0.0156 0.5548 -0.0029 0.0077 -0.0157 0.0067 -0.0064 -0.0023 ( 50.76%) -0.7125* C 2 s( 28.54%)p 2.50( 71.42%)d 0.00( 0.05%) -0.0001 -0.5342 -0.0001 -0.0017 -0.5872 0.0082 0.2563 0.0104 -0.5509 0.0018 0.0095 -0.0169 0.0057 -0.0072 -0.0024 109. (0.01983) BD*( 1) C 1 - C 11 ( 49.09%) 0.7007* C 1 s( 28.02%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0001 -0.5292 0.0148 -0.0006 -0.7927 -0.0195 -0.2211 0.0058 0.2039 -0.0104 -0.0081 0.0084 0.0012 -0.0147 0.0093 ( 50.91%) -0.7135* C 11 s( 32.99%)p 2.03( 66.97%)d 0.00( 0.04%) -0.0000 -0.5744 -0.0028 -0.0011 0.7874 -0.0031 0.1592 0.0145 -0.1546 -0.0170 -0.0061 0.0051 0.0032 -0.0156 0.0086 110. (0.01314) BD*( 1) C 1 - H 16 ( 38.00%) 0.6164* C 1 s( 21.72%)p 3.60( 78.21%)d 0.00( 0.07%) -0.0001 0.4660 0.0080 -0.0009 -0.0568 -0.0005 -0.8818 0.0099 0.0313 0.0129 0.0014 -0.0004 -0.0014 -0.0222 -0.0130 ( 62.00%) -0.7874* H 16 s(100.00%) 1.0000 0.0020 111. (0.01711) BD*( 1) C 1 - H 17 ( 37.19%) 0.6098* C 1 s( 22.77%)p 3.39( 77.17%)d 0.00( 0.06%) 0.0001 -0.4771 -0.0088 0.0007 0.1927 0.0002 -0.2927 0.0142 -0.8054 0.0018 0.0018 0.0081 -0.0123 0.0014 -0.0201 ( 62.81%) -0.7925* H 17 s(100.00%) -1.0000 -0.0038 112. (0.02951) BD*( 1) C 2 - C 3 ( 49.40%) 0.7029* C 2 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.06%) -0.0000 -0.5314 0.0082 -0.0011 0.2067 0.0166 -0.8165 0.0024 -0.0847 0.0125 0.0118 0.0015 -0.0032 0.0176 0.0097 ( 50.60%) -0.7113* C 3 s( 32.32%)p 2.09( 67.64%)d 0.00( 0.04%) -0.0001 -0.5685 -0.0012 -0.0008 -0.2468 0.0143 0.7831 0.0073 0.0438 0.0115 0.0097 -0.0017 -0.0021 0.0143 0.0108 113. (0.02802) BD*( 1) C 2 - O 8 ( 66.75%) 0.8170* C 2 s( 19.68%)p 4.07( 80.09%)d 0.01( 0.23%) -0.0001 0.4424 -0.0328 -0.0041 -0.7377 -0.0300 -0.4886 -0.0112 0.1302 -0.0013 0.0371 -0.0094 -0.0054 0.0170 -0.0221 ( 33.25%) -0.5767* O 8 s( 29.97%)p 2.33( 69.95%)d 0.00( 0.08%) 0.0001 0.5474 -0.0034 -0.0014 0.7182 -0.0008 0.4043 0.0048 -0.1420 0.0001 0.0082 -0.0132 -0.0004 0.0195 -0.0142 114. (0.03319) BD*( 1) C 2 - H 10 ( 38.56%) 0.6210* C 2 s( 23.57%)p 3.24( 76.35%)d 0.00( 0.08%) -0.0001 0.4849 0.0238 -0.0004 0.2549 -0.0136 -0.1658 0.0009 -0.8190 0.0114 -0.0033 -0.0138 0.0064 0.0004 0.0233 ( 61.44%) -0.7838* H 10 s(100.00%) 1.0000 0.0061 115. (0.00971) BD*( 1) C 3 - C 4 ( 49.26%) 0.7019* C 3 s( 38.83%)p 1.57( 61.14%)d 0.00( 0.03%) 0.0001 -0.6227 0.0238 -0.0009 -0.3028 -0.0038 -0.5189 -0.0398 -0.4987 -0.0112 -0.0088 -0.0090 -0.0131 0.0038 -0.0004 ( 50.74%) -0.7123* C 4 s( 38.81%)p 1.58( 61.15%)d 0.00( 0.04%) -0.0001 -0.6227 0.0186 -0.0003 0.4123 0.0193 0.5829 0.0185 0.3169 0.0232 -0.0115 -0.0088 -0.0122 0.0062 0.0047 116. (0.02152) BD*( 2) C 3 - C 4 ( 50.42%) 0.7101* C 3 s( 0.45%)p99.99( 99.48%)d 0.15( 0.07%) 0.0001 -0.0670 0.0011 -0.0002 -0.6038 0.0134 -0.2804 0.0025 0.7422 -0.0235 -0.0138 0.0017 0.0097 -0.0043 0.0193 ( 49.58%) -0.7041* C 4 s( 0.44%)p99.99( 99.49%)d 0.16( 0.07%) -0.0001 -0.0661 0.0007 -0.0004 -0.5247 0.0195 -0.1528 0.0078 0.8338 -0.0222 0.0121 -0.0024 -0.0134 0.0034 -0.0189 117. (0.01554) BD*( 1) C 3 - H 7 ( 38.14%) 0.6176* C 3 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) -0.0003 0.5326 0.0187 -0.0017 -0.6938 0.0093 0.1925 0.0017 -0.4435 0.0090 -0.0073 0.0194 -0.0042 0.0120 -0.0022 ( 61.86%) -0.7865* H 7 s(100.00%) 1.0000 0.0026 118. (0.01108) BD*( 1) C 4 - H 5 ( 38.98%) 0.6244* C 4 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) 0.0003 -0.5524 -0.0099 -0.0005 -0.6865 -0.0020 0.1415 -0.0221 -0.4498 -0.0069 0.0072 -0.0191 0.0038 -0.0127 0.0030 ( 61.02%) -0.7811* H 5 s(100.00%) -1.0000 -0.0022 119. (0.00738) BD*( 1) C 4 - H 6 ( 38.94%) 0.6240* C 4 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0003 -0.5498 -0.0060 0.0008 0.2858 -0.0118 -0.7843 -0.0037 -0.0074 -0.0102 0.0144 -0.0018 0.0004 0.0151 0.0125 ( 61.06%) -0.7814* H 6 s(100.00%) -1.0000 -0.0012 120. (0.00716) BD*( 1) O 8 - H 9 ( 26.40%) 0.5138* O 8 s( 19.71%)p 4.07( 80.18%)d 0.01( 0.11%) -0.0001 0.4435 -0.0212 0.0015 0.1065 -0.0227 -0.8631 -0.0273 -0.2103 0.0012 -0.0201 -0.0077 0.0152 -0.0157 -0.0130 ( 73.60%) -0.8579* H 9 s(100.00%) 1.0000 -0.0041 121. (0.00966) BD*( 1) C 11 - C 12 ( 49.15%) 0.7011* C 11 s( 39.06%)p 1.56( 60.91%)d 0.00( 0.03%) -0.0000 0.6246 -0.0215 0.0008 0.2483 0.0297 0.4609 0.0179 -0.5773 -0.0229 0.0056 -0.0072 -0.0145 -0.0033 0.0062 ( 50.85%) -0.7131* C 12 s( 39.28%)p 1.55( 60.68%)d 0.00( 0.04%) 0.0001 0.6264 -0.0200 0.0001 -0.2728 -0.0052 -0.4431 -0.0230 0.5785 0.0289 0.0072 -0.0090 -0.0155 -0.0019 0.0057 122. (0.03387) BD*( 2) C 11 - C 12 ( 50.98%) 0.7140* C 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0021 0.0010 0.0000 -0.0413 0.0012 0.7899 -0.0230 0.6106 -0.0176 0.0060 0.0057 -0.0065 -0.0125 -0.0209 ( 49.02%) -0.7002* C 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0067 0.0005 0.0000 -0.0298 0.0005 0.7962 -0.0245 0.6029 -0.0199 -0.0064 -0.0059 0.0062 0.0123 0.0201 123. (0.01534) BD*( 1) C 11 - H 15 ( 38.60%) 0.6213* C 11 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.06%) 0.0003 -0.5284 -0.0173 0.0016 -0.5615 0.0056 0.3694 -0.0070 -0.5178 0.0082 0.0122 -0.0171 0.0125 -0.0059 -0.0014 ( 61.40%) -0.7836* H 15 s(100.00%) -1.0000 -0.0021 124. (0.00762) BD*( 1) C 12 - H 13 ( 39.00%) 0.6245* C 12 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.06%) 0.0003 -0.5501 -0.0067 0.0006 -0.8175 0.0034 -0.1224 -0.0095 0.1151 0.0129 -0.0048 0.0041 0.0020 -0.0204 0.0114 ( 61.00%) -0.7811* H 13 s(100.00%) -1.0000 -0.0012 125. (0.01098) BD*( 1) C 12 - H 14 ( 39.09%) 0.6253* C 12 s( 30.45%)p 2.28( 69.48%)d 0.00( 0.06%) -0.0003 0.5518 0.0103 0.0006 -0.5054 0.0172 0.3908 0.0106 -0.5349 -0.0116 -0.0117 0.0162 -0.0132 0.0050 0.0017 ( 60.91%) -0.7804* H 14 s(100.00%) 1.0000 0.0022 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 129.3 156.2 130.4 154.6 1.6 49.3 335.3 1.6 2. BD ( 1) C 1 - C 11 102.2 13.3 103.0 14.8 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 86.1 105.3 -- -- -- 93.8 286.4 1.1 6. BD ( 1) C 2 - O 8 81.3 211.0 82.0 213.1 2.2 99.7 29.7 1.7 7. BD ( 1) C 2 - H 10 159.0 332.2 160.1 325.6 2.6 -- -- -- 8. BD ( 1) C 3 - C 4 58.3 57.5 51.3 61.2 7.6 114.7 234.3 7.6 9. BD ( 2) C 3 - C 4 58.3 57.5 137.8 25.2 84.6 147.1 16.0 84.5 11. BD ( 1) C 4 - H 5 57.7 348.4 56.8 350.2 1.7 -- -- -- 12. BD ( 1) C 4 - H 6 89.8 110.4 88.8 109.2 1.6 -- -- -- 13. BD ( 1) O 8 - H 9 104.5 280.4 103.2 275.4 5.0 -- -- -- 15. BD ( 2) C 11 - C 12 137.8 59.4 127.7 273.0 89.4 127.1 272.2 89.7 17. BD ( 1) C 12 - H 13 97.6 8.2 98.8 9.2 1.5 -- -- -- 18. BD ( 1) C 12 - H 14 129.5 141.9 130.8 140.6 1.7 -- -- -- 26. LP ( 1) O 8 -- -- 61.8 160.9 -- -- -- -- 27. LP ( 2) O 8 -- -- 155.5 148.6 -- -- -- -- 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 / 48. RY*( 1) C 3 1.04 1.71 0.038 1. BD ( 1) C 1 - C 2 / 71. RY*( 1) O 8 0.72 1.66 0.031 1. BD ( 1) C 1 - C 2 / 83. RY*( 1) C 11 0.65 1.75 0.030 1. BD ( 1) C 1 - C 2 / 84. RY*( 2) C 11 0.75 1.31 0.028 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - C 11 0.95 1.04 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 16 0.61 1.03 0.022 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 1 - H 17 0.61 1.05 0.022 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - C 3 1.01 1.03 0.029 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 3 - H 7 1.65 1.08 0.038 1. BD ( 1) C 1 - C 2 /123. BD*( 1) C 11 - H 15 1.62 1.07 0.037 2. BD ( 1) C 1 - C 11 / 93. RY*( 1) C 12 1.22 1.79 0.042 2. BD ( 1) C 1 - C 11 / 94. RY*( 2) C 12 0.57 1.28 0.024 2. BD ( 1) C 1 - C 11 /108. BD*( 1) C 1 - C 2 0.59 1.00 0.022 2. BD ( 1) C 1 - C 11 /110. BD*( 1) C 1 - H 16 0.65 1.05 0.023 2. BD ( 1) C 1 - C 11 /111. BD*( 1) C 1 - H 17 0.66 1.06 0.024 2. BD ( 1) C 1 - C 11 /113. BD*( 1) C 2 - O 8 1.76 0.91 0.036 2. BD ( 1) C 1 - C 11 /121. BD*( 1) C 11 - C 12 2.32 1.30 0.049 2. BD ( 1) C 1 - C 11 /124. BD*( 1) C 12 - H 13 2.34 1.10 0.045 3. BD ( 1) C 1 - H 16 / 85. RY*( 3) C 11 0.75 1.43 0.030 3. BD ( 1) C 1 - H 16 /112. BD*( 1) C 2 - C 3 3.26 0.92 0.049 3. BD ( 1) C 1 - H 16 /113. BD*( 1) C 2 - O 8 1.28 0.78 0.028 3. BD ( 1) C 1 - H 16 /121. BD*( 1) C 11 - C 12 2.11 1.17 0.045 3. BD ( 1) C 1 - H 16 /122. BD*( 2) C 11 - C 12 3.79 0.54 0.040 4. BD ( 1) C 1 - H 17 / 38. RY*( 1) C 2 0.52 1.35 0.024 4. BD ( 1) C 1 - H 17 / 85. RY*( 3) C 11 0.77 1.43 0.030 4. BD ( 1) C 1 - H 17 /114. BD*( 1) C 2 - H 10 2.57 0.93 0.044 4. BD ( 1) C 1 - H 17 /121. BD*( 1) C 11 - C 12 1.55 1.17 0.038 4. BD ( 1) C 1 - H 17 /122. BD*( 2) C 11 - C 12 3.97 0.54 0.041 5. BD ( 1) C 2 - C 3 / 30. RY*( 3) C 1 0.71 1.50 0.029 5. BD ( 1) C 2 - C 3 / 58. RY*( 1) C 4 1.27 1.79 0.043 5. BD ( 1) C 2 - C 3 / 59. RY*( 2) C 4 0.55 1.29 0.024 5. BD ( 1) C 2 - C 3 / 72. RY*( 2) O 8 0.97 1.92 0.039 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 1 - C 2 0.75 1.00 0.025 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 16 1.14 1.05 0.031 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 2 - H 10 0.62 1.06 0.023 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - C 4 2.23 1.30 0.048 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 4 - H 6 2.30 1.10 0.045 5. BD ( 1) C 2 - C 3 /120. BD*( 1) O 8 - H 9 1.84 1.05 0.039 6. BD ( 1) C 2 - O 8 /109. BD*( 1) C 1 - C 11 1.49 1.23 0.038 6. BD ( 1) C 2 - O 8 /115. BD*( 1) C 3 - C 4 1.05 1.47 0.035 6. BD ( 1) C 2 - O 8 /116. BD*( 2) C 3 - C 4 1.58 0.86 0.033 7. BD ( 1) C 2 - H 10 / 29. RY*( 2) C 1 0.92 1.29 0.031 7. BD ( 1) C 2 - H 10 / 50. RY*( 3) C 3 0.74 1.32 0.028 7. BD ( 1) C 2 - H 10 / 71. RY*( 1) O 8 0.56 1.56 0.027 7. BD ( 1) C 2 - H 10 /111. BD*( 1) C 1 - H 17 2.77 0.94 0.046 7. BD ( 1) C 2 - H 10 /115. BD*( 1) C 3 - C 4 1.71 1.18 0.040 7. BD ( 1) C 2 - H 10 /116. BD*( 2) C 3 - C 4 3.07 0.56 0.037 8. BD ( 1) C 3 - C 4 / 38. RY*( 1) C 2 1.10 1.59 0.037 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - C 3 1.95 1.16 0.043 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 3 - H 7 1.59 1.21 0.039 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 5 1.03 1.21 0.032 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 4 - H 6 1.10 1.21 0.033 9. BD ( 2) C 3 - C 4 /113. BD*( 1) C 2 - O 8 3.95 0.56 0.042 9. BD ( 2) C 3 - C 4 /114. BD*( 1) C 2 - H 10 2.30 0.71 0.036 10. BD ( 1) C 3 - H 7 / 58. RY*( 1) C 4 0.94 1.67 0.036 10. BD ( 1) C 3 - H 7 /108. BD*( 1) C 1 - C 2 3.15 0.89 0.047 10. BD ( 1) C 3 - H 7 /113. BD*( 1) C 2 - O 8 0.82 0.79 0.023 10. BD ( 1) C 3 - H 7 /115. BD*( 1) C 3 - C 4 1.28 1.18 0.035 10. BD ( 1) C 3 - H 7 /118. BD*( 1) C 4 - H 5 4.56 0.99 0.060 11. BD ( 1) C 4 - H 5 / 49. RY*( 2) C 3 2.45 1.30 0.050 11. BD ( 1) C 4 - H 5 /115. BD*( 1) C 3 - C 4 1.34 1.19 0.036 11. BD ( 1) C 4 - H 5 /117. BD*( 1) C 3 - H 7 4.64 1.00 0.061 12. BD ( 1) C 4 - H 6 / 48. RY*( 1) C 3 1.99 1.62 0.051 12. BD ( 1) C 4 - H 6 /112. BD*( 1) C 2 - C 3 6.40 0.94 0.070 12. BD ( 1) C 4 - H 6 /115. BD*( 1) C 3 - C 4 1.46 1.19 0.037 13. BD ( 1) O 8 - H 9 / 38. RY*( 1) C 2 0.56 1.55 0.026 13. BD ( 1) O 8 - H 9 /112. BD*( 1) C 2 - C 3 2.47 1.13 0.047 14. BD ( 1) C 11 - C 12 / 29. RY*( 2) C 1 0.56 1.53 0.026 14. BD ( 1) C 11 - C 12 / 30. RY*( 3) C 1 0.69 1.62 0.030 14. BD ( 1) C 11 - C 12 /109. BD*( 1) C 1 - C 11 2.04 1.17 0.044 14. BD ( 1) C 11 - C 12 /123. BD*( 1) C 11 - H 15 1.48 1.21 0.038 14. BD ( 1) C 11 - C 12 /124. BD*( 1) C 12 - H 13 1.13 1.22 0.033 14. BD ( 1) C 11 - C 12 /125. BD*( 1) C 12 - H 14 1.03 1.22 0.032 15. BD ( 2) C 11 - C 12 /110. BD*( 1) C 1 - H 16 2.03 0.69 0.034 15. BD ( 2) C 11 - C 12 /111. BD*( 1) C 1 - H 17 2.66 0.71 0.039 16. BD ( 1) C 11 - H 15 / 28. RY*( 1) C 1 0.63 1.35 0.026 16. BD ( 1) C 11 - H 15 / 93. RY*( 1) C 12 0.98 1.68 0.036 16. BD ( 1) C 11 - H 15 /108. BD*( 1) C 1 - C 2 3.42 0.89 0.049 16. BD ( 1) C 11 - H 15 /121. BD*( 1) C 11 - C 12 1.18 1.19 0.033 16. BD ( 1) C 11 - H 15 /125. BD*( 1) C 12 - H 14 4.67 0.99 0.061 17. BD ( 1) C 12 - H 13 / 83. RY*( 1) C 11 1.84 1.66 0.049 17. BD ( 1) C 12 - H 13 /109. BD*( 1) C 1 - C 11 6.38 0.95 0.069 17. BD ( 1) C 12 - H 13 /121. BD*( 1) C 11 - C 12 1.47 1.19 0.037 18. BD ( 1) C 12 - H 14 / 83. RY*( 1) C 11 0.58 1.66 0.028 18. BD ( 1) C 12 - H 14 / 84. RY*( 2) C 11 2.04 1.22 0.045 18. BD ( 1) C 12 - H 14 /121. BD*( 1) C 11 - C 12 1.31 1.19 0.035 18. BD ( 1) C 12 - H 14 /123. BD*( 1) C 11 - H 15 4.52 0.99 0.060 19. CR ( 1) C 1 / 38. RY*( 1) C 2 0.72 10.91 0.079 19. CR ( 1) C 1 / 84. RY*( 2) C 11 0.70 10.76 0.077 19. CR ( 1) C 1 /121. BD*( 1) C 11 - C 12 0.73 10.73 0.079 20. CR ( 1) C 2 / 49. RY*( 2) C 3 0.96 10.90 0.091 20. CR ( 1) C 2 /113. BD*( 1) C 2 - O 8 1.08 10.41 0.095 20. CR ( 1) C 2 /115. BD*( 1) C 3 - C 4 0.70 10.79 0.078 21. CR ( 1) C 3 / 40. RY*( 3) C 2 0.85 11.39 0.088 21. CR ( 1) C 3 / 59. RY*( 2) C 4 2.75 10.71 0.153 21. CR ( 1) C 3 /115. BD*( 1) C 3 - C 4 0.86 10.72 0.086 21. CR ( 1) C 3 /118. BD*( 1) C 4 - H 5 0.82 10.53 0.083 21. CR ( 1) C 3 /119. BD*( 1) C 4 - H 6 0.68 10.53 0.075 22. CR ( 1) C 4 / 48. RY*( 1) C 3 1.11 11.15 0.099 22. CR ( 1) C 4 / 49. RY*( 2) C 3 2.17 10.82 0.137 22. CR ( 1) C 4 / 68. RY*( 1) H 5 0.53 10.73 0.067 22. CR ( 1) C 4 /112. BD*( 1) C 2 - C 3 1.25 10.47 0.103 22. CR ( 1) C 4 /115. BD*( 1) C 3 - C 4 1.00 10.72 0.093 22. CR ( 1) C 4 /117. BD*( 1) C 3 - H 7 0.82 10.52 0.083 23. CR ( 1) O 8 / 38. RY*( 1) C 2 1.33 19.81 0.145 23. CR ( 1) O 8 / 41. RY*( 4) C 2 0.53 20.48 0.093 24. CR ( 1) C 11 / 29. RY*( 2) C 1 1.11 10.84 0.098 24. CR ( 1) C 11 / 94. RY*( 2) C 12 2.82 10.71 0.155 24. CR ( 1) C 11 /121. BD*( 1) C 11 - C 12 0.92 10.73 0.089 24. CR ( 1) C 11 /124. BD*( 1) C 12 - H 13 0.68 10.53 0.076 24. CR ( 1) C 11 /125. BD*( 1) C 12 - H 14 0.81 10.53 0.083 25. CR ( 1) C 12 / 84. RY*( 2) C 11 3.47 10.75 0.172 25. CR ( 1) C 12 /104. RY*( 1) H 14 0.52 10.72 0.067 25. CR ( 1) C 12 /109. BD*( 1) C 1 - C 11 1.29 10.47 0.104 25. CR ( 1) C 12 /121. BD*( 1) C 11 - C 12 1.01 10.72 0.093 25. CR ( 1) C 12 /123. BD*( 1) C 11 - H 15 0.77 10.51 0.080 26. LP ( 1) O 8 / 38. RY*( 1) C 2 2.09 1.45 0.049 26. LP ( 1) O 8 /108. BD*( 1) C 1 - C 2 0.52 0.98 0.020 26. LP ( 1) O 8 /112. BD*( 1) C 2 - C 3 0.89 1.02 0.027 26. LP ( 1) O 8 /114. BD*( 1) C 2 - H 10 1.75 1.03 0.038 27. LP ( 2) O 8 / 42. RY*( 5) C 2 0.56 2.07 0.031 27. LP ( 2) O 8 /108. BD*( 1) C 1 - C 2 7.06 0.67 0.062 27. LP ( 2) O 8 /109. BD*( 1) C 1 - C 11 0.90 0.72 0.023 27. LP ( 2) O 8 /114. BD*( 1) C 2 - H 10 4.07 0.73 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O) 1. BD ( 1) C 1 - C 2 1.98390 -0.59983 117(v),123(v),48(v),112(g) 109(g),84(v),71(v),83(v) 110(g),111(g) 2. BD ( 1) C 1 - C 11 1.98171 -0.61882 124(v),121(g),113(v),93(v) 111(g),110(g),108(g),94(v) 3. BD ( 1) C 1 - H 16 1.96714 -0.48939 122(v),112(v),121(v),113(v) 85(v) 4. BD ( 1) C 1 - H 17 1.96974 -0.48843 122(v),114(v),121(v),85(v) 38(v) 5. BD ( 1) C 2 - C 3 1.97769 -0.61839 119(v),115(g),120(v),58(v) 110(v),72(v),108(g),30(v) 114(g),59(v) 6. BD ( 1) C 2 - O 8 1.99061 -0.79164 116(v),109(v),115(v) 7. BD ( 1) C 2 - H 10 1.97205 -0.49818 116(v),111(v),115(v),29(v) 50(v),71(v) 8. BD ( 1) C 3 - C 4 1.99051 -0.72720 112(g),117(g),38(v),119(g) 118(g) 9. BD ( 2) C 3 - C 4 1.97270 -0.26679 113(v),114(v) 10. BD ( 1) C 3 - H 7 1.97684 -0.50076 118(v),108(v),115(g),58(v) 113(v) 11. BD ( 1) C 4 - H 5 1.98595 -0.51295 117(v),49(v),115(g) 12. BD ( 1) C 4 - H 6 1.98513 -0.51090 112(v),48(v),115(g) 13. BD ( 1) O 8 - H 9 1.98881 -0.69383 112(v),38(v) 14. BD ( 1) C 11 - C 12 1.99065 -0.73341 109(g),123(g),124(g),125(g) 30(v),29(v) 15. BD ( 2) C 11 - C 12 1.98208 -0.26390 111(v),110(v) 16. BD ( 1) C 11 - H 15 1.97847 -0.50641 125(v),108(v),121(g),93(v) 28(v) 17. BD ( 1) C 12 - H 13 1.98523 -0.51177 109(v),83(v),121(g) 18. BD ( 1) C 12 - H 14 1.98587 -0.51385 123(v),84(v),121(g),83(v) 19. CR ( 1) C 1 1.99924 -10.05252 121(v),38(v),84(v) 20. CR ( 1) C 2 1.99910 -10.11447 113(g),49(v),115(v) 21. CR ( 1) C 3 1.99908 -10.04112 59(v),115(g),40(v),118(v) 119(v) 22. CR ( 1) C 4 1.99910 -10.03839 49(v),112(v),48(v),115(g) 117(v),68(v) 23. CR ( 1) O 8 1.99983 -18.95204 38(v),41(v) 24. CR ( 1) C 11 1.99912 -10.04970 94(v),29(v),121(g),125(v) 124(v) 25. CR ( 1) C 12 1.99911 -10.03834 84(v),109(v),121(g),123(v) 104(v) 26. LP ( 1) O 8 1.98406 -0.59076 38(v),114(v),112(v),108(v) 27. LP ( 2) O 8 1.96002 -0.28750 108(v),114(v),109(r),42(v) 28. RY*( 1) C 1 0.00334 0.84259 29. RY*( 2) C 1 0.00273 0.79412 30. RY*( 3) C 1 0.00214 0.88291 31. RY*( 4) C 1 0.00052 1.62886 32. RY*( 5) C 1 0.00040 1.96922 33. RY*( 6) C 1 0.00011 2.15704 34. RY*( 7) C 1 0.00004 2.11321 35. RY*( 8) C 1 0.00004 1.95787 36. RY*( 9) C 1 0.00001 4.07765 37. RY*( 10) C 1 0.00001 2.07059 38. RY*( 1) C 2 0.00560 0.85862 39. RY*( 2) C 2 0.00256 1.01653 40. RY*( 3) C 2 0.00204 1.35095 41. RY*( 4) C 2 0.00154 1.53236 42. RY*( 5) C 2 0.00114 1.78005 43. RY*( 6) C 2 0.00061 2.32859 44. RY*( 7) C 2 0.00041 1.74293 45. RY*( 8) C 2 0.00014 2.15909 46. RY*( 9) C 2 0.00006 2.05713 47. RY*( 10) C 2 0.00002 4.05026 48. RY*( 1) C 3 0.00471 1.10752 49. RY*( 2) C 3 0.00359 0.78551 50. RY*( 3) C 3 0.00209 0.82058 51. RY*( 4) C 3 0.00069 1.10498 52. RY*( 5) C 3 0.00013 2.19789 53. RY*( 6) C 3 0.00007 2.10815 54. RY*( 7) C 3 0.00004 2.36843 55. RY*( 8) C 3 0.00002 3.59206 56. RY*( 9) C 3 0.00001 2.18772 57. RY*( 10) C 3 0.00001 2.09579 58. RY*( 1) C 4 0.00321 1.16873 59. RY*( 2) C 4 0.00135 0.67315 60. RY*( 3) C 4 0.00020 0.63964 61. RY*( 4) C 4 0.00005 1.95616 62. RY*( 5) C 4 0.00001 1.64429 63. RY*( 6) C 4 0.00001 2.11125 64. RY*( 7) C 4 0.00000 3.33922 65. RY*( 8) C 4 0.00001 2.29258 66. RY*( 9) C 4 0.00001 1.87362 67. RY*( 10) C 4 0.00001 1.92268 68. RY*( 1) H 5 0.00108 0.68944 69. RY*( 1) H 6 0.00072 0.60848 70. RY*( 1) H 7 0.00153 0.61030 71. RY*( 1) O 8 0.00171 1.05827 72. RY*( 2) O 8 0.00144 1.29985 73. RY*( 3) O 8 0.00043 1.59939 74. RY*( 4) O 8 0.00004 1.44563 75. RY*( 5) O 8 0.00003 2.03511 76. RY*( 6) O 8 0.00000 3.58050 77. RY*( 7) O 8 0.00000 2.06105 78. RY*( 8) O 8 0.00000 2.02909 79. RY*( 9) O 8 0.00000 1.99709 80. RY*( 10) O 8 0.00001 2.08602 81. RY*( 1) H 9 0.00167 0.63168 82. RY*( 1) H 10 0.00239 0.66880 83. RY*( 1) C 11 0.00438 1.14861 84. RY*( 2) C 11 0.00308 0.70905 85. RY*( 3) C 11 0.00176 0.94494 86. RY*( 4) C 11 0.00040 1.17753 87. RY*( 5) C 11 0.00014 2.19787 88. RY*( 6) C 11 0.00002 3.77462 89. RY*( 7) C 11 0.00001 2.10993 90. RY*( 8) C 11 0.00002 2.19656 91. RY*( 9) C 11 0.00001 2.17854 92. RY*( 10) C 11 0.00001 1.78108 93. RY*( 1) C 12 0.00312 1.17074 94. RY*( 2) C 12 0.00138 0.65933 95. RY*( 3) C 12 0.00023 0.61319 96. RY*( 4) C 12 0.00003 1.23293 97. RY*( 5) C 12 0.00002 2.18998 98. RY*( 6) C 12 0.00001 1.75934 99. RY*( 7) C 12 0.00000 3.72511 100. RY*( 8) C 12 0.00001 2.27684 101. RY*( 9) C 12 0.00001 2.02748 102. RY*( 10) C 12 0.00000 1.93215 103. RY*( 1) H 13 0.00072 0.60670 104. RY*( 1) H 14 0.00115 0.67918 105. RY*( 1) H 15 0.00123 0.60043 106. RY*( 1) H 16 0.00173 0.66494 107. RY*( 1) H 17 0.00217 0.68138 108. BD*( 1) C 1 - C 2 0.03325 0.38581 109. BD*( 1) C 1 - C 11 0.01983 0.43566 110. BD*( 1) C 1 - H 16 0.01314 0.43065 111. BD*( 1) C 1 - H 17 0.01711 0.44559 112. BD*( 1) C 2 - C 3 0.02951 0.43250 113. BD*( 1) C 2 - O 8 0.02802 0.29402 114. BD*( 1) C 2 - H 10 0.03319 0.43857 115. BD*( 1) C 3 - C 4 0.00971 0.67710 116. BD*( 2) C 3 - C 4 0.02152 0.06674 117. BD*( 1) C 3 - H 7 0.01554 0.48476 118. BD*( 1) C 4 - H 5 0.01108 0.48574 119. BD*( 1) C 4 - H 6 0.00738 0.48437 120. BD*( 1) O 8 - H 9 0.00716 0.43345 121. BD*( 1) C 11 - C 12 0.00966 0.67870 122. BD*( 2) C 11 - C 12 0.03387 0.05379 123. BD*( 1) C 11 - H 15 0.01534 0.47467 124. BD*( 1) C 12 - H 13 0.00762 0.48309 125. BD*( 1) C 12 - H 14 0.01098 0.48341 ------------------------------- Total Lewis 53.60374 ( 99.2662%) Valence non-Lewis 0.32389 ( 0.5998%) Rydberg non-Lewis 0.07237 ( 0.1340%) ------------------------------- 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,1,1.537811713\C,2,1.508945948,1,116.2966307\C,3,1.3 32366227,2,127.2945132,1,10.34643947,0\H,4,1.085993398,3,122.5793293,2 ,1.1696104,0\H,4,1.086741223,3,120.9689607,2,-179.8273307,0\H,3,1.0894 85339,2,112.9411973,1,-168.9379797,0\O,2,1.43639717,1,110.1897687,3,-1 19.1171649,0\H,8,0.970175176,2,107.37632,1,-65.92292365,0\H,2,1.104609 431,1,108.3301729,3,121.7682659,0\C,1,1.508700524,2,117.9433461,3,-78. 33861474,0\C,11,1.334130361,1,127.7288168,2,5.80083457,0\H,12,1.086737 489,11,121.0293518,1,-178.5877718,0\H,12,1.086274058,11,122.6145848,1, 2.37220595,0\H,11,1.091265022,1,114.0093222,2,-172.9348145,0\H,1,1.101 64854,2,107.0805954,3,160.5935562,0\H,1,1.099374255,2,108.7515115,3,47 .90077904,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-309.8134308\RMSD=5 .748e-09\Dipole=-0.3552195,0.3433471,-0.3391954\Quadrupole=2.8556049,- 3.0354856,0.1798807,0.9174464,0.5319649,1.5997194\PG=C01 [X(C6H10O1)]\ \@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 1 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:52:55 2019.