Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556238/Gau-2709.inp" -scrdir="/scratch/webmo-13362/556238/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2710. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------------- C6H10O hexa-2,4-dien-1-ol gauche -------------------------------- 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 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4997 B2 1.34218 B3 1.46754 B4 1.34142 B5 1.49762 B6 1.42976 B7 0.9696 B8 1.10451 B9 1.10205 B10 1.08924 B11 1.09154 B12 1.09137 B13 1.09058 B14 1.09905 B15 1.09875 B16 1.09532 A1 124.88023 A2 126.1627 A3 126.60169 A4 124.14424 A5 108.50382 A6 107.48218 A7 109.48861 A8 110.01853 A9 115.38844 A10 117.94825 A11 115.64665 A12 116.23867 A13 111.19332 A14 111.31603 A15 111.63829 D1 -179.18919 D2 27.45763 D3 179.81503 D4 125.32892 D5 169.2533 D6 -114.51761 D7 3.11979 D8 -55.85653 D9 1.04743 D10 -154.18259 D11 179.24187 D12 120.26854 D13 -121.29033 D14 -0.35354 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 1.499700 3 6 0 1.101055 0.000000 2.267242 4 6 0 1.133968 -0.016766 3.734315 5 6 0 0.200613 -0.530380 4.549458 6 6 0 0.292764 -0.520929 6.044206 7 8 0 -0.887079 0.094009 6.567685 8 1 0 -0.895202 -0.059323 7.525052 9 1 0 0.375975 -1.558064 6.414825 10 1 0 1.202083 0.014043 6.362747 11 1 0 -0.686799 -1.010692 4.139296 12 1 0 2.024736 0.421211 4.188365 13 1 0 2.073396 0.041767 1.773390 14 1 0 -0.978118 0.012943 1.981857 15 1 0 -0.516513 -0.885021 -0.397325 16 1 0 -0.531623 0.874699 -0.399408 17 1 0 1.018110 0.006282 -0.403893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520458 1.342178 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 4.584662 3.102027 2.510101 1.341421 0.000000 6 C 6.073673 4.583624 3.897455 2.509463 1.497615 7 O 6.627989 5.145893 4.738705 3.482082 2.376168 8 H 7.578345 6.091779 5.624334 4.299888 3.205755 9 H 6.612027 5.169852 4.489515 3.183597 2.136932 10 H 6.475319 5.009434 4.096775 2.629496 2.141811 11 H 4.315896 2.908721 2.778939 2.113550 1.089235 12 H 4.671122 3.392034 2.172860 1.091537 2.088861 13 H 2.728668 2.091799 1.091367 2.175126 3.397237 14 H 2.210122 1.090577 2.098708 2.744613 2.877010 15 H 1.099052 2.156097 3.240325 4.533034 5.011058 16 H 1.098749 2.157391 3.246808 4.544950 5.196316 17 H 1.095316 2.158762 2.672430 4.139893 5.048960 6 7 8 9 10 6 C 0.000000 7 O 1.429759 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085191 2.257150 0.000000 10 H 1.102055 2.100712 2.398946 1.776707 0.000000 11 H 2.197292 2.675361 3.523050 2.570435 3.092199 12 H 2.707674 3.774506 4.459869 3.404860 2.360187 13 H 4.661238 5.634927 6.473362 5.194575 4.671419 14 H 4.289853 4.587449 5.544287 4.894164 4.893412 15 H 6.502370 7.043237 7.974286 6.903253 7.032813 16 H 6.644363 7.019702 7.987594 7.292177 7.033720 17 H 6.510150 7.227748 8.156791 7.025271 6.769145 11 12 13 14 15 11 H 0.000000 12 H 3.066786 0.000000 13 H 3.784687 2.445087 0.000000 14 H 2.405668 3.748666 3.058763 0.000000 15 H 4.541555 5.403031 3.504079 2.584555 0.000000 16 H 4.917176 5.271460 3.492987 2.571460 1.759787 17 H 4.957975 4.719565 2.419804 3.110751 1.774692 16 17 16 H 0.000000 17 H 1.776469 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 3.532686 -0.523156 0.025641 2 6 0 2.039643 -0.400343 -0.043934 3 6 0 1.366793 0.759547 -0.101993 4 6 0 -0.091785 0.912886 -0.153981 5 6 0 -1.003575 0.062094 0.340188 6 6 0 -2.483626 0.276088 0.259525 7 8 0 -3.075201 -0.871427 -0.354852 8 1 0 -4.035823 -0.797418 -0.245966 9 1 0 -2.891909 0.414388 1.276437 10 1 0 -2.701530 1.195255 -0.308079 11 1 0 -0.690205 -0.844069 0.857006 12 1 0 -0.450456 1.827009 -0.630623 13 1 0 1.940927 1.686887 -0.140621 14 1 0 1.479111 -1.335718 -0.059285 15 1 0 3.845994 -1.048951 0.938490 16 1 0 3.925217 -1.106667 -0.818565 17 1 0 4.019474 0.458009 0.017345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7334539 0.9119752 0.8510252 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 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 **** 7 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 **** 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 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 271.9556967396 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= 2.22D-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. 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) = -309.826847875 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -- -19.13804 -10.23161 -10.18656 -10.18651 -10.18214 Alpha occ. eigenvalues -- -10.18156 -10.18093 -1.00905 -0.80682 -0.76443 Alpha occ. eigenvalues -- -0.70318 -0.64174 -0.58014 -0.52840 -0.50149 Alpha occ. eigenvalues -- -0.47511 -0.44757 -0.41914 -0.40952 -0.40038 Alpha occ. eigenvalues -- -0.38018 -0.35545 -0.34566 -0.32587 -0.29664 Alpha occ. eigenvalues -- -0.26470 -0.21575 Alpha virt. eigenvalues -- -0.01892 0.07325 0.09417 0.11544 0.11963 Alpha virt. eigenvalues -- 0.13493 0.15012 0.15431 0.17401 0.17787 Alpha virt. eigenvalues -- 0.19717 0.21185 0.22278 0.25755 0.28336 Alpha virt. eigenvalues -- 0.36345 0.36916 0.46635 0.48792 0.51790 Alpha virt. eigenvalues -- 0.53204 0.54367 0.57720 0.58793 0.59432 Alpha virt. eigenvalues -- 0.62203 0.64920 0.66462 0.67522 0.71584 Alpha virt. eigenvalues -- 0.72533 0.74493 0.76951 0.77626 0.81730 Alpha virt. eigenvalues -- 0.83758 0.86144 0.87543 0.88621 0.89423 Alpha virt. eigenvalues -- 0.90760 0.92323 0.93105 0.95541 0.97874 Alpha virt. eigenvalues -- 0.99050 0.99963 1.03411 1.10116 1.16012 Alpha virt. eigenvalues -- 1.18801 1.24521 1.25024 1.31337 1.37951 Alpha virt. eigenvalues -- 1.43336 1.44043 1.50974 1.58161 1.62181 Alpha virt. eigenvalues -- 1.63633 1.66471 1.76135 1.78799 1.80370 Alpha virt. eigenvalues -- 1.85166 1.89426 1.92934 1.96614 1.97960 Alpha virt. eigenvalues -- 2.04169 2.08056 2.10876 2.15913 2.17202 Alpha virt. eigenvalues -- 2.24056 2.27168 2.31763 2.35893 2.36223 Alpha virt. eigenvalues -- 2.39222 2.45857 2.47247 2.51947 2.54226 Alpha virt. eigenvalues -- 2.71081 2.72234 2.77783 2.86811 2.94610 Alpha virt. eigenvalues -- 3.12831 3.71284 4.09509 4.15128 4.20447 Alpha virt. eigenvalues -- 4.32605 4.40001 4.51840 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13804 -10.23161 -10.18656 -10.18651 -10.18214 1 1 C 1S -0.00000 -0.00002 0.00781 0.02475 -0.02520 2 2S -0.00000 -0.00005 0.00022 0.00111 -0.00134 3 2PX 0.00000 -0.00000 0.00007 0.00025 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0.00038 108 9 H 1S 0.00000 -0.00002 0.00000 -0.00003 -0.00026 109 2S -0.00006 0.00058 0.00011 -0.00090 -0.00737 110 10 H 1S 0.00000 -0.00003 0.00000 -0.00026 0.00000 111 2S -0.00003 0.00010 0.00016 -0.00753 0.00012 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2S -0.00000 0.00004 0.00009 -0.00001 0.00032 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 117 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 118 14 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 119 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 97 98 99 100 96 3S 0.78072 97 3PX 0.00000 0.17019 98 3PY 0.00000 0.00000 0.30126 99 3PZ 0.00000 0.00000 0.00000 0.42664 100 4XX 0.00105 0.00000 0.00000 0.00000 0.00344 101 4YY -0.01192 0.00000 0.00000 0.00000 -0.00007 102 4ZZ -0.00997 0.00000 0.00000 0.00000 -0.00009 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S -0.00258 0.09878 0.00154 0.00211 0.01334 107 2S -0.06968 0.05049 0.00064 0.00097 0.00621 108 9 H 1S -0.00006 0.00012 -0.00052 -0.00680 -0.00001 109 2S 0.00748 0.00048 -0.00206 -0.03186 -0.00026 110 10 H 1S -0.00014 0.00019 -0.00677 0.00012 -0.00001 111 2S 0.00613 0.00099 -0.03086 0.00060 -0.00025 112 11 H 1S -0.00010 -0.00010 -0.00000 -0.00005 0.00000 113 2S 0.00020 0.00093 -0.00004 0.00191 -0.00006 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 115 2S 0.00001 0.00005 -0.00003 -0.00001 -0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 119 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 15 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 16 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 123 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 125 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 101 102 103 104 105 101 4YY 0.00248 102 4ZZ -0.00000 0.00127 103 4XY 0.00000 -0.00000 0.00138 104 4XZ -0.00000 0.00000 -0.00000 0.00099 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00114 106 8 H 1S -0.00019 -0.00028 0.00056 0.00064 0.00001 107 2S -0.00011 0.00021 0.00006 0.00007 0.00000 108 9 H 1S -0.00000 0.00002 -0.00000 0.00001 0.00003 109 2S -0.00022 -0.00015 -0.00000 0.00004 -0.00010 110 10 H 1S 0.00004 -0.00000 0.00002 -0.00000 -0.00000 111 2S -0.00040 0.00001 0.00008 -0.00000 -0.00000 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2S -0.00001 0.00002 -0.00000 -0.00003 -0.00000 114 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.19948 107 2S 0.06821 0.07072 108 9 H 1S -0.00003 -0.00064 0.22065 109 2S -0.00141 -0.00358 0.12486 0.19395 110 10 H 1S -0.00001 -0.00011 -0.00064 -0.01066 0.22093 111 2S -0.00046 -0.00158 -0.01004 -0.03457 0.12177 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00035 0.00000 113 2S -0.00001 -0.00016 -0.00039 -0.00195 0.00037 114 12 H 1S -0.00000 -0.00000 0.00000 0.00003 -0.00000 115 2S -0.00000 -0.00001 0.00001 0.00018 0.00071 116 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 -0.00000 0.00000 0.00001 -0.00000 118 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 119 2S 0.00000 0.00000 0.00000 0.00001 0.00000 120 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 121 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 124 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 111 112 113 114 115 111 2S 0.18534 112 11 H 1S 0.00038 0.21592 113 2S 0.00495 0.11030 0.15745 114 12 H 1S 0.00073 0.00000 0.00047 0.21779 115 2S 0.00676 0.00048 0.00572 0.11617 0.16651 116 13 H 1S -0.00000 0.00000 0.00000 -0.00001 -0.00070 117 2S -0.00001 0.00000 0.00007 -0.00069 -0.00277 118 14 H 1S -0.00000 -0.00000 0.00026 0.00000 0.00000 119 2S 0.00000 0.00025 0.00255 0.00000 0.00008 120 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 121 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 122 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00000 -0.00000 0.00001 0.00000 0.00001 124 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 125 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 117 118 119 120 116 13 H 1S 0.21760 117 2S 0.11704 0.16880 118 14 H 1S 0.00000 0.00050 0.21667 119 2S 0.00050 0.00593 0.11203 0.15687 120 15 H 1S 0.00000 0.00000 -0.00000 -0.00019 0.21122 121 2S 0.00002 0.00008 -0.00021 -0.00049 0.10857 122 16 H 1S 0.00000 0.00000 -0.00000 -0.00012 -0.00041 123 2S 0.00002 0.00016 -0.00026 0.00007 -0.00708 124 17 H 1S -0.00000 0.00062 0.00000 0.00029 -0.00041 125 2S 0.00070 0.00601 0.00038 0.00387 -0.00589 121 122 123 124 125 121 2S 0.14599 122 16 H 1S -0.00709 0.21127 123 2S -0.02251 0.10825 0.14508 124 17 H 1S -0.00609 -0.00041 -0.00612 0.21173 125 2S -0.01605 -0.00582 -0.01562 0.10544 0.13649 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67775 3 2PX 0.69825 4 2PY 0.72331 5 2PZ 0.71335 6 3S 0.64048 7 3PX 0.29327 8 3PY 0.36664 9 3PZ 0.35643 10 4XX -0.00162 11 4YY 0.00452 12 4ZZ 0.00417 13 4XY 0.00780 14 4XZ 0.00641 15 4YZ 0.00755 16 2 C 1S 1.99184 17 2S 0.71030 18 2PX 0.72767 19 2PY 0.76137 20 2PZ 0.55633 21 3S 0.51754 22 3PX 0.18760 23 3PY 0.21154 24 3PZ 0.40766 25 4XX 0.00234 26 4YY 0.00801 27 4ZZ -0.02437 28 4XY 0.01389 29 4XZ 0.00448 30 4YZ 0.00393 31 3 C 1S 1.99182 32 2S 0.70905 33 2PX 0.73232 34 2PY 0.75581 35 2PZ 0.57912 36 3S 0.50476 37 3PX 0.21464 38 3PY 0.19265 39 3PZ 0.44200 40 4XX 0.00353 41 4YY 0.00781 42 4ZZ -0.02438 43 4XY 0.01367 44 4XZ 0.00463 45 4YZ 0.00348 46 4 C 1S 1.99183 47 2S 0.71158 48 2PX 0.74561 49 2PY 0.71073 50 2PZ 0.60455 51 3S 0.50863 52 3PX 0.20646 53 3PY 0.26432 54 3PZ 0.37766 55 4XX 0.00352 56 4YY 0.00174 57 4ZZ -0.01803 58 4XY 0.00965 59 4XZ 0.00773 60 4YZ 0.00484 61 5 C 1S 1.99184 62 2S 0.71155 63 2PX 0.73689 64 2PY 0.70513 65 2PZ 0.61798 66 3S 0.51120 67 3PX 0.18354 68 3PY 0.24337 69 3PZ 0.37293 70 4XX 0.00267 71 4YY 0.00160 72 4ZZ -0.01668 73 4XY 0.00813 74 4XZ 0.00657 75 4YZ 0.00562 76 6 C 1S 1.99197 77 2S 0.69170 78 2PX 0.70249 79 2PY 0.63904 80 2PZ 0.70729 81 3S 0.53108 82 3PX 0.27888 83 3PY 0.21432 84 3PZ 0.27734 85 4XX -0.00007 86 4YY 0.00904 87 4ZZ 0.00622 88 4XY 0.01132 89 4XZ 0.00990 90 4YZ 0.01471 91 7 O 1S 1.99251 92 2S 0.90106 93 2PX 0.84905 94 2PY 0.96312 95 2PZ 1.10257 96 3S 0.98886 97 3PX 0.47137 98 3PY 0.59562 99 3PZ 0.72278 100 4XX 0.02842 101 4YY -0.00173 102 4ZZ -0.01127 103 4XY 0.00303 104 4XZ 0.00210 105 4YZ 0.00523 106 8 H 1S 0.48178 107 2S 0.12971 108 9 H 1S 0.53600 109 2S 0.33914 110 10 H 1S 0.53760 111 2S 0.33743 112 11 H 1S 0.53090 113 2S 0.33523 114 12 H 1S 0.53334 115 2S 0.34453 116 13 H 1S 0.53327 117 2S 0.34839 118 14 H 1S 0.53212 119 2S 0.33619 120 15 H 1S 0.52307 121 2S 0.32002 122 16 H 1S 0.52336 123 2S 0.31897 124 17 H 1S 0.52614 125 2S 0.32057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101209 0.365963 -0.021833 0.005454 0.000217 -0.000001 2 C 0.365963 4.858926 0.684192 -0.035424 -0.015134 0.000185 3 C -0.021833 0.684192 4.843279 0.405080 -0.036149 0.005038 4 C 0.005454 -0.035424 0.405080 4.860843 0.655803 -0.011629 5 C 0.000217 -0.015134 -0.036149 0.655803 4.910497 0.379455 6 C -0.000001 0.000185 0.005038 -0.011629 0.379455 4.852929 7 O -0.000000 -0.000003 -0.000050 0.000166 -0.046465 0.227323 8 H 0.000000 0.000000 0.000004 -0.000078 0.006130 -0.017922 9 H 0.000000 0.000016 -0.000306 -0.001523 -0.034091 0.352559 10 H 0.000000 -0.000003 0.000323 -0.001856 -0.052534 0.361173 11 H -0.000093 0.004682 -0.010185 -0.042970 0.356648 -0.051695 12 H -0.000166 0.004932 -0.042966 0.352940 -0.052597 -0.011925 13 H -0.011195 -0.053614 0.354515 -0.043761 0.004945 -0.000167 14 H -0.056306 0.362730 -0.042553 -0.012069 0.005585 -0.000084 15 H 0.365688 -0.029582 -0.000912 -0.000097 -0.000005 -0.000000 16 H 0.367615 -0.031372 -0.001399 -0.000169 0.000012 0.000000 17 H 0.373592 -0.036381 -0.005172 0.000111 0.000010 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000093 -0.000166 2 C -0.000003 0.000000 0.000016 -0.000003 0.004682 0.004932 3 C -0.000050 0.000004 -0.000306 0.000323 -0.010185 -0.042966 4 C 0.000166 -0.000078 -0.001523 -0.001856 -0.042970 0.352940 5 C -0.046465 0.006130 -0.034091 -0.052534 0.356648 -0.052597 6 C 0.227323 -0.017922 0.352559 0.361173 -0.051695 -0.011925 7 O 8.283395 0.224733 -0.041817 -0.037703 0.003103 0.000026 8 H 0.224733 0.406612 -0.005663 -0.002159 -0.000159 -0.000009 9 H -0.041817 -0.005663 0.664321 -0.055905 -0.002687 0.000218 10 H -0.037703 -0.002159 -0.055905 0.649803 0.005701 0.008194 11 H 0.003103 -0.000159 -0.002687 0.005701 0.593965 0.006679 12 H 0.000026 -0.000009 0.000218 0.008194 0.006679 0.616634 13 H 0.000000 -0.000000 0.000008 -0.000005 0.000079 -0.004178 14 H -0.000003 0.000000 0.000007 0.000000 0.003058 0.000085 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000006 17 H -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000005 13 14 15 16 17 1 C -0.011195 -0.056306 0.365688 0.367615 0.373592 2 C -0.053614 0.362730 -0.029582 -0.031372 -0.036381 3 C 0.354515 -0.042553 -0.000912 -0.001399 -0.005172 4 C -0.043761 -0.012069 -0.000097 -0.000169 0.000111 5 C 0.004945 0.005585 -0.000005 0.000012 0.000010 6 C -0.000167 -0.000084 -0.000000 0.000000 0.000000 7 O 0.000000 -0.000003 0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 9 H 0.000008 0.000007 -0.000000 0.000000 0.000000 10 H -0.000005 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000079 0.003058 -0.000004 0.000006 0.000002 12 H -0.004178 0.000085 0.000000 0.000006 -0.000005 13 H 0.620482 0.006935 0.000100 0.000185 0.007326 14 H 0.006935 0.597595 -0.000891 -0.000319 0.004535 15 H 0.000100 -0.000891 0.574340 -0.037100 -0.028444 16 H 0.000185 -0.000319 -0.037100 0.572840 -0.027973 17 H 0.007326 0.004535 -0.028444 -0.027973 0.559104 Mulliken charges: 1 1 C -0.490145 2 C -0.080115 3 C -0.130905 4 C -0.130823 5 C -0.082326 6 C -0.085241 7 O -0.612704 8 H 0.388512 9 H 0.124865 10 H 0.124972 11 H 0.133870 12 H 0.122132 13 H 0.118344 14 H 0.131694 15 H 0.156907 16 H 0.157667 17 H 0.153294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022277 2 C 0.051580 3 C -0.012561 4 C -0.008691 5 C 0.051544 6 C 0.164596 7 O -0.224192 Electronic spatial extent (au): = 1348.5398 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4420 Y= 0.8908 Z= 0.7722 Tot= 1.2590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1602 YY= -42.5594 ZZ= -45.3309 XY= -2.6762 XZ= -1.9522 YZ= -1.7291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8567 YY= -2.5426 ZZ= -5.3141 XY= -2.6762 XZ= -1.9522 YZ= -1.7291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.7760 YYY= -0.7809 ZZZ= -0.2195 XYY= 0.8492 XXY= -1.1702 XXZ= 3.7574 XZZ= -4.8807 YZZ= -2.2417 YYZ= -1.3124 XYZ= 1.8631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.7234 YYYY= -182.5539 ZZZZ= -75.8853 XXXY= 28.5147 XXXZ= -0.3644 YYYX= 8.9294 YYYZ= -2.3340 ZZZX= 2.8171 ZZZY= -0.0492 XXYY= -277.0527 XXZZ= -265.8822 YYZZ= -43.4060 XXYZ= -2.8698 YYXZ= 1.0400 ZZXY= -0.3739 N-N= 2.719556967396D+02 E-N=-1.264030603762D+03 KE= 3.068656602599D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.138040 29.029506 2 O -10.231613 15.887072 3 O -10.186556 15.879085 4 O -10.186510 15.879975 5 O -10.182137 15.881905 6 O -10.181559 15.882172 7 O -10.180929 15.881191 8 O -1.009051 2.496047 9 O -0.806820 1.514668 10 O -0.764433 1.527524 11 O -0.703183 1.509669 12 O -0.641741 1.636643 13 O -0.580137 1.314843 14 O -0.528404 1.212272 15 O -0.501487 1.592666 16 O -0.475111 1.134924 17 O -0.447571 1.202984 18 O -0.419138 1.275302 19 O -0.409517 0.958834 20 O -0.400376 1.461730 21 O -0.380179 1.194434 22 O -0.355447 1.606467 23 O -0.345660 1.272023 24 O -0.325870 1.734797 25 O -0.296640 1.130376 26 O -0.264699 2.117546 27 O -0.215755 1.218175 28 V -0.018921 1.315728 29 V 0.073245 1.329454 30 V 0.094172 1.160089 31 V 0.115437 1.050178 32 V 0.119627 0.983502 33 V 0.134932 1.179978 34 V 0.150124 1.121444 35 V 0.154308 1.029017 36 V 0.174011 0.924352 37 V 0.177868 1.026096 38 V 0.197173 1.136273 39 V 0.211853 1.358682 40 V 0.222783 1.833494 41 V 0.257547 1.966061 42 V 0.283358 1.585970 43 V 0.363453 1.401653 44 V 0.369159 1.520361 45 V 0.466351 1.552173 46 V 0.487923 1.653585 47 V 0.517903 1.876183 48 V 0.532044 2.090083 49 V 0.543674 2.037679 50 V 0.577199 2.148662 51 V 0.587932 2.072708 52 V 0.594323 2.026465 53 V 0.622029 2.201332 54 V 0.649198 2.186371 55 V 0.664617 2.179483 56 V 0.675224 2.275568 57 V 0.715839 2.093377 58 V 0.725335 2.054885 59 V 0.744930 2.368884 60 V 0.769512 2.449126 61 V 0.776263 2.470181 62 V 0.817302 2.770541 63 V 0.837580 2.810900 64 V 0.861445 2.646935 65 V 0.875432 2.552569 66 V 0.886207 2.632781 67 V 0.894232 2.686394 68 V 0.907600 2.533913 69 V 0.923228 2.704543 70 V 0.931053 2.657335 71 V 0.955407 2.699224 72 V 0.978739 2.680249 73 V 0.990501 2.903594 74 V 0.999633 2.112364 75 V 1.034111 3.030563 76 V 1.101155 2.447664 77 V 1.160125 2.470985 78 V 1.188005 2.483405 79 V 1.245210 2.314541 80 V 1.250243 2.395885 81 V 1.313371 2.545299 82 V 1.379507 2.468649 83 V 1.433356 2.584175 84 V 1.440427 2.619265 85 V 1.509738 2.620815 86 V 1.581611 2.765113 87 V 1.621809 2.791320 88 V 1.636329 2.779057 89 V 1.664713 2.837989 90 V 1.761350 2.912194 91 V 1.787989 2.992872 92 V 1.803701 3.108197 93 V 1.851660 3.103400 94 V 1.894258 3.179209 95 V 1.929336 3.309347 96 V 1.966139 3.212513 97 V 1.979596 3.238633 98 V 2.041691 3.587485 99 V 2.080561 3.438648 100 V 2.108760 3.456758 101 V 2.159128 3.570913 102 V 2.172017 3.516656 103 V 2.240564 3.711392 104 V 2.271678 3.623158 105 V 2.317629 3.736187 106 V 2.358934 3.671583 107 V 2.362226 3.680272 108 V 2.392216 3.708188 109 V 2.458567 3.859040 110 V 2.472473 3.838635 111 V 2.519469 3.923649 112 V 2.542262 3.875672 113 V 2.710810 4.484250 114 V 2.722337 4.369064 115 V 2.777833 4.559627 116 V 2.868109 4.571928 117 V 2.946097 4.858177 118 V 3.128307 4.976352 119 V 3.712840 10.237086 120 V 4.095088 10.160880 121 V 4.151284 10.220799 122 V 4.204472 10.229703 123 V 4.326051 10.155104 124 V 4.400009 10.158473 125 V 4.518400 10.089357 Total kinetic energy from orbitals= 3.068656602599D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556238/Gau-2710.EIn" output file "/scratch/webmo-13362/556238/Gau-2710.EOu" message file "/scratch/webmo-13362/556238/Gau-2710.EMs" fchk file "/scratch/webmo-13362/556238/Gau-2710.EFC" mat. el file "/scratch/webmo-13362/556238/Gau-2710.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556238/Gau-2710.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 48 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 48 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 48 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 117 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 117 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 117 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 144 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 32 to matrix element file. Write BOND TYPES from file 0 offset 0 length 32 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 7875 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 7875 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 7875 length 7875 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 7875 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 15625 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 23625 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 125 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 15625 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 7875 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 7875 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 7875 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 7875 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H10O hexa-2,4-dien-1-ol gauche NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18153 2 C 1 s Val( 2s) 1.11138 -0.18428 3 C 1 s Ryd( 3s) 0.00029 1.31448 4 C 1 s Ryd( 4s) 0.00001 4.18336 5 C 1 px Val( 2p) 1.09785 -0.05298 6 C 1 px Ryd( 3p) 0.00067 0.53831 7 C 1 py Val( 2p) 1.24963 -0.08235 8 C 1 py Ryd( 3p) 0.00260 0.66818 9 C 1 pz Val( 2p) 1.23929 -0.08379 10 C 1 pz Ryd( 3p) 0.00015 0.62805 11 C 1 dxy Ryd( 3d) 0.00072 2.04464 12 C 1 dxz Ryd( 3d) 0.00063 1.89401 13 C 1 dyz Ryd( 3d) 0.00112 2.05000 14 C 1 dx2y2 Ryd( 3d) 0.00080 2.16495 15 C 1 dz2 Ryd( 3d) 0.00091 2.09960 16 C 2 s Cor( 1s) 2.00000 -10.18644 17 C 2 s Val( 2s) 0.97620 -0.09856 18 C 2 s Ryd( 3s) 0.00092 1.08295 19 C 2 s Ryd( 4s) 0.00005 4.14308 20 C 2 px Val( 2p) 1.06067 -0.00338 21 C 2 px Ryd( 3p) 0.00318 0.89166 22 C 2 py Val( 2p) 1.16156 -0.00996 23 C 2 py Ryd( 3p) 0.00302 0.82696 24 C 2 pz Val( 2p) 0.97190 -0.09262 25 C 2 pz Ryd( 3p) 0.00186 0.62686 26 C 2 dxy Ryd( 3d) 0.00120 2.35439 27 C 2 dxz Ryd( 3d) 0.00034 1.89326 28 C 2 dyz Ryd( 3d) 0.00058 1.87631 29 C 2 dx2y2 Ryd( 3d) 0.00076 2.34159 30 C 2 dz2 Ryd( 3d) 0.00074 2.18558 31 C 3 s Cor( 1s) 2.00000 -10.18215 32 C 3 s Val( 2s) 0.96888 -0.08513 33 C 3 s Ryd( 3s) 0.00090 1.17460 34 C 3 s Ryd( 4s) 0.00004 4.04832 35 C 3 px Val( 2p) 1.07997 0.00107 36 C 3 px Ryd( 3p) 0.00375 0.84770 37 C 3 py Val( 2p) 1.16998 -0.01859 38 C 3 py Ryd( 3p) 0.00444 0.93309 39 C 3 pz Val( 2p) 1.02909 -0.09250 40 C 3 pz Ryd( 3p) 0.00158 0.63565 41 C 3 dxy Ryd( 3d) 0.00110 2.39167 42 C 3 dxz Ryd( 3d) 0.00039 1.91612 43 C 3 dyz Ryd( 3d) 0.00051 1.87891 44 C 3 dx2y2 Ryd( 3d) 0.00081 2.36167 45 C 3 dz2 Ryd( 3d) 0.00074 2.21692 46 C 4 s Cor( 1s) 2.00000 -10.18649 47 C 4 s Val( 2s) 0.97018 -0.08734 48 C 4 s Ryd( 3s) 0.00087 1.18419 49 C 4 s Ryd( 4s) 0.00004 4.03688 50 C 4 px Val( 2p) 1.06843 0.00910 51 C 4 px Ryd( 3p) 0.00340 0.79284 52 C 4 py Val( 2p) 1.14569 -0.04447 53 C 4 py Ryd( 3p) 0.00509 0.93353 54 C 4 pz Val( 2p) 1.03965 -0.07820 55 C 4 pz Ryd( 3p) 0.00116 0.69744 56 C 4 dxy Ryd( 3d) 0.00077 2.28529 57 C 4 dxz Ryd( 3d) 0.00074 2.04999 58 C 4 dyz Ryd( 3d) 0.00071 2.07740 59 C 4 dx2y2 Ryd( 3d) 0.00084 2.30768 60 C 4 dz2 Ryd( 3d) 0.00056 2.04464 61 C 5 s Cor( 1s) 2.00000 -10.18093 62 C 5 s Val( 2s) 0.98260 -0.09859 63 C 5 s Ryd( 3s) 0.00129 1.03170 64 C 5 s Ryd( 4s) 0.00006 4.21364 65 C 5 px Val( 2p) 1.04756 0.00162 66 C 5 px Ryd( 3p) 0.00343 0.81537 67 C 5 py Val( 2p) 1.13167 -0.03698 68 C 5 py Ryd( 3p) 0.00364 0.87687 69 C 5 pz Val( 2p) 1.04547 -0.07432 70 C 5 pz Ryd( 3p) 0.00242 0.70885 71 C 5 dxy Ryd( 3d) 0.00073 2.25021 72 C 5 dxz Ryd( 3d) 0.00055 2.03958 73 C 5 dyz Ryd( 3d) 0.00088 2.10671 74 C 5 dx2y2 Ryd( 3d) 0.00090 2.27044 75 C 5 dz2 Ryd( 3d) 0.00055 2.01875 76 C 6 s Cor( 1s) 1.99999 -10.23158 77 C 6 s Val( 2s) 1.03008 -0.17470 78 C 6 s Ryd( 3s) 0.00249 1.24678 79 C 6 s Ryd( 4s) 0.00006 4.26162 80 C 6 px Val( 2p) 1.01495 -0.05386 81 C 6 px Ryd( 3p) 0.00095 0.57427 82 C 6 py Val( 2p) 0.93175 -0.05188 83 C 6 py Ryd( 3p) 0.00357 0.67178 84 C 6 pz Val( 2p) 1.12852 -0.07461 85 C 6 pz Ryd( 3p) 0.00195 0.73492 86 C 6 dxy Ryd( 3d) 0.00100 2.06710 87 C 6 dxz Ryd( 3d) 0.00106 1.98354 88 C 6 dyz Ryd( 3d) 0.00164 2.13715 89 C 6 dx2y2 Ryd( 3d) 0.00173 2.25512 90 C 6 dz2 Ryd( 3d) 0.00160 2.10436 91 O 7 s Cor( 1s) 2.00000 -19.13800 92 O 7 s Val( 2s) 1.70063 -0.71933 93 O 7 s Ryd( 3s) 0.00155 1.54201 94 O 7 s Ryd( 4s) 0.00003 3.63763 95 O 7 px Val( 2p) 1.49174 -0.25749 96 O 7 px Ryd( 3p) 0.00168 1.22445 97 O 7 py Val( 2p) 1.66801 -0.27092 98 O 7 py Ryd( 3p) 0.00126 1.05546 99 O 7 pz Val( 2p) 1.87647 -0.27753 100 O 7 pz Ryd( 3p) 0.00175 1.04404 101 O 7 dxy Ryd( 3d) 0.00145 2.04689 102 O 7 dxz Ryd( 3d) 0.00095 1.89197 103 O 7 dyz Ryd( 3d) 0.00192 2.10451 104 O 7 dx2y2 Ryd( 3d) 0.00231 2.28394 105 O 7 dz2 Ryd( 3d) 0.00176 2.06492 106 H 8 s Val( 1s) 0.52883 0.14844 107 H 8 s Ryd( 2s) 0.00177 0.64873 108 H 9 s Val( 1s) 0.79561 0.07602 109 H 9 s Ryd( 2s) 0.00207 0.64557 110 H 10 s Val( 1s) 0.80099 0.08260 111 H 10 s Ryd( 2s) 0.00204 0.65985 112 H 11 s Val( 1s) 0.77270 0.11107 113 H 11 s Ryd( 2s) 0.00157 0.64908 114 H 12 s Val( 1s) 0.77328 0.10174 115 H 12 s Ryd( 2s) 0.00135 0.62445 116 H 13 s Val( 1s) 0.77390 0.10341 117 H 13 s Ryd( 2s) 0.00130 0.62309 118 H 14 s Val( 1s) 0.77686 0.10779 119 H 14 s Ryd( 2s) 0.00125 0.65128 120 H 15 s Val( 1s) 0.75696 0.09608 121 H 15 s Ryd( 2s) 0.00107 0.65957 122 H 16 s Val( 1s) 0.75729 0.09744 123 H 16 s Ryd( 2s) 0.00109 0.65938 124 H 17 s Val( 1s) 0.76507 0.10053 125 H 17 s Ryd( 2s) 0.00099 0.67002 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70606 1.99999 4.69816 0.00791 6.70606 C 2 -0.18299 2.00000 4.17034 0.01266 6.18299 C 3 -0.26218 2.00000 4.24793 0.01426 6.26218 C 4 -0.23814 2.00000 4.22395 0.01420 6.23814 C 5 -0.22176 2.00000 4.20730 0.01446 6.22176 C 6 -0.12135 1.99999 4.10531 0.01605 6.12135 O 7 -0.75154 2.00000 6.73686 0.01468 8.75154 H 8 0.46940 0.00000 0.52883 0.00177 0.53060 H 9 0.20233 0.00000 0.79561 0.00207 0.79767 H 10 0.19697 0.00000 0.80099 0.00204 0.80303 H 11 0.22573 0.00000 0.77270 0.00157 0.77427 H 12 0.22537 0.00000 0.77328 0.00135 0.77463 H 13 0.22480 0.00000 0.77390 0.00130 0.77520 H 14 0.22189 0.00000 0.77686 0.00125 0.77811 H 15 0.24197 0.00000 0.75696 0.00107 0.75803 H 16 0.24163 0.00000 0.75729 0.00109 0.75837 H 17 0.23393 0.00000 0.76507 0.00099 0.76607 ==================================================================== * Total * 0.00000 13.99997 39.89133 0.10870 54.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 39.89133 ( 99.7283% of 40) Natural Minimal Basis 53.89130 ( 99.7987% of 54) Natural Rydberg Basis 0.10870 ( 0.2013% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.98)2p( 3.19)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.28)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 6 [core]2s( 1.03)2p( 3.08)3p( 0.01)3d( 0.01) O 7 [core]2s( 1.70)2p( 5.04)3d( 0.01) H 8 1s( 0.53) H 9 1s( 0.80) H 10 1s( 0.80) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.78) H 15 1s( 0.76) H 16 1s( 0.76) H 17 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 53.51674 0.48326 7 18 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 39.51677 ( 98.792% of 40) ================== ============================= Total Lewis 53.51674 ( 99.105% of 54) ----------------------------------------------------- Valence non-Lewis 0.41642 ( 0.771% of 54) Rydberg non-Lewis 0.06683 ( 0.124% of 54) ================== ============================= Total non-Lewis 0.48326 ( 0.895% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98503) LP ( 1) O 7 s( 51.10%)p 0.96( 48.83%)d 0.00( 0.07%) 0.0000 0.7147 0.0134 0.0004 0.3006 -0.0059 -0.4764 0.0018 -0.4135 0.0030 0.0162 0.0112 -0.0134 0.0094 -0.0021 9. (1.96257) LP ( 2) O 7 s( 0.62%)p99.99( 99.28%)d 0.17( 0.10%) 0.0000 0.0786 0.0019 -0.0001 0.0871 -0.0015 -0.5463 0.0067 0.8286 -0.0113 0.0111 -0.0120 0.0116 0.0119 0.0223 10. (1.98791) BD ( 1) C 1- C 2 ( 50.37%) 0.7097* C 1 s( 29.02%)p 2.44( 70.92%)d 0.00( 0.06%) 0.0000 0.5386 -0.0134 -0.0001 -0.8381 -0.0113 0.0706 -0.0056 -0.0397 -0.0010 -0.0031 0.0018 -0.0002 0.0206 -0.0118 ( 49.63%) 0.7045* C 2 s( 33.11%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 0.5754 -0.0065 0.0005 0.8143 0.0067 -0.0608 -0.0175 0.0364 0.0017 -0.0016 0.0022 -0.0003 0.0181 -0.0145 11. (1.97845) BD ( 1) C 1- H 15 ( 62.06%) 0.7878* C 1 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 0.4837 0.0039 0.0001 0.2408 0.0095 -0.4134 0.0059 0.7323 -0.0030 -0.0061 0.0097 -0.0208 -0.0040 0.0157 ( 37.94%) 0.6160* H 15 s(100.00%) 1.0000 0.0017 12. (1.97991) BD ( 1) C 1- H 16 ( 62.07%) 0.7879* C 1 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.08%) 0.0000 0.4845 0.0039 0.0001 0.3044 0.0090 -0.4589 0.0063 -0.6790 0.0037 -0.0089 -0.0118 0.0213 -0.0045 0.0116 ( 37.93%) 0.6159* H 16 s(100.00%) 1.0000 0.0017 13. (1.99086) BD ( 1) C 1- H 17 ( 61.78%) 0.7860* C 1 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 0.4911 0.0039 0.0000 0.3814 0.0106 0.7825 -0.0108 -0.0078 0.0008 0.0184 0.0000 -0.0004 -0.0157 -0.0149 ( 38.22%) 0.6182* H 17 s(100.00%) 1.0000 0.0012 14. (1.98529) BD ( 1) C 2- C 3 ( 49.67%) 0.7048* C 2 s( 38.55%)p 1.59( 61.38%)d 0.00( 0.07%) 0.0000 0.6207 -0.0145 -0.0015 -0.3906 -0.0145 0.6757 0.0191 0.0634 -0.0044 -0.0183 -0.0003 0.0007 -0.0111 -0.0151 ( 50.33%) 0.7094* C 3 s( 38.46%)p 1.60( 61.47%)d 0.00( 0.06%) 0.0000 0.6200 -0.0162 0.0000 0.3804 0.0215 -0.6720 -0.0173 0.1330 -0.0030 -0.0169 0.0018 -0.0042 -0.0113 -0.0145 15. (1.91883) BD ( 2) C 2- C 3 ( 48.42%) 0.6958* C 2 s( 0.35%)p99.99( 99.58%)d 0.21( 0.07%) 0.0000 0.0591 -0.0038 0.0003 0.0060 -0.0060 0.0425 0.0029 -0.9967 0.0228 -0.0005 0.0120 -0.0240 -0.0008 0.0003 ( 51.58%) 0.7182* C 3 s( 0.33%)p99.99( 99.61%)d 0.16( 0.05%) 0.0000 0.0576 -0.0025 0.0003 0.0644 -0.0012 -0.1064 -0.0026 -0.9900 0.0217 -0.0018 -0.0084 0.0216 -0.0011 -0.0024 16. (1.97883) BD ( 1) C 2- H 14 ( 61.27%) 0.7828* C 2 s( 27.98%)p 2.57( 71.94%)d 0.00( 0.09%) 0.0000 0.5286 0.0185 0.0009 -0.4279 0.0098 -0.7322 0.0050 -0.0026 -0.0018 0.0213 0.0002 0.0004 -0.0111 -0.0170 ( 38.73%) 0.6223* H 14 s(100.00%) 1.0000 0.0028 17. (1.97968) BD ( 1) C 3- C 4 ( 49.90%) 0.7064* C 3 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 0.5812 -0.0048 -0.0002 -0.8094 -0.0058 0.0722 0.0237 -0.0267 -0.0043 -0.0030 0.0016 -0.0001 0.0187 -0.0153 ( 50.10%) 0.7078* C 4 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 0.5828 -0.0049 -0.0002 0.8052 0.0099 -0.0970 0.0207 0.0372 -0.0080 -0.0045 0.0020 -0.0036 0.0192 -0.0134 18. (1.97774) BD ( 1) C 3- H 13 ( 61.38%) 0.7835* C 3 s( 27.41%)p 2.64( 72.50%)d 0.00( 0.08%) 0.0000 0.5232 0.0187 0.0003 0.4410 -0.0091 0.7280 -0.0079 -0.0191 0.0025 0.0205 -0.0010 -0.0021 -0.0109 -0.0169 ( 38.62%) 0.6214* H 13 s(100.00%) 1.0000 0.0026 19. (1.98512) BD ( 1) C 4- C 5 ( 50.39%) 0.7098* C 4 s( 38.39%)p 1.60( 61.54%)d 0.00( 0.06%) 0.0000 0.6194 -0.0156 -0.0001 -0.5232 -0.0222 -0.5500 -0.0080 0.1963 0.0096 0.0181 -0.0093 -0.0112 -0.0002 -0.0102 ( 49.61%) 0.7044* C 5 s( 38.77%)p 1.58( 61.16%)d 0.00( 0.07%) 0.0000 0.6225 -0.0163 -0.0021 0.5254 0.0205 0.4397 0.0132 -0.3763 -0.0050 0.0174 -0.0122 -0.0132 0.0017 -0.0076 20. (1.91522) BD ( 2) C 4- C 5 ( 50.12%) 0.7080* C 4 s( 0.36%)p99.99( 99.58%)d 0.16( 0.06%) 0.0000 0.0603 -0.0009 -0.0002 -0.0343 0.0013 0.4227 -0.0133 0.9030 -0.0162 -0.0061 -0.0134 -0.0102 0.0079 0.0146 ( 49.88%) 0.7062* C 5 s( 0.35%)p99.99( 99.58%)d 0.20( 0.07%) 0.0000 0.0589 -0.0021 -0.0001 0.0770 0.0048 0.5395 -0.0092 0.8356 -0.0199 0.0088 0.0117 0.0104 -0.0100 -0.0162 21. (1.97758) BD ( 1) C 4- H 12 ( 61.41%) 0.7837* C 4 s( 27.26%)p 2.67( 72.66%)d 0.00( 0.08%) 0.0000 0.5218 0.0182 0.0004 -0.2741 0.0081 0.7126 -0.0098 -0.3788 0.0015 -0.0128 0.0062 -0.0194 -0.0137 -0.0087 ( 38.59%) 0.6212* H 12 s(100.00%) 1.0000 0.0027 22. (1.98320) BD ( 1) C 5- C 6 ( 50.01%) 0.7072* C 5 s( 32.42%)p 2.08( 67.52%)d 0.00( 0.06%) 0.0000 0.5693 -0.0068 0.0002 -0.8107 -0.0107 0.1244 -0.0141 -0.0456 0.0062 -0.0064 0.0029 -0.0040 0.0188 -0.0137 ( 49.99%) 0.7071* C 6 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 0.5427 -0.0107 -0.0021 0.8279 -0.0015 -0.1340 -0.0079 0.0353 0.0039 -0.0089 0.0011 -0.0019 0.0212 -0.0110 23. (1.97814) BD ( 1) C 5- H 11 ( 61.50%) 0.7842* C 5 s( 28.45%)p 2.51( 71.47%)d 0.00( 0.08%) 0.0000 0.5330 0.0185 0.0020 0.2435 -0.0066 -0.7061 0.0065 0.3960 -0.0031 -0.0111 0.0063 -0.0212 -0.0132 -0.0061 ( 38.50%) 0.6205* H 11 s(100.00%) 1.0000 0.0034 24. (1.99293) BD ( 1) C 6- O 7 ( 33.41%) 0.5781* C 6 s( 20.46%)p 3.88( 79.36%)d 0.01( 0.18%) 0.0000 0.4503 -0.0418 0.0037 -0.3925 -0.0146 -0.7010 -0.0317 -0.3826 -0.0233 0.0261 0.0133 0.0241 -0.0155 -0.0107 ( 66.59%) 0.8160* O 7 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.14%) 0.0000 0.5369 -0.0099 -0.0030 0.3206 0.0064 0.6869 0.0019 0.3683 0.0002 0.0076 0.0036 0.0298 -0.0185 -0.0100 25. (1.98171) BD ( 1) C 6- H 9 ( 60.71%) 0.7792* C 6 s( 24.72%)p 3.04( 75.18%)d 0.00( 0.10%) 0.0000 0.4969 0.0160 0.0002 -0.3461 0.0009 0.0795 0.0081 0.7909 -0.0111 -0.0036 -0.0170 0.0049 0.0044 0.0257 ( 39.29%) 0.6268* H 9 s(100.00%) 1.0000 0.0057 26. (1.98883) BD ( 1) C 6- H 10 ( 60.59%) 0.7784* C 6 s( 25.53%)p 2.91( 74.38%)d 0.00( 0.10%) 0.0000 0.5050 0.0148 0.0000 -0.1985 -0.0085 0.6928 -0.0116 -0.4734 0.0088 -0.0088 0.0031 -0.0241 -0.0166 -0.0042 ( 39.41%) 0.6278* H 10 s(100.00%) 1.0000 0.0059 27. (1.98893) BD ( 1) O 7- H 8 ( 73.63%) 0.8581* O 7 s( 19.45%)p 4.13( 80.35%)d 0.01( 0.20%) 0.0000 0.4405 -0.0204 0.0024 -0.8921 -0.0238 0.0330 -0.0207 0.0738 -0.0108 -0.0196 -0.0162 0.0076 0.0299 -0.0201 ( 26.37%) 0.5135* H 8 s(100.00%) 1.0000 -0.0035 ---------------- non-Lewis ---------------------------------------------------- 28. (0.00834) BD*( 1) C 1- C 2 ( 49.63%) 0.7045* C 1 s( 29.02%)p 2.44( 70.92%)d 0.00( 0.06%) 0.0000 -0.5386 0.0134 0.0001 0.8381 0.0113 -0.0706 0.0056 0.0397 0.0010 0.0031 -0.0018 0.0002 -0.0206 0.0118 ( 50.37%) -0.7097* C 2 s( 33.11%)p 2.02( 66.84%)d 0.00( 0.05%) 0.0000 -0.5754 0.0065 -0.0005 -0.8143 -0.0067 0.0608 0.0175 -0.0364 -0.0017 0.0016 -0.0022 0.0003 -0.0181 0.0145 29. (0.01005) BD*( 1) C 1- H 15 ( 37.94%) 0.6160* C 1 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.08%) 0.0000 -0.4837 -0.0039 -0.0001 -0.2408 -0.0095 0.4134 -0.0059 -0.7323 0.0030 0.0061 -0.0097 0.0208 0.0040 -0.0157 ( 62.06%) -0.7878* H 15 s(100.00%) -1.0000 -0.0017 30. (0.01025) BD*( 1) C 1- H 16 ( 37.93%) 0.6159* C 1 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.08%) 0.0000 -0.4845 -0.0039 -0.0001 -0.3044 -0.0090 0.4589 -0.0063 0.6790 -0.0037 0.0089 0.0118 -0.0213 0.0045 -0.0116 ( 62.07%) -0.7879* H 16 s(100.00%) -1.0000 -0.0017 31. (0.00690) BD*( 1) C 1- H 17 ( 38.22%) 0.6182* C 1 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 -0.4911 -0.0039 0.0000 -0.3814 -0.0106 -0.7825 0.0108 0.0078 -0.0008 -0.0184 0.0000 0.0004 0.0157 0.0149 ( 61.78%) -0.7860* H 17 s(100.00%) -1.0000 -0.0012 32. (0.01335) BD*( 1) C 2- C 3 ( 50.33%) 0.7094* C 2 s( 38.55%)p 1.59( 61.38%)d 0.00( 0.07%) 0.0000 0.6207 -0.0145 -0.0015 -0.3906 -0.0145 0.6757 0.0191 0.0634 -0.0044 -0.0183 -0.0003 0.0007 -0.0111 -0.0151 ( 49.67%) -0.7048* C 3 s( 38.46%)p 1.60( 61.47%)d 0.00( 0.06%) 0.0000 0.6200 -0.0162 0.0000 0.3804 0.0215 -0.6720 -0.0173 0.1330 -0.0030 -0.0169 0.0018 -0.0042 -0.0113 -0.0145 33. (0.08389) BD*( 2) C 2- C 3 ( 51.58%) 0.7182* C 2 s( 0.35%)p99.99( 99.58%)d 0.21( 0.07%) 0.0000 0.0591 -0.0038 0.0003 0.0060 -0.0060 0.0425 0.0029 -0.9967 0.0228 -0.0005 0.0120 -0.0240 -0.0008 0.0003 ( 48.42%) -0.6958* C 3 s( 0.33%)p99.99( 99.61%)d 0.16( 0.05%) 0.0000 0.0576 -0.0025 0.0003 0.0644 -0.0012 -0.1064 -0.0026 -0.9900 0.0217 -0.0018 -0.0084 0.0216 -0.0011 -0.0024 34. (0.01719) BD*( 1) C 2- H 14 ( 38.73%) 0.6223* C 2 s( 27.98%)p 2.57( 71.94%)d 0.00( 0.09%) 0.0000 -0.5286 -0.0185 -0.0009 0.4279 -0.0098 0.7322 -0.0050 0.0026 0.0018 -0.0213 -0.0002 -0.0004 0.0111 0.0170 ( 61.27%) -0.7828* H 14 s(100.00%) -1.0000 -0.0028 35. (0.01701) BD*( 1) C 3- C 4 ( 50.10%) 0.7078* C 3 s( 33.78%)p 1.96( 66.16%)d 0.00( 0.06%) 0.0000 -0.5812 0.0048 0.0002 0.8094 0.0058 -0.0722 -0.0237 0.0267 0.0043 0.0030 -0.0016 0.0001 -0.0187 0.0153 ( 49.90%) -0.7064* C 4 s( 33.97%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 -0.5828 0.0049 0.0002 -0.8052 -0.0099 0.0970 -0.0207 -0.0372 0.0080 0.0045 -0.0020 0.0036 -0.0192 0.0134 36. (0.01655) BD*( 1) C 3- H 13 ( 38.62%) 0.6214* C 3 s( 27.41%)p 2.64( 72.50%)d 0.00( 0.08%) 0.0000 -0.5232 -0.0187 -0.0003 -0.4410 0.0091 -0.7280 0.0079 0.0191 -0.0025 -0.0205 0.0010 0.0021 0.0109 0.0169 ( 61.38%) -0.7835* H 13 s(100.00%) -1.0000 -0.0026 37. (0.01312) BD*( 1) C 4- C 5 ( 49.61%) 0.7044* C 4 s( 38.39%)p 1.60( 61.54%)d 0.00( 0.06%) 0.0000 -0.6194 0.0156 0.0001 0.5232 0.0222 0.5500 0.0080 -0.1963 -0.0096 -0.0181 0.0093 0.0112 0.0002 0.0102 ( 50.39%) -0.7098* C 5 s( 38.77%)p 1.58( 61.16%)d 0.00( 0.07%) 0.0000 -0.6225 0.0163 0.0021 -0.5254 -0.0205 -0.4397 -0.0132 0.3763 0.0050 -0.0174 0.0122 0.0132 -0.0017 0.0076 38. (0.08138) BD*( 2) C 4- C 5 ( 49.88%) 0.7062* C 4 s( 0.36%)p99.99( 99.58%)d 0.16( 0.06%) 0.0000 0.0603 -0.0009 -0.0002 -0.0343 0.0013 0.4227 -0.0133 0.9030 -0.0162 -0.0061 -0.0134 -0.0102 0.0079 0.0146 ( 50.12%) -0.7080* C 5 s( 0.35%)p99.99( 99.58%)d 0.20( 0.07%) 0.0000 0.0589 -0.0021 -0.0001 0.0770 0.0048 0.5395 -0.0092 0.8356 -0.0199 0.0088 0.0117 0.0104 -0.0100 -0.0162 39. (0.01663) BD*( 1) C 4- H 12 ( 38.59%) 0.6212* C 4 s( 27.26%)p 2.67( 72.66%)d 0.00( 0.08%) 0.0000 -0.5218 -0.0182 -0.0004 0.2741 -0.0081 -0.7126 0.0098 0.3788 -0.0015 0.0128 -0.0062 0.0194 0.0137 0.0087 ( 61.41%) -0.7837* H 12 s(100.00%) -1.0000 -0.0027 40. (0.01906) BD*( 1) C 5- C 6 ( 49.99%) 0.7071* C 5 s( 32.42%)p 2.08( 67.52%)d 0.00( 0.06%) 0.0000 0.5693 -0.0068 0.0002 -0.8107 -0.0107 0.1244 -0.0141 -0.0456 0.0062 -0.0064 0.0029 -0.0040 0.0188 -0.0137 ( 50.01%) -0.7072* C 6 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 0.5427 -0.0107 -0.0021 0.8279 -0.0015 -0.1340 -0.0079 0.0353 0.0039 -0.0089 0.0011 -0.0019 0.0212 -0.0110 41. (0.01791) BD*( 1) C 5- H 11 ( 38.50%) 0.6205* C 5 s( 28.45%)p 2.51( 71.47%)d 0.00( 0.08%) 0.0000 -0.5330 -0.0185 -0.0020 -0.2435 0.0066 0.7061 -0.0065 -0.3960 0.0031 0.0111 -0.0063 0.0212 0.0132 0.0061 ( 61.50%) -0.7842* H 11 s(100.00%) -1.0000 -0.0034 42. (0.02278) BD*( 1) C 6- O 7 ( 66.59%) 0.8160* C 6 s( 20.46%)p 3.88( 79.36%)d 0.01( 0.18%) 0.0000 0.4503 -0.0418 0.0037 -0.3925 -0.0146 -0.7010 -0.0317 -0.3826 -0.0233 0.0261 0.0133 0.0241 -0.0155 -0.0107 ( 33.41%) -0.5781* O 7 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.14%) 0.0000 0.5369 -0.0099 -0.0030 0.3206 0.0064 0.6869 0.0019 0.3683 0.0002 0.0076 0.0036 0.0298 -0.0185 -0.0100 43. (0.02797) BD*( 1) C 6- H 9 ( 39.29%) 0.6268* C 6 s( 24.72%)p 3.04( 75.18%)d 0.00( 0.10%) 0.0000 -0.4969 -0.0160 -0.0002 0.3461 -0.0009 -0.0795 -0.0081 -0.7909 0.0111 0.0036 0.0170 -0.0049 -0.0044 -0.0257 ( 60.71%) -0.7792* H 9 s(100.00%) -1.0000 -0.0057 44. (0.02816) BD*( 1) C 6- H 10 ( 39.41%) 0.6278* C 6 s( 25.53%)p 2.91( 74.38%)d 0.00( 0.10%) 0.0000 -0.5050 -0.0148 0.0000 0.1985 0.0085 -0.6928 0.0116 0.4734 -0.0088 0.0088 -0.0031 0.0241 0.0166 0.0042 ( 60.59%) -0.7784* H 10 s(100.00%) -1.0000 -0.0059 45. (0.00591) BD*( 1) O 7- H 8 ( 26.37%) 0.5135* O 7 s( 19.45%)p 4.13( 80.35%)d 0.01( 0.20%) 0.0000 -0.4405 0.0204 -0.0024 0.8921 0.0238 -0.0330 0.0207 -0.0738 0.0108 0.0196 0.0162 -0.0076 -0.0299 0.0201 ( 73.63%) -0.8581* H 8 s(100.00%) -1.0000 0.0035 46. (0.00257) RY ( 1) C 1 s( 0.29%)p99.99( 93.44%)d21.99( 6.28%) 0.0000 -0.0023 0.0496 -0.0198 0.0019 0.0034 -0.0198 -0.9662 0.0004 0.0193 0.2469 -0.0030 0.0088 -0.0054 -0.0408 47. (0.00057) RY ( 2) C 1 s( 0.36%)p60.65( 21.71%)d99.99( 77.93%) 0.0000 -0.0006 0.0598 -0.0021 -0.0041 0.0825 0.0008 0.0139 0.0242 0.4577 -0.0286 -0.8182 0.3187 0.0269 -0.0822 48. (0.00026) RY ( 3) C 1 s( 16.78%)p 4.67( 78.32%)d 0.29( 4.90%) 0.0000 -0.0063 0.4052 0.0592 -0.0227 0.8817 -0.0025 0.0710 -0.0042 0.0128 0.1878 0.1080 -0.0376 0.0175 -0.0190 49. (0.00002) RY ( 4) C 1 s( 61.45%)p 0.03( 1.57%)d 0.60( 36.98%) 50. (0.00002) RY ( 5) C 1 s( 12.21%)p 5.54( 67.62%)d 1.65( 20.17%) 51. (0.00001) RY ( 6) C 1 s( 54.98%)p 0.38( 20.90%)d 0.44( 24.12%) 52. (0.00000) RY ( 7) C 1 s( 15.81%)p 0.24( 3.74%)d 5.09( 80.46%) 53. (0.00000) RY ( 8) C 1 s( 28.96%)p 0.19( 5.46%)d 2.26( 65.58%) 54. (0.00000) RY ( 9) C 1 s( 5.21%)p 0.76( 3.96%)d17.42( 90.83%) 55. (0.00000) RY (10) C 1 s( 3.95%)p 0.91( 3.60%)d23.43( 92.45%) 56. (0.00390) RY ( 1) C 2 s( 2.38%)p37.68( 89.81%)d 3.27( 7.80%) 0.0000 -0.0027 0.1527 -0.0229 0.0150 0.7464 0.0166 0.5814 -0.0042 -0.0487 0.2166 -0.0203 0.0073 -0.1741 -0.0189 57. (0.00196) RY ( 2) C 2 s( 3.03%)p30.16( 91.40%)d 1.84( 5.57%) 0.0000 0.0034 0.1740 -0.0048 -0.0151 0.4798 0.0150 -0.6666 -0.0197 -0.4885 -0.1483 -0.1564 0.0862 -0.0422 0.0060 58. (0.00158) RY ( 3) C 2 s( 2.43%)p34.47( 83.61%)d 5.76( 13.97%) 0.0000 0.0037 0.1553 -0.0116 -0.0121 0.3190 0.0115 -0.3707 0.0229 0.7721 -0.0656 0.3021 -0.1871 -0.0796 0.0528 59. (0.00022) RY ( 4) C 2 s( 31.93%)p 0.14( 4.56%)d 1.99( 63.51%) 0.0000 0.0008 0.5567 0.0972 -0.0020 -0.1520 0.0327 -0.1406 -0.0032 0.0405 0.7252 -0.0882 0.0944 0.2760 -0.1273 60. (0.00013) RY ( 5) C 2 s( 13.47%)p 0.84( 11.32%)d 5.58( 75.21%) 0.0000 0.0025 0.3090 -0.1981 0.0108 -0.1077 -0.0026 0.0593 -0.0103 0.3128 -0.2591 -0.6718 0.3905 -0.2838 0.0256 61. (0.00009) RY ( 6) C 2 s( 48.94%)p 0.05( 2.29%)d 1.00( 48.78%) 62. (0.00001) RY ( 7) C 2 s( 28.51%)p 0.46( 13.15%)d 2.05( 58.34%) 63. (0.00000) RY ( 8) C 2 s( 1.51%)p 0.04( 0.05%)d65.10( 98.43%) 64. (0.00000) RY ( 9) C 2 s( 61.29%)p 0.05( 3.31%)d 0.58( 35.40%) 65. (0.00000) RY (10) C 2 s( 6.52%)p 0.12( 0.78%)d14.22( 92.71%) 66. (0.00535) RY ( 1) C 3 s( 0.64%)p99.99( 93.95%)d 8.40( 5.40%) 0.0000 0.0025 0.0794 -0.0107 -0.0217 -0.5896 -0.0142 -0.7376 0.0081 0.2170 0.1979 -0.0493 0.0201 -0.1082 -0.0177 67. (0.00258) RY ( 2) C 3 s( 2.12%)p44.14( 93.43%)d 2.11( 4.46%) 0.0000 0.0038 0.1453 -0.0054 0.0176 -0.7123 -0.0232 0.4896 -0.0082 -0.4316 0.0528 0.0948 -0.0483 -0.1739 0.0141 68. (0.00092) RY ( 3) C 3 s( 0.37%)p99.99( 60.50%)d99.99( 39.13%) 0.0000 0.0038 0.0585 -0.0153 0.0098 -0.2300 -0.0047 0.3667 0.0249 0.6457 -0.2107 -0.5389 0.2376 -0.0021 0.0038 69. (0.00023) RY ( 4) C 3 s( 14.70%)p 1.59( 23.36%)d 4.22( 61.94%) 0.0000 0.0021 0.3615 0.1275 0.0089 -0.0046 -0.0259 0.2294 0.0033 0.4246 0.5442 0.4263 -0.1411 0.3474 -0.0302 70. (0.00012) RY ( 5) C 3 s( 78.06%)p 0.09( 6.69%)d 0.20( 15.26%) 0.0000 0.0014 0.8810 -0.0667 -0.0169 0.2227 -0.0109 -0.0970 -0.0015 -0.0865 -0.1694 -0.0738 0.0584 -0.3380 0.0277 71. (0.00007) RY ( 6) C 3 s( 7.71%)p 1.84( 14.20%)d10.13( 78.10%) 72. (0.00004) RY ( 7) C 3 s( 82.84%)p 0.03( 2.54%)d 0.18( 14.63%) 73. (0.00001) RY ( 8) C 3 s( 8.45%)p 0.53( 4.51%)d10.31( 87.04%) 74. (0.00000) RY ( 9) C 3 s( 2.96%)p 0.16( 0.48%)d32.57( 96.55%) 75. (0.00000) RY (10) C 3 s( 2.18%)p 0.27( 0.59%)d44.53( 97.23%) 76. (0.00552) RY ( 1) C 4 s( 0.59%)p99.99( 94.43%)d 8.47( 4.98%) 0.0000 0.0023 0.0757 -0.0118 0.0178 0.4272 -0.0209 -0.8442 0.0005 0.2201 -0.1321 0.0231 -0.0884 -0.1512 0.0337 77. (0.00255) RY ( 2) C 4 s( 2.88%)p32.00( 92.24%)d 1.69( 4.88%) 0.0000 0.0028 0.1694 -0.0114 -0.0200 0.8137 -0.0120 0.4886 0.0160 0.1437 0.0950 0.0925 -0.0568 -0.1662 0.0191 78. (0.00095) RY ( 3) C 4 s( 0.01%)p99.99( 53.13%)d99.99( 46.86%) 0.0000 -0.0025 -0.0069 0.0074 0.0107 -0.2642 0.0125 0.0567 0.0215 0.6764 0.1352 0.6484 -0.0153 -0.1208 -0.1231 79. (0.00024) RY ( 4) C 4 s( 4.23%)p 7.14( 30.20%)d15.49( 65.57%) 0.0000 0.0009 0.0961 0.1819 -0.0177 0.1039 -0.0176 -0.0408 0.0068 -0.5375 -0.3779 0.6812 0.0555 0.1392 -0.1625 80. (0.00015) RY ( 5) C 4 s( 88.31%)p 0.06( 5.30%)d 0.07( 6.40%) 0.0000 0.0030 0.9389 -0.0380 0.0055 -0.2204 -0.0212 0.0371 0.0078 0.0499 -0.1695 -0.0909 -0.0799 -0.0716 0.1244 81. (0.00005) RY ( 6) C 4 s( 45.62%)p 0.14( 6.28%)d 1.05( 48.10%) 82. (0.00003) RY ( 7) C 4 s( 29.99%)p 0.30( 9.07%)d 2.03( 60.93%) 83. (0.00001) RY ( 8) C 4 s( 20.57%)p 0.42( 8.66%)d 3.44( 70.77%) 84. (0.00000) RY ( 9) C 4 s( 3.89%)p 0.03( 0.13%)d24.69( 95.99%) 85. (0.00000) RY (10) C 4 s( 3.93%)p 0.21( 0.81%)d24.23( 95.25%) 86. (0.00390) RY ( 1) C 5 s( 2.24%)p40.09( 89.94%)d 3.48( 7.81%) 0.0000 -0.0011 0.1495 -0.0093 -0.0123 -0.4972 0.0169 0.7407 -0.0070 -0.3209 -0.0845 0.0737 -0.1023 -0.2321 0.0350 87. (0.00286) RY ( 2) C 5 s( 0.33%)p99.99( 98.04%)d 4.89( 1.63%) 0.0000 0.0039 0.0573 -0.0056 0.0212 -0.7490 0.0050 -0.6091 -0.0149 -0.2182 0.1196 0.0301 -0.0121 -0.0299 -0.0026 88. (0.00195) RY ( 3) C 5 s( 5.23%)p16.79( 87.83%)d 1.33( 6.94%) 0.0000 0.0051 0.2286 -0.0028 0.0109 -0.3480 0.0187 0.1292 0.0159 0.8601 0.0126 -0.2478 0.0262 0.0332 0.0780 89. (0.00052) RY ( 4) C 5 s( 81.49%)p 0.08( 6.56%)d 0.15( 11.96%) 0.0000 0.0015 0.8922 -0.1371 0.0027 0.1667 0.0208 -0.1298 -0.0115 -0.1428 -0.2893 0.0302 -0.0888 0.1640 0.0126 90. (0.00018) RY ( 5) C 5 s( 9.77%)p 0.75( 7.29%)d 8.49( 82.94%) 0.0000 -0.0028 -0.0029 0.3126 0.0120 -0.0436 0.0099 -0.0451 -0.0161 0.2617 -0.2543 0.8154 -0.0552 -0.0949 -0.2962 91. (0.00011) RY ( 6) C 5 s( 22.70%)p 0.16( 3.58%)d 3.25( 73.72%) 0.0000 0.0022 -0.0509 0.4737 -0.0065 0.0727 0.0167 -0.1737 0.0000 -0.0081 -0.4694 -0.2872 -0.2763 -0.4975 0.3323 92. (0.00005) RY ( 7) C 5 s( 12.97%)p 0.20( 2.61%)d 6.51( 84.42%) 93. (0.00003) RY ( 8) C 5 s( 1.06%)p 0.96( 1.01%)d92.29( 97.92%) 94. (0.00001) RY ( 9) C 5 s( 21.44%)p 0.06( 1.20%)d 3.61( 77.37%) 95. (0.00000) RY (10) C 5 s( 42.78%)p 0.05( 2.20%)d 1.29( 55.02%) 96. (0.00320) RY ( 1) C 6 s( 5.12%)p16.84( 86.29%)d 1.68( 8.59%) 0.0000 0.0176 0.2211 0.0452 0.0031 0.0598 -0.0181 0.8791 -0.0304 -0.2920 0.0139 -0.2636 0.0509 -0.1159 -0.0128 97. (0.00221) RY ( 2) C 6 s( 30.90%)p 1.46( 44.99%)d 0.78( 24.11%) 0.0000 0.0055 0.5537 0.0498 0.0007 -0.3944 -0.0422 0.0043 -0.0050 0.5409 -0.3183 -0.0549 0.0156 -0.3632 0.0680 98. (0.00165) RY ( 3) C 6 s( 0.19%)p68.24( 12.80%)d99.99( 87.01%) 0.0000 0.0091 0.0376 0.0196 -0.0086 0.2290 -0.0023 0.1410 -0.0319 0.2336 -0.2107 0.1464 0.4531 0.4602 0.6222 99. (0.00112) RY ( 4) C 6 s( 0.25%)p99.99( 38.09%)d99.99( 61.66%) 0.0000 -0.0105 0.0475 -0.0106 0.0267 -0.4300 0.0329 -0.0675 0.0119 -0.4353 0.2268 0.4316 0.4874 -0.3219 0.1942 100. (0.00080) RY ( 5) C 6 s( 4.36%)p 9.59( 41.79%)d12.36( 53.85%) 0.0000 -0.0071 0.1581 -0.1361 0.0123 0.3083 -0.0041 -0.3794 -0.0138 -0.4226 -0.3829 -0.4883 0.1588 -0.2902 0.2097 101. (0.00013) RY ( 6) C 6 s( 2.95%)p15.70( 46.38%)d17.15( 50.66%) 0.0000 -0.0087 0.1529 0.0781 -0.0107 -0.5557 -0.0110 -0.0643 -0.0120 -0.3879 -0.3164 -0.0889 -0.2857 0.5598 0.0602 102. (0.00002) RY ( 7) C 6 s( 77.59%)p 0.01( 0.42%)d 0.28( 22.00%) 103. (0.00001) RY ( 8) C 6 s( 57.69%)p 0.35( 20.00%)d 0.39( 22.31%) 104. (0.00000) RY ( 9) C 6 s( 20.74%)p 0.13( 2.66%)d 3.69( 76.60%) 105. (0.00000) RY (10) C 6 s( 0.05%)p99.99( 7.18%)d99.99( 92.76%) 106. (0.00164) RY ( 1) O 7 s( 0.18%)p99.99( 95.89%)d21.37( 3.93%) 0.0000 0.0002 0.0428 0.0031 -0.0016 -0.0282 0.0050 0.4491 -0.0067 -0.8697 0.0250 -0.0320 -0.1188 -0.0910 -0.1235 107. (0.00130) RY ( 2) O 7 s( 23.08%)p 2.75( 63.52%)d 0.58( 13.40%) 0.0000 0.0023 0.4804 0.0009 -0.0055 -0.7124 0.0060 0.2943 0.0032 0.2027 -0.1714 -0.1026 0.0557 -0.2785 0.1159 108. (0.00035) RY ( 3) O 7 s( 58.52%)p 0.68( 39.82%)d 0.03( 1.66%) 0.0000 0.0022 0.7595 0.0911 -0.0098 0.2311 0.0063 -0.5377 0.0083 -0.2355 0.0136 0.0924 -0.0095 -0.0798 -0.0377 109. (0.00001) RY ( 4) O 7 s( 30.97%)p 0.38( 11.90%)d 1.84( 57.13%) 110. (0.00000) RY ( 5) O 7 s( 31.67%)p 0.24( 7.66%)d 1.92( 60.67%) 111. (0.00000) RY ( 6) O 7 s( 5.24%)p 2.18( 11.44%)d15.90( 83.32%) 112. (0.00000) RY ( 7) O 7 s( 17.60%)p 0.85( 14.98%)d 3.83( 67.42%) 113. (0.00000) RY ( 8) O 7 s( 17.61%)p 0.75( 13.17%)d 3.93( 69.23%) 114. (0.00000) RY ( 9) O 7 s( 5.70%)p 4.01( 22.87%)d12.53( 71.43%) 115. (0.00000) RY (10) O 7 s( 9.43%)p 2.04( 19.27%)d 7.56( 71.30%) 116. (0.00178) RY ( 1) H 8 s(100.00%) 0.0035 1.0000 117. (0.00209) RY ( 1) H 9 s(100.00%) -0.0057 1.0000 118. (0.00207) RY ( 1) H 10 s(100.00%) -0.0059 1.0000 119. (0.00158) RY ( 1) H 11 s(100.00%) -0.0034 1.0000 120. (0.00136) RY ( 1) H 12 s(100.00%) -0.0027 1.0000 121. (0.00130) RY ( 1) H 13 s(100.00%) -0.0026 1.0000 122. (0.00125) RY ( 1) H 14 s(100.00%) -0.0028 1.0000 123. (0.00107) RY ( 1) H 15 s(100.00%) -0.0017 1.0000 124. (0.00109) RY ( 1) H 16 s(100.00%) -0.0017 1.0000 125. (0.00099) RY ( 1) H 17 s(100.00%) -0.0012 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 7 -- -- 126.7 303.8 -- -- -- -- 9. LP ( 2) O 7 -- -- 33.0 278.6 -- -- -- -- 14. BD ( 1) C 2- C 3 92.5 120.1 86.2 119.3 6.3 81.3 299.1 6.3 15. BD ( 2) C 2- C 3 92.5 120.1 175.2 104.3 82.9 170.5 300.6 83.0 19. BD ( 1) C 4- C 5 68.4 223.0 74.3 226.4 6.7 118.0 41.3 6.6 20. BD ( 2) C 4- C 5 68.4 223.0 23.5 99.0 82.5 35.4 78.9 82.1 22. BD ( 1) C 5- C 6 93.1 171.8 93.4 170.8 1.0 87.0 350.5 1.3 24. BD ( 1) C 6- O 7 115.4 242.7 115.3 241.1 1.4 64.0 65.5 2.6 25. BD ( 1) C 6- H 9 23.0 161.3 23.3 165.0 1.5 -- -- -- 26. BD ( 1) C 6- H 10 121.0 103.3 122.7 105.3 2.4 -- -- -- 27. BD ( 1) O 7- H 8 83.6 175.6 85.3 177.9 2.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 7 40. BD*( 1) C 5- C 6 1.03 0.95 0.028 8. LP ( 1) O 7 43. BD*( 1) C 6- H 9 1.77 0.95 0.036 8. LP ( 1) O 7 96. RY ( 1) C 6 0.58 1.38 0.025 8. LP ( 1) O 7 97. RY ( 2) C 6 0.90 1.74 0.035 8. LP ( 1) O 7 116. RY ( 1) H 8 0.54 1.16 0.022 9. LP ( 2) O 7 43. BD*( 1) C 6- H 9 3.98 0.72 0.048 9. LP ( 2) O 7 44. BD*( 1) C 6- H 10 7.38 0.73 0.065 9. LP ( 2) O 7 98. RY ( 3) C 6 1.17 2.14 0.045 10. BD ( 1) C 1- C 2 32. BD*( 1) C 2- C 3 1.45 1.21 0.037 10. BD ( 1) C 1- C 2 35. BD*( 1) C 3- C 4 3.07 1.04 0.050 10. BD ( 1) C 1- C 2 66. RY ( 1) C 3 1.93 1.68 0.051 11. BD ( 1) C 1- H 15 32. BD*( 1) C 2- C 3 1.00 1.14 0.030 11. BD ( 1) C 1- H 15 33. BD*( 2) C 2- C 3 4.53 0.53 0.044 11. BD ( 1) C 1- H 15 58. RY ( 3) C 2 0.77 1.30 0.028 12. BD ( 1) C 1- H 16 32. BD*( 1) C 2- C 3 1.63 1.14 0.038 12. BD ( 1) C 1- H 16 33. BD*( 2) C 2- C 3 3.08 0.53 0.036 12. BD ( 1) C 1- H 16 57. RY ( 2) C 2 0.61 1.25 0.025 13. BD ( 1) C 1- H 17 34. BD*( 1) C 2- H 14 2.99 0.95 0.048 14. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 2 1.15 1.04 0.031 14. BD ( 1) C 2- C 3 34. BD*( 1) C 2- H 14 1.12 1.08 0.031 14. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.86 1.10 0.040 14. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 13 1.38 1.07 0.034 14. BD ( 1) C 2- C 3 39. BD*( 1) C 4- H 12 0.87 1.07 0.027 14. BD ( 1) C 2- C 3 46. RY ( 1) C 1 1.20 1.37 0.036 14. BD ( 1) C 2- C 3 76. RY ( 1) C 4 1.03 1.74 0.038 14. BD ( 1) C 2- C 3 77. RY ( 2) C 4 0.85 1.41 0.031 15. BD ( 2) C 2- C 3 29. BD*( 1) C 1- H 15 2.86 0.70 0.040 15. BD ( 2) C 2- C 3 30. BD*( 1) C 1- H 16 2.45 0.70 0.037 15. BD ( 2) C 2- C 3 38. BD*( 2) C 4- C 5 11.95 0.33 0.056 15. BD ( 2) C 2- C 3 39. BD*( 1) C 4- H 12 0.63 0.73 0.019 15. BD ( 2) C 2- C 3 78. RY ( 3) C 4 0.91 1.56 0.034 16. BD ( 1) C 2- H 14 31. BD*( 1) C 1- H 17 2.03 0.93 0.039 16. BD ( 1) C 2- H 14 32. BD*( 1) C 2- C 3 0.61 1.15 0.024 16. BD ( 1) C 2- H 14 36. BD*( 1) C 3- H 13 4.19 0.94 0.056 16. BD ( 1) C 2- H 14 46. RY ( 1) C 1 0.70 1.24 0.026 16. BD ( 1) C 2- H 14 66. RY ( 1) C 3 0.63 1.62 0.028 16. BD ( 1) C 2- H 14 67. RY ( 2) C 3 0.83 1.27 0.029 17. BD ( 1) C 3- C 4 28. BD*( 1) C 1- C 2 2.69 0.99 0.046 17. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 1.81 1.22 0.042 17. BD ( 1) C 3- C 4 37. BD*( 1) C 4- C 5 1.83 1.22 0.042 17. BD ( 1) C 3- C 4 40. BD*( 1) C 5- C 6 2.64 0.99 0.046 17. BD ( 1) C 3- C 4 56. RY ( 1) C 2 1.86 1.71 0.050 17. BD ( 1) C 3- C 4 86. RY ( 1) C 5 1.88 1.71 0.051 18. BD ( 1) C 3- H 13 32. BD*( 1) C 2- C 3 0.75 1.14 0.026 18. BD ( 1) C 3- H 13 34. BD*( 1) C 2- H 14 4.11 0.95 0.056 18. BD ( 1) C 3- H 13 37. BD*( 1) C 4- C 5 2.74 1.14 0.050 18. BD ( 1) C 3- H 13 56. RY ( 1) C 2 0.85 1.63 0.033 18. BD ( 1) C 3- H 13 76. RY ( 1) C 4 0.72 1.61 0.030 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.85 1.11 0.040 19. BD ( 1) C 4- C 5 36. BD*( 1) C 3- H 13 0.88 1.07 0.027 19. BD ( 1) C 4- C 5 39. BD*( 1) C 4- H 12 1.35 1.07 0.034 19. BD ( 1) C 4- C 5 40. BD*( 1) C 5- C 6 1.07 1.04 0.030 19. BD ( 1) C 4- C 5 41. BD*( 1) C 5- H 11 1.26 1.08 0.033 19. BD ( 1) C 4- C 5 66. RY ( 1) C 3 1.01 1.75 0.038 19. BD ( 1) C 4- C 5 67. RY ( 2) C 3 0.82 1.40 0.030 19. BD ( 1) C 4- C 5 96. RY ( 1) C 6 1.12 1.46 0.036 20. BD ( 2) C 4- C 5 33. BD*( 2) C 2- C 3 11.05 0.33 0.054 20. BD ( 2) C 4- C 5 36. BD*( 1) C 3- H 13 0.58 0.73 0.018 20. BD ( 2) C 4- C 5 42. BD*( 1) C 6- O 7 5.33 0.56 0.049 20. BD ( 2) C 4- C 5 43. BD*( 1) C 6- H 9 2.42 0.69 0.037 20. BD ( 2) C 4- C 5 68. RY ( 3) C 3 0.92 1.45 0.033 21. BD ( 1) C 4- H 12 32. BD*( 1) C 2- C 3 2.73 1.15 0.050 21. BD ( 1) C 4- H 12 37. BD*( 1) C 4- C 5 0.74 1.15 0.026 21. BD ( 1) C 4- H 12 40. BD*( 1) C 5- C 6 0.51 0.91 0.019 21. BD ( 1) C 4- H 12 41. BD*( 1) C 5- H 11 4.28 0.95 0.057 21. BD ( 1) C 4- H 12 66. RY ( 1) C 3 0.74 1.62 0.031 21. BD ( 1) C 4- H 12 86. RY ( 1) C 5 0.73 1.64 0.031 22. BD ( 1) C 5- C 6 35. BD*( 1) C 3- C 4 3.11 1.05 0.051 22. BD ( 1) C 5- C 6 37. BD*( 1) C 4- C 5 1.42 1.22 0.037 22. BD ( 1) C 5- C 6 45. BD*( 1) O 7- H 8 1.52 0.98 0.034 22. BD ( 1) C 5- C 6 76. RY ( 1) C 4 2.11 1.68 0.053 22. BD ( 1) C 5- C 6 107. RY ( 2) O 7 0.93 1.78 0.036 23. BD ( 1) C 5- H 11 37. BD*( 1) C 4- C 5 0.70 1.15 0.025 23. BD ( 1) C 5- H 11 39. BD*( 1) C 4- H 12 4.02 0.94 0.055 23. BD ( 1) C 5- H 11 42. BD*( 1) C 6- O 7 0.52 0.77 0.018 23. BD ( 1) C 5- H 11 44. BD*( 1) C 6- H 10 1.83 0.91 0.036 23. BD ( 1) C 5- H 11 76. RY ( 1) C 4 0.60 1.61 0.028 23. BD ( 1) C 5- H 11 77. RY ( 2) C 4 0.75 1.28 0.028 24. BD ( 1) C 6- O 7 37. BD*( 1) C 4- C 5 0.59 1.38 0.025 24. BD ( 1) C 6- O 7 38. BD*( 2) C 4- C 5 1.73 0.77 0.033 25. BD ( 1) C 6- H 9 37. BD*( 1) C 4- C 5 1.53 1.15 0.037 25. BD ( 1) C 6- H 9 38. BD*( 2) C 4- C 5 3.00 0.55 0.036 25. BD ( 1) C 6- H 9 88. RY ( 3) C 5 0.93 1.26 0.031 25. BD ( 1) C 6- H 9 106. RY ( 1) O 7 0.61 1.50 0.027 26. BD ( 1) C 6- H 10 41. BD*( 1) C 5- H 11 3.06 0.96 0.048 26. BD ( 1) C 6- H 10 106. RY ( 1) O 7 0.81 1.50 0.031 27. BD ( 1) O 7- H 8 40. BD*( 1) C 5- C 6 2.71 1.09 0.049 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18153 2. CR ( 1) C 2 2.00000 -10.18644 3. CR ( 1) C 3 2.00000 -10.18215 4. CR ( 1) C 4 2.00000 -10.18649 5. CR ( 1) C 5 2.00000 -10.18093 6. CR ( 1) C 6 1.99999 -10.23158 7. CR ( 1) O 7 2.00000 -19.13800 8. LP ( 1) O 7 1.98503 -0.51054 43(v),40(v),97(v),96(v) 116(v) 9. LP ( 2) O 7 1.96257 -0.28390 44(v),43(v),98(v) 10. BD ( 1) C 1- C 2 1.98791 -0.53131 35(v),66(v),32(g) 11. BD ( 1) C 1- H 15 1.97845 -0.46297 33(v),32(v),58(v) 12. BD ( 1) C 1- H 16 1.97991 -0.46275 33(v),32(v),57(v) 13. BD ( 1) C 1- H 17 1.99086 -0.46509 34(v) 14. BD ( 1) C 2- C 3 1.98529 -0.59767 35(g),36(g),46(v),28(g) 34(g),76(v),39(v),77(v) 15. BD ( 2) C 2- C 3 1.91883 -0.25575 38(v),29(v),30(v),78(v) 39(v) 16. BD ( 1) C 2- H 14 1.97883 -0.47109 36(v),31(v),67(v),46(v) 66(v),32(g) 17. BD ( 1) C 3- C 4 1.97968 -0.54651 28(v),40(v),86(v),56(v) 37(g),32(g) 18. BD ( 1) C 3- H 13 1.97774 -0.46839 34(v),37(v),56(v),32(g) 76(v) 19. BD ( 1) C 4- C 5 1.98512 -0.59901 35(g),39(g),41(g),96(v) 40(g),66(v),36(v),67(v) 20. BD ( 2) C 4- C 5 1.91522 -0.25690 33(v),42(v),43(v),68(v) 36(v) 21. BD ( 1) C 4- H 12 1.97758 -0.47043 41(v),32(v),66(v),37(g) 86(v),40(v) 22. BD ( 1) C 5- C 6 1.98320 -0.53965 35(v),76(v),45(v),37(g) 107(v) 23. BD ( 1) C 5- H 11 1.97814 -0.47004 39(v),44(v),77(v),37(g) 76(v),42(v) 24. BD ( 1) C 6- O 7 1.99293 -0.70137 38(v),37(v) 25. BD ( 1) C 6- H 9 1.98171 -0.47759 38(v),37(v),88(v),106(v) 26. BD ( 1) C 6- H 10 1.98883 -0.47720 41(v),106(v) 27. BD ( 1) O 7- H 8 1.98893 -0.65110 40(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.00834 0.44215 29. BD*( 1) C 1- H 15 0.01005 0.44768 30. BD*( 1) C 1- H 16 0.01025 0.44911 31. BD*( 1) C 1- H 17 0.00690 0.45581 32. BD*( 1) C 2- C 3 0.01335 0.67566 33. BD*( 2) C 2- C 3 0.08389 0.07053 34. BD*( 1) C 2- H 14 0.01719 0.48116 35. BD*( 1) C 3- C 4 0.01701 0.50602 36. BD*( 1) C 3- H 13 0.01655 0.47324 37. BD*( 1) C 4- C 5 0.01312 0.67564 38. BD*( 2) C 4- C 5 0.08138 0.07253 39. BD*( 1) C 4- H 12 0.01663 0.47174 40. BD*( 1) C 5- C 6 0.01906 0.44356 41. BD*( 1) C 5- H 11 0.01791 0.48340 42. BD*( 1) C 6- O 7 0.02278 0.29913 43. BD*( 1) C 6- H 9 0.02797 0.43605 44. BD*( 1) C 6- H 10 0.02816 0.44436 45. BD*( 1) O 7- H 8 0.00591 0.43786 46. RY ( 1) C 1 0.00257 0.76923 47. RY ( 2) C 1 0.00057 1.77460 48. RY ( 3) C 1 0.00026 0.76574 49. RY ( 4) C 1 0.00002 2.83216 50. RY ( 5) C 1 0.00002 0.95602 51. RY ( 6) C 1 0.00001 1.43046 52. RY ( 7) C 1 0.00000 2.45113 53. RY ( 8) C 1 0.00000 2.65528 54. RY ( 9) C 1 0.00000 1.95340 55. RY (10) C 1 0.00000 1.97913 56. RY ( 1) C 2 0.00390 1.16345 57. RY ( 2) C 2 0.00196 0.78288 58. RY ( 3) C 2 0.00158 0.83627 59. RY ( 4) C 2 0.00022 1.95548 60. RY ( 5) C 2 0.00013 1.76882 61. RY ( 6) C 2 0.00009 2.72138 62. RY ( 7) C 2 0.00001 1.72701 63. RY ( 8) C 2 0.00000 1.93356 64. RY ( 9) C 2 0.00000 3.19322 65. RY (10) C 2 0.00000 2.12307 66. RY ( 1) C 3 0.00535 1.14778 67. RY ( 2) C 3 0.00258 0.79855 68. RY ( 3) C 3 0.00092 1.19193 69. RY ( 4) C 3 0.00023 1.81076 70. RY ( 5) C 3 0.00012 1.21151 71. RY ( 6) C 3 0.00007 2.01451 72. RY ( 7) C 3 0.00004 3.67001 73. RY ( 8) C 3 0.00001 2.49105 74. RY ( 9) C 3 0.00000 1.85765 75. RY (10) C 3 0.00000 2.19340 76. RY ( 1) C 4 0.00552 1.14026 77. RY ( 2) C 4 0.00255 0.81467 78. RY ( 3) C 4 0.00095 1.30272 79. RY ( 4) C 4 0.00024 1.81024 80. RY ( 5) C 4 0.00015 1.16610 81. RY ( 6) C 4 0.00005 3.07101 82. RY ( 7) C 4 0.00003 2.29219 83. RY ( 8) C 4 0.00001 2.69798 84. RY ( 9) C 4 0.00000 1.87190 85. RY (10) C 4 0.00000 2.22554 86. RY ( 1) C 5 0.00390 1.16650 87. RY ( 2) C 5 0.00286 0.73494 88. RY ( 3) C 5 0.00195 0.78106 89. RY ( 4) C 5 0.00052 1.18951 90. RY ( 5) C 5 0.00018 2.18369 91. RY ( 6) C 5 0.00011 2.54208 92. RY ( 7) C 5 0.00005 2.01386 93. RY ( 8) C 5 0.00003 2.30797 94. RY ( 9) C 5 0.00001 2.37997 95. RY (10) C 5 0.00000 3.01447 96. RY ( 1) C 6 0.00320 0.86580 97. RY ( 2) C 6 0.00221 1.22491 98. RY ( 3) C 6 0.00165 1.85800 99. RY ( 4) C 6 0.00112 1.55978 100. RY ( 5) C 6 0.00080 1.50607 101. RY ( 6) C 6 0.00013 1.55742 102. RY ( 7) C 6 0.00002 3.41199 103. RY ( 8) C 6 0.00001 1.59759 104. RY ( 9) C 6 0.00000 2.49741 105. RY (10) C 6 0.00000 1.93008 106. RY ( 1) O 7 0.00164 1.02293 107. RY ( 2) O 7 0.00130 1.24376 108. RY ( 3) O 7 0.00035 1.57020 109. RY ( 4) O 7 0.00001 2.70651 110. RY ( 5) O 7 0.00000 2.31511 111. RY ( 6) O 7 0.00000 1.97913 112. RY ( 7) O 7 0.00000 2.10286 113. RY ( 8) O 7 0.00000 2.09010 114. RY ( 9) O 7 0.00000 1.87836 115. RY (10) O 7 0.00000 1.98722 116. RY ( 1) H 8 0.00178 0.64638 117. RY ( 1) H 9 0.00209 0.64235 118. RY ( 1) H 10 0.00207 0.65654 119. RY ( 1) H 11 0.00158 0.64720 120. RY ( 1) H 12 0.00136 0.62297 121. RY ( 1) H 13 0.00130 0.62169 122. RY ( 1) H 14 0.00125 0.64974 123. RY ( 1) H 15 0.00107 0.65861 124. RY ( 1) H 16 0.00109 0.65837 125. RY ( 1) H 17 0.00099 0.66933 ------------------------------- Total Lewis 53.51674 ( 99.1051%) Valence non-Lewis 0.41642 ( 0.7712%) Rydberg non-Lewis 0.06683 ( 0.1238%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06224187 1 1 0 41 0 2.000 1.173 2 38/70 0.05804786 40 80 0 0 0 0.141 0.066 QPNRT(38/70): D(0)=0.06224187; D(w)=0.05804786; dbmax=0.141; dbrms=0.066 Timing(sec): search=1.10; Gram matrix=0.09; minimize=0.01; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 7. O 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 48.14 2 7.60 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 3 6.33 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 4 4.11 C 6- O 7, ( C 6- H 10), ( O 7), H 10 5 2.93 C 4- C 5, ( C 4- H 12), ( C 5- H 11), H 12 6 2.36 C 2- C 3, ( C 2- H 14), ( C 3- H 13), H 13 7 2.05 C 2- C 3, ( C 2- H 14), ( C 3- H 13), H 14 8 1.81 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 9 1.81 C 4- C 5, ( C 4- H 12), ( C 5- H 11), H 11 10 1.70 C 5- C 6, ( C 5- H 11), ( C 6- H 10), H 11 11 1.55 C 1- C 2, ( C 1- H 17), ( C 2- H 14), H 17 12 1.41 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 13 1.40 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 14 1.33 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 15 1.30 C 1- C 2, ( C 1- H 17), ( C 2- H 14), H 14 16 1.24 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 17 1.09 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 18 1.06 ( C 4- C 5), C 5- C 6, ( C 6- O 7), O 7 19 0.86 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 20 0.83 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 21 0.78 ( C 5- C 6), C 6- O 7, ( O 7- H 8), C 5 22 0.76 ( C 5- C 6), C 6- O 7, ( O 7- H 8), H 8 23 0.74 ( C 4- C 5), C 5- C 6, ( C 6- O 7), C 4 24 0.72 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 25 0.69 ( C 1- C 2), ( C 2- C 3), C 2, C 3 26 0.66 ( C 1- C 2), ( C 2- C 3), C 1, C 2 27 0.66 ( C 3- C 4), ( C 4- C 5), C 3, C 4 28 0.57 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 29 0.51 ( C 4- C 5), ( C 5- C 6), C 5, C 6 30 0.46 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 31 0.41 ( C 4- C 5), ( C 5- C 6), C 4, C 5 32 0.41 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 33 0.40 C 3- C 4, ( C 3- H 13), ( C 4- C 5), C 5 34 0.35 ( C 2- C 3), ( C 3- C 4), C 3, C 4 35 0.35 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 36 0.33 ( C 2- C 3), ( C 3- C 4), C 2, C 3 37 0.16 ( C 3- C 4), ( C 4- C 5), C 4, C 5 38 0.12 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0199 1.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0374 0.0963 1.8586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9970 --- 1.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0403 --- 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8586 0.0484 1.0853 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8258 --- 1.0708 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0328 --- 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0853 0.0483 1.8612 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0708 --- 1.8504 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0145 --- 0.0108 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8612 0.0860 1.0176 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.8504 --- 0.9849 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0108 --- 0.0328 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0176 0.0231 1.0386 0.0000 0.9705 c 0.0000 0.0000 0.0000 0.0000 0.9849 --- 0.6634 0.0000 0.7624 i 0.0000 0.0000 0.0000 0.0000 0.0328 --- 0.3752 0.0000 0.2080 7. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0386 1.9695 0.9846 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6634 --- 0.5192 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3752 --- 0.4654 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9846 0.0076 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5192 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4654 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 0.0155 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7624 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2080 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9419 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1994 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9357 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7205 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2152 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.9798 0.9715 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7388 0.7432 0.7425 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2348 0.2366 0.2290 2. C t 0.0000 0.0000 0.0000 0.0000 0.9274 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7182 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2092 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.9518 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7350 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2168 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.9357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.9419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9623 3.2216 0.7407 7.9643 2. C 3.8233 3.5410 0.2823 7.8393 3. C 3.8958 3.6317 0.2641 7.8883 4. C 3.8957 3.6536 0.2421 7.8880 5. C 3.8145 3.5558 0.2587 7.8011 6. C 3.9686 3.1532 0.8154 7.9835 7. O 2.0231 1.1826 0.8405 7.9853 8. H 0.9846 0.5192 0.4654 1.9843 9. H 0.9705 0.7624 0.2080 1.9719 10. H 0.9419 0.7425 0.1994 1.9661 11. H 0.9357 0.7205 0.2152 1.9414 12. H 0.9492 0.7324 0.2167 1.9570 13. H 0.9518 0.7350 0.2168 1.9509 14. H 0.9274 0.7182 0.2092 1.9218 15. H 0.9736 0.7388 0.2348 1.9718 16. H 0.9798 0.7432 0.2366 1.9803 17. H 0.9715 0.7425 0.2290 1.9740 $NRTSTR STR ! Wgt=48.14%; rhoNL=0.48326; D(0)=0.06224 LONE 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=7.60%; rhoNL=1.99730; D(0)=0.12644 LONE 2 1 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=6.33%; rhoNL=1.97366; D(0)=0.12569 LONE 5 1 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=4.11%; rhoNL=1.72610; D(0)=0.11754 LONE 7 1 10 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 D 6 7 S 6 9 S 7 8 END END STR ! Wgt=2.93%; rhoNL=2.32628; D(0)=0.13645 LONE 7 2 12 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 T 4 5 S 5 6 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=2.36%; rhoNL=2.32739; D(0)=0.13648 LONE 7 2 13 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 T 2 3 S 3 4 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=2.05%; rhoNL=2.32443; D(0)=0.13639 LONE 7 2 14 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 T 2 3 S 3 4 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.81%; rhoNL=2.35752; D(0)=0.13736 LONE 6 1 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 13 T 4 5 S 4 12 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.81%; rhoNL=2.32686; D(0)=0.13647 LONE 7 2 11 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 T 4 5 S 5 6 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.70%; rhoNL=2.35819; D(0)=0.13738 LONE 7 2 11 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 D 5 6 S 6 7 S 6 9 S 7 8 END END STR ! Wgt=1.55%; rhoNL=2.36241; D(0)=0.13750 LONE 7 2 17 1 END BOND D 1 2 S 1 15 S 1 16 D 2 3 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.41%; rhoNL=2.03909; D(0)=0.12775 LONE 3 1 7 2 END BOND D 1 2 S 1 16 S 1 17 S 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.40%; rhoNL=2.09030; D(0)=0.12935 LONE 4 1 7 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 12 D 5 6 S 5 11 S 6 7 S 6 10 S 7 8 END END STR ! Wgt=1.33%; rhoNL=2.36539; D(0)=0.13759 LONE 1 1 7 2 END BOND S 1 15 S 1 16 S 1 17 T 2 3 S 2 14 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.30%; rhoNL=2.35062; D(0)=0.13716 LONE 7 2 14 1 END BOND D 1 2 S 1 15 S 1 16 D 2 3 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.24%; rhoNL=2.31232; D(0)=0.13604 LONE 7 2 15 1 END BOND D 1 2 S 1 16 S 1 17 S 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.09%; rhoNL=2.37720; D(0)=0.13793 LONE 4 1 7 2 END BOND S 1 15 S 1 16 S 1 17 T 2 3 S 2 14 S 3 13 D 4 5 S 4 12 S 5 6 S 5 11 S 6 7 S 6 9 S 6 10 S 7 8 END END STR ! Wgt=1.06%; rhoNL=1.99516; D(0)=0.12637 LONE 7 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 12 D 5 6 S 5 11 S 6 9 S 6 10 S 7 8 END END $END NBO analysis completed in 1.83 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 53267746 words (406.40 MB) Maximum scratch memory used by G16NBO was 32657 words (0.25 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556238/Gau-2710.EUF" Read unf file /scratch/webmo-13362/556238/Gau-2710.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H10O hexa-2,4-dien-1-ol gauche NAtoms= 17 NBasis= 125 NBsUse= 125 ICharg= 0 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -309.826847875 dipole= -0.173879286873 0.350473542371 0.303789672622 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\22-Dec-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H10O hexa-2,4-dien-1-ol gauche\\0,1\C\C,1,1.499700341\C,2,1.3421783 72,1,124.8802333\C,3,1.467537183,2,126.1626978,1,-179.1891936,0\C,4,1. 341421273,3,126.6016924,2,27.45762623,0\C,5,1.497615075,4,124.1442407, 3,179.8150313,0\O,6,1.429758985,5,108.5038242,4,125.3289215,0\H,7,0.96 9602042,6,107.4821834,5,169.2533006,0\H,6,1.10450528,5,109.4886093,4,- 114.5176128,0\H,6,1.102054639,5,110.0185283,4,3.11979439,0\H,5,1.08923 5046,6,115.3884374,7,-55.85653185,0\H,4,1.091537146,5,117.9482534,6,1. 04742816,0\H,3,1.09136678,4,115.6466539,5,-154.1825933,0\H,2,1.0905769 88,1,116.2386714,3,179.2418653,0\H,1,1.099052129,2,111.1933248,3,120.2 685377,0\H,1,1.098749036,2,111.3160284,3,-121.2903347,0\H,1,1.09531554 3,2,111.6382855,3,-0.35353993,0\\Version=ES64L-G16RevC.01\State=1-A\HF =-309.8268479\RMSD=6.569e-09\Dipole=0.3285838,-0.3196087,0.1877147\Qua drupole=-2.1096351,-3.8588152,5.9684503,1.3023137,1.3577283,-1.8299236 \PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 2 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:27:11 2020.