Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112127/Gau-4527.inp" -scrdir="/scratch/webmo-13362/112127/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; ------------ C5H9O(+1) CS ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 C 6 B6 2 A5 1 D4 0 H 7 B7 6 A6 2 D5 0 H 7 B8 6 A7 2 D6 0 H 7 B9 6 A8 2 D7 0 O 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5117 B2 1.35888 B3 1.08528 B4 1.08615 B5 1.4449 B6 1.48394 B7 1.09319 B8 1.09814 B9 1.09814 B10 1.29958 B11 0.97786 B12 1.09581 B13 1.09175 B14 1.09581 A1 122.91283 A2 122.4598 A3 120.57011 A4 118.97125 A5 122.42135 A6 112.86229 A7 109.68318 A8 109.68318 A9 119.91886 A10 113.23607 A11 111.78162 A12 110.07311 A13 111.78162 D1 180. D2 0. D3 180. D4 0. D5 180. D6 -58.06574 D7 58.06574 D8 0. D9 0. D10 -119.51707 D11 0. D12 119.51707 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 1.511701 3 6 0 1.140777 0.000000 2.250065 4 1 0 1.132196 0.000000 3.335308 5 1 0 2.112663 0.000000 1.765140 6 6 0 -1.264088 0.000000 2.211568 7 6 0 -2.566867 0.000000 1.501051 8 1 0 -3.422050 0.000000 2.182033 9 1 0 -2.629721 0.877489 0.843803 10 1 0 -2.629721 -0.877489 0.843803 11 8 0 -1.234344 0.000000 3.510810 12 1 0 -2.123824 0.000000 3.917061 13 1 0 -0.501341 0.885501 -0.406621 14 1 0 1.025432 0.000000 -0.374709 15 1 0 -0.501341 -0.885501 -0.406621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511701 0.000000 3 C 2.522730 1.358879 0.000000 4 H 3.522236 2.146487 1.085276 0.000000 5 H 2.753010 2.127810 1.086147 1.851146 0.000000 6 C 2.547342 1.444898 2.405173 2.646690 3.406133 7 C 2.973544 2.566889 3.782545 4.128869 4.686976 8 H 4.058534 3.487087 4.563334 4.697999 5.550392 9 H 2.897831 2.851580 4.118763 4.596694 4.910097 10 H 2.897831 2.851580 4.118763 4.596694 4.910097 11 O 3.721477 2.349477 2.688991 2.373038 3.774893 12 H 4.455782 3.208798 3.665582 3.307582 4.751693 13 H 1.095808 2.171501 3.246328 4.177869 3.511933 14 H 1.091750 2.147104 2.627308 3.711552 2.400213 15 H 1.095808 2.171501 3.246328 4.177869 3.511933 6 7 8 9 10 6 C 0.000000 7 C 1.483936 0.000000 8 H 2.158164 1.093195 0.000000 9 H 2.122668 1.098140 1.785674 0.000000 10 H 2.122668 1.098140 1.785674 1.754978 0.000000 11 O 1.299583 2.411379 2.559630 3.135281 3.135281 12 H 1.909935 2.456296 2.166959 3.235866 3.235866 13 H 2.867195 2.947834 4.001973 2.468528 3.033430 14 H 3.454089 4.052541 5.130012 3.951569 3.951569 15 H 2.867195 2.947834 4.001973 3.033430 2.468528 11 12 13 14 15 11 O 0.000000 12 H 0.977862 0.000000 13 H 4.082606 4.702211 0.000000 14 H 4.494869 5.323260 1.765266 0.000000 15 H 4.082606 4.702211 1.771002 1.765266 0.000000 Stoichiometry C5H9O(1+) Framework group CS[SG(C5H5O),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015567 -1.649465 0.000000 2 6 0 -0.195641 -0.744912 0.000000 3 6 0 -1.469838 -1.217114 0.000000 4 1 0 -2.334223 -0.560865 0.000000 5 1 0 -1.662850 -2.285974 0.000000 6 6 0 0.000000 0.686680 0.000000 7 6 0 1.348822 1.305345 0.000000 8 1 0 1.314918 2.398014 0.000000 9 1 0 1.913033 0.962429 0.877489 10 1 0 1.913033 0.962429 -0.877489 11 8 0 -1.058779 1.440273 0.000000 12 1 0 -0.852040 2.396031 0.000000 13 1 0 1.641347 -1.491089 0.885501 14 1 0 0.702207 -2.695277 0.000000 15 1 0 1.641347 -1.491089 -0.885501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7998958 3.3577768 2.0252867 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 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 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 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 0.3047524880D+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 **** 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 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 **** 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 **** There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 80 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2721267504 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 108 RedAO= T EigKep= 2.97D-03 NBF= 80 28 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 80 28 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=26552898. 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) = -270.889434137 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0098 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.44267 -10.53019 -10.41075 -10.40926 -10.39750 Alpha occ. eigenvalues -- -10.35518 -1.33291 -1.03191 -0.96011 -0.88821 Alpha occ. eigenvalues -- -0.86456 -0.77960 -0.71919 -0.68799 -0.67204 Alpha occ. eigenvalues -- -0.63250 -0.59830 -0.59804 -0.58704 -0.58426 Alpha occ. eigenvalues -- -0.56012 -0.54767 -0.47118 Alpha virt. eigenvalues -- -0.29783 -0.14387 -0.13664 -0.07054 -0.05384 Alpha virt. eigenvalues -- -0.04008 -0.03855 -0.01998 0.01197 0.03028 Alpha virt. eigenvalues -- 0.04707 0.07021 0.07200 0.12651 0.16656 Alpha virt. eigenvalues -- 0.17419 0.29674 0.31469 0.33268 0.36019 Alpha virt. eigenvalues -- 0.36382 0.37764 0.42871 0.44636 0.46300 Alpha virt. eigenvalues -- 0.47482 0.51659 0.55479 0.57936 0.58870 Alpha virt. eigenvalues -- 0.59275 0.65378 0.65454 0.68449 0.71350 Alpha virt. eigenvalues -- 0.72968 0.73008 0.74857 0.76648 0.77362 Alpha virt. eigenvalues -- 0.83931 0.85051 0.95320 0.97825 0.99790 Alpha virt. eigenvalues -- 1.11475 1.13656 1.14674 1.19231 1.21085 Alpha virt. eigenvalues -- 1.38248 1.42580 1.44600 1.48911 1.49308 Alpha virt. eigenvalues -- 1.59641 1.65889 1.67654 1.71902 1.75552 Alpha virt. eigenvalues -- 1.76661 1.76980 1.93539 1.95580 2.02237 Alpha virt. eigenvalues -- 2.05815 2.07497 2.10677 2.11643 2.18118 Alpha virt. eigenvalues -- 2.20606 2.25948 2.26864 2.32636 2.44169 Alpha virt. eigenvalues -- 2.46478 2.59791 2.75147 2.89532 3.70345 Alpha virt. eigenvalues -- 3.88368 3.93296 4.06877 4.12850 4.36840 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.44267 -10.53019 -10.41075 -10.40926 -10.39750 1 1 C 1S 0.00001 -0.00002 0.00047 0.00209 -0.00019 2 2S 0.00002 -0.00005 -0.00010 0.00002 -0.00031 3 2PX -0.00004 0.00010 0.00013 0.00021 -0.00009 4 2PY 0.00006 -0.00014 -0.00003 -0.00010 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00061 -0.00186 0.00024 0.00255 0.00218 7 3PX -0.00023 0.00035 -0.00023 -0.00137 -0.00005 8 3PY 0.00018 -0.00078 0.00009 0.00067 0.00079 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 0.00006 -0.00005 -0.00033 -0.00010 11 4YY 0.00003 -0.00002 -0.00004 -0.00025 -0.00017 12 4ZZ 0.00003 -0.00008 -0.00007 -0.00002 -0.00012 13 4XY -0.00002 0.00005 0.00003 0.00017 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 0.00144 0.25067 0.96066 0.00015 17 2S -0.00005 -0.00022 0.01217 0.04812 -0.00006 18 2PX 0.00007 -0.00019 0.00034 -0.00023 -0.00007 19 2PY 0.00002 -0.00030 0.00028 0.00040 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00193 0.00351 -0.00081 -0.01760 -0.00035 22 3PX -0.00238 0.00494 -0.00088 0.00117 -0.00041 23 3PY 0.00037 0.00236 -0.00175 -0.00083 0.00146 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00029 -0.00268 -0.00864 -0.00005 26 4YY -0.00006 -0.00044 -0.00262 -0.00876 0.00012 27 4ZZ -0.00004 -0.00017 -0.00249 -0.00910 -0.00005 28 4XY 0.00006 0.00002 -0.00003 0.00016 -0.00004 29 4XZ 0.00000 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0.00000 0.00000 102 2S -0.00002 0.00000 0.00000 0.00000 0.00144 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.09356 82 9 H 1S -0.00457 0.20383 83 2S -0.00889 0.07811 0.07849 84 10 H 1S -0.00457 -0.00022 -0.00398 0.20383 85 2S -0.00889 -0.00398 -0.00901 0.07811 0.07849 86 11 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 87 2S -0.00021 0.00000 0.00003 0.00000 0.00003 88 2PX -0.00006 0.00000 0.00021 0.00000 0.00021 89 2PY 0.00015 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 -0.00008 0.00000 -0.00008 91 3S -0.00230 0.00001 0.00016 0.00001 0.00016 92 3PX -0.00011 0.00008 0.00161 0.00008 0.00161 93 3PY 0.00029 0.00000 -0.00005 0.00000 -0.00005 94 3PZ 0.00000 -0.00004 -0.00068 -0.00004 -0.00068 95 4XX -0.00003 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0.00000 0.00000 0.00000 0.00000 0.25210 95 4XX -0.00041 -0.00553 0.00000 0.00000 0.00000 96 4YY -0.00080 0.00880 0.00000 0.00000 0.00000 97 4ZZ -0.00046 -0.00373 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00114 0.01934 0.00507 0.08248 0.00000 102 2S 0.00075 -0.01094 0.00099 0.01657 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.65704 92 3PX 0.00000 0.25661 93 3PY 0.00000 0.00000 0.15911 94 3PZ 0.00000 0.00000 0.00000 0.34343 95 4XX -0.01264 0.00000 0.00000 0.00000 0.00278 96 4YY 0.01090 0.00000 0.00000 0.00000 -0.00031 97 4ZZ -0.00336 0.00000 0.00000 0.00000 -0.00015 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.01974 0.00855 0.08949 0.00000 0.00032 102 2S -0.03340 0.00282 0.02807 0.00000 0.00031 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 -0.00001 -0.00001 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 -0.00001 -0.00001 0.00003 0.00000 96 97 98 99 100 96 4YY 0.00270 97 4ZZ -0.00005 0.00054 98 4XY 0.00000 0.00000 0.00196 99 4XZ 0.00000 0.00000 0.00000 0.00223 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 101 12 H 1S 0.00944 -0.00077 0.00222 0.00000 0.00000 102 2S 0.00277 -0.00040 0.00015 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.18361 102 2S 0.03935 0.03047 103 13 H 1S 0.00000 0.00000 0.20964 104 2S 0.00000 0.00000 0.09386 0.10890 105 14 H 1S 0.00000 0.00000 -0.00037 -0.00524 0.20945 106 2S 0.00000 0.00000 -0.00453 -0.01131 0.08782 107 15 H 1S 0.00000 0.00000 -0.00040 -0.00600 -0.00037 108 2S 0.00000 0.00000 -0.00600 -0.01574 -0.00524 106 107 108 106 2S 0.09362 107 15 H 1S -0.00453 0.20964 108 2S -0.01131 0.09386 0.10890 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67375 3 2PX 0.69945 4 2PY 0.71672 5 2PZ 0.73334 6 3S 0.67010 7 3PX 0.30291 8 3PY 0.34863 9 3PZ 0.37029 10 4XX -0.00179 11 4YY 0.00472 12 4ZZ 0.00506 13 4XY 0.00767 14 4XZ 0.01103 15 4YZ 0.00169 16 2 C 1S 1.99185 17 2S 0.71341 18 2PX 0.77967 19 2PY 0.70952 20 2PZ 0.59319 21 3S 0.46109 22 3PX 0.08808 23 3PY 0.11679 24 3PZ 0.40602 25 4XX 0.00508 26 4YY 0.00414 27 4ZZ -0.02302 28 4XY 0.01076 29 4XZ 0.00625 30 4YZ 0.00227 31 3 C 1S 1.99187 32 2S 0.73172 33 2PX 0.79171 34 2PY 0.79094 35 2PZ 0.42252 36 3S 0.64768 37 3PX 0.24003 38 3PY 0.33681 39 3PZ 0.30830 40 4XX 0.00776 41 4YY 0.01524 42 4ZZ -0.02568 43 4XY 0.01128 44 4XZ 0.00437 45 4YZ 0.00082 46 4 H 1S 0.51931 47 2S 0.24244 48 5 H 1S 0.51966 49 2S 0.24492 50 6 C 1S 1.99218 51 2S 0.75698 52 2PX 0.72779 53 2PY 0.78175 54 2PZ 0.40726 55 3S 0.40692 56 3PX 0.06772 57 3PY 0.15716 58 3PZ 0.25214 59 4XX 0.00755 60 4YY 0.00410 61 4ZZ -0.02655 62 4XY 0.02709 63 4XZ 0.01244 64 4YZ 0.01090 65 7 C 1S 1.99188 66 2S 0.67616 67 2PX 0.69714 68 2PY 0.73713 69 2PZ 0.73879 70 3S 0.67572 71 3PX 0.26280 72 3PY 0.34168 73 3PZ 0.40447 74 4XX -0.00110 75 4YY 0.00740 76 4ZZ 0.00549 77 4XY 0.00562 78 4XZ 0.00598 79 4YZ 0.00380 80 8 H 1S 0.51959 81 2S 0.26722 82 9 H 1S 0.50510 83 2S 0.23652 84 10 H 1S 0.50510 85 2S 0.23652 86 11 O 1S 1.99220 87 2S 0.91180 88 2PX 1.02320 89 2PY 0.89103 90 2PZ 1.02455 91 3S 0.96644 92 3PX 0.53720 93 3PY 0.45165 94 3PZ 0.64960 95 4XX -0.00221 96 4YY 0.03048 97 4ZZ -0.00977 98 4XY 0.00823 99 4XZ 0.00651 100 4YZ 0.00069 101 12 H 1S 0.44924 102 2S 0.07515 103 13 H 1S 0.51936 104 2S 0.27814 105 14 H 1S 0.51999 106 2S 0.26830 107 15 H 1S 0.51936 108 2S 0.27814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156365 0.390077 -0.059422 0.004225 -0.005383 -0.060092 2 C 0.390077 4.765638 0.553855 -0.027739 -0.021663 0.416871 3 C -0.059422 0.553855 5.099911 0.362402 0.357312 -0.030097 4 H 0.004225 -0.027739 0.362402 0.455900 -0.026016 -0.013150 5 H -0.005383 -0.021663 0.357312 -0.026016 0.450766 0.004651 6 C -0.060092 0.416871 -0.030097 -0.013150 0.004651 4.610083 7 C -0.008781 -0.076956 0.007515 0.000155 -0.000119 0.363955 8 H 0.000341 0.004692 -0.000146 -0.000003 0.000001 -0.023207 9 H 0.001400 -0.003586 -0.000185 -0.000011 -0.000001 -0.018994 10 H 0.001400 -0.003586 -0.000185 -0.000011 -0.000001 -0.018994 11 O 0.002587 -0.058896 -0.010827 0.006364 0.000237 0.379973 12 H -0.000142 0.006758 -0.000253 -0.000159 0.000005 -0.019246 13 H 0.369153 -0.027748 0.001204 -0.000128 0.000100 -0.005675 14 H 0.374576 -0.024858 -0.006914 0.000046 0.004598 0.005015 15 H 0.369153 -0.027748 0.001204 -0.000128 0.000100 -0.005675 7 8 9 10 11 12 1 C -0.008781 0.000341 0.001400 0.001400 0.002587 -0.000142 2 C -0.076956 0.004692 -0.003586 -0.003586 -0.058896 0.006758 3 C 0.007515 -0.000146 -0.000185 -0.000185 -0.010827 -0.000253 4 H 0.000155 -0.000003 -0.000011 -0.000011 0.006364 -0.000159 5 H -0.000119 0.000001 -0.000001 -0.000001 0.000237 0.000005 6 C 0.363955 -0.023207 -0.018994 -0.018994 0.379973 -0.019246 7 C 5.262260 0.359264 0.356296 0.356296 -0.064521 -0.005704 8 H 0.359264 0.477422 -0.018153 -0.018153 -0.003198 0.007896 9 H 0.356296 -0.018153 0.438541 -0.017198 0.001245 0.000009 10 H 0.356296 -0.018153 -0.017198 0.438541 0.001245 0.000009 11 O -0.064521 -0.003198 0.001245 0.001245 7.985001 0.242441 12 H -0.005704 0.007896 0.000009 0.000009 0.242441 0.292774 13 H 0.001639 0.000028 0.003000 -0.000751 -0.000004 -0.000001 14 H 0.000023 -0.000005 0.000014 0.000014 -0.000036 0.000003 15 H 0.001639 0.000028 -0.000751 0.003000 -0.000004 -0.000001 13 14 15 1 C 0.369153 0.374576 0.369153 2 C -0.027748 -0.024858 -0.027748 3 C 0.001204 -0.006914 0.001204 4 H -0.000128 0.000046 -0.000128 5 H 0.000100 0.004598 0.000100 6 C -0.005675 0.005015 -0.005675 7 C 0.001639 0.000023 0.001639 8 H 0.000028 -0.000005 0.000028 9 H 0.003000 0.000014 -0.000751 10 H -0.000751 0.000014 0.003000 11 O -0.000004 -0.000036 -0.000004 12 H -0.000001 0.000003 -0.000001 13 H 0.506257 -0.021442 -0.028134 14 H -0.021442 0.478700 -0.021442 15 H -0.028134 -0.021442 0.506257 Mulliken charges: 1 1 C -0.535456 2 C 0.134889 3 C -0.275374 4 H 0.238252 5 H 0.235413 6 C 0.414582 7 C -0.552961 8 H 0.213192 9 H 0.258374 10 H 0.258374 11 O -0.481610 12 H 0.475612 13 H 0.202502 14 H 0.211709 15 H 0.202502 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081256 2 C 0.134889 3 C 0.198291 6 C 0.414582 7 C 0.176979 11 O -0.005998 Electronic spatial extent (au): = 611.5223 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2676 Y= 2.0762 Z= 0.0000 Tot= 2.0934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0052 YY= -16.9083 ZZ= -34.9782 XY= 2.3323 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0413 YY= 9.0556 ZZ= -9.0143 XY= 2.3323 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6355 YYY= 23.9347 ZZZ= 0.0000 XYY= -8.6597 XXY= 0.0051 XXZ= 0.0000 XZZ= 2.2135 YZZ= 3.5245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.6795 YYYY= -293.2109 ZZZZ= -44.4557 XXXY= 1.4043 XXXZ= 0.0000 YYYX= -16.9441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -98.4329 XXZZ= -54.1480 YYZZ= -78.6620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0364 N-N= 2.362721267504D+02 E-N=-1.091939313573D+03 KE= 2.682656692267D+02 Symmetry A' KE= 2.577943207325D+02 Symmetry A" KE= 1.047134849420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.442673 29.024163 2 O -10.530194 15.887227 3 O -10.410753 15.877150 4 O -10.409260 15.883681 5 O -10.397504 15.879938 6 O -10.355180 15.881641 7 O -1.332907 2.599823 8 O -1.031908 1.619616 9 O -0.960114 1.502790 10 O -0.888206 1.587022 11 O -0.864557 1.595783 12 O -0.779597 1.695544 13 O -0.719191 1.665203 14 O -0.687990 1.308854 15 O -0.672036 1.417472 16 O -0.632504 1.206455 17 O -0.598298 1.286912 18 O -0.598038 1.532074 19 O -0.587038 1.738430 20 O -0.584260 0.997158 21 O -0.560121 1.369552 22 O -0.547673 1.287374 23 O -0.471182 1.288970 24 V -0.297832 1.588870 25 V -0.143866 1.574868 26 V -0.136643 1.281534 27 V -0.070545 1.009714 28 V -0.053836 1.313944 29 V -0.040076 0.876533 30 V -0.038552 1.093583 31 V -0.019979 1.178286 32 V 0.011968 1.243371 33 V 0.030277 1.215669 34 V 0.047066 1.919593 35 V 0.070209 1.202786 36 V 0.072002 1.783128 37 V 0.126515 1.970256 38 V 0.166565 1.450843 39 V 0.174194 1.633565 40 V 0.296737 1.827031 41 V 0.314689 1.900943 42 V 0.332681 1.796647 43 V 0.360194 1.861165 44 V 0.363822 2.268521 45 V 0.377642 2.317306 46 V 0.428708 1.829771 47 V 0.446362 1.922485 48 V 0.462997 2.111049 49 V 0.474822 2.313206 50 V 0.516587 2.402909 51 V 0.554786 2.598428 52 V 0.579363 2.186932 53 V 0.588702 2.374795 54 V 0.592749 2.311587 55 V 0.653783 2.535443 56 V 0.654543 2.666968 57 V 0.684491 2.817228 58 V 0.713502 2.545388 59 V 0.729676 2.605581 60 V 0.730077 2.961525 61 V 0.748565 2.613626 62 V 0.766480 2.752580 63 V 0.773624 2.616088 64 V 0.839307 2.511673 65 V 0.850512 2.563918 66 V 0.953199 2.388220 67 V 0.978249 2.336982 68 V 0.997896 2.540931 69 V 1.114748 2.504985 70 V 1.136564 2.533664 71 V 1.146742 2.839494 72 V 1.192313 2.678990 73 V 1.210846 2.611509 74 V 1.382475 2.865278 75 V 1.425795 2.825571 76 V 1.446001 2.783228 77 V 1.489106 3.111014 78 V 1.493081 2.839062 79 V 1.596409 3.201973 80 V 1.658894 3.055748 81 V 1.676544 3.143115 82 V 1.719020 3.406091 83 V 1.755519 3.444213 84 V 1.766609 3.184183 85 V 1.769803 3.247678 86 V 1.935390 3.449315 87 V 1.955798 3.499499 88 V 2.022366 3.531377 89 V 2.058146 3.746697 90 V 2.074970 3.632853 91 V 2.106769 3.760597 92 V 2.116434 3.579662 93 V 2.181184 3.800527 94 V 2.206058 3.863071 95 V 2.259480 3.786245 96 V 2.268635 4.120554 97 V 2.326363 3.828200 98 V 2.441688 4.291657 99 V 2.464783 4.466135 100 V 2.597913 4.819550 101 V 2.751467 4.868165 102 V 2.895318 4.844131 103 V 3.703450 10.653788 104 V 3.883682 10.317672 105 V 3.932960 10.155840 106 V 4.068770 10.256303 107 V 4.128501 10.369719 108 V 4.368395 10.217534 Total kinetic energy from orbitals= 2.682656692267D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112127/Gau-4528.EIn" output file "/scratch/webmo-13362/112127/Gau-4528.EOu" message file "/scratch/webmo-13362/112127/Gau-4528.EMs" fchk file "/scratch/webmo-13362/112127/Gau-4528.EFC" mat. el file "/scratch/webmo-13362/112127/Gau-4528.EUF" Writing Wrt12E file "/scratch/webmo-13362/112127/Gau-4528.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 5886 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: C5H9O(+1) CS NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.35516 2 C 1 s Val( 2s) 1.10784 -0.35603 3 C 1 s Ryd( 3s) 0.00025 1.16949 4 C 1 s Ryd( 4s) 0.00002 4.08984 5 C 1 px Val( 2p) 1.12900 -0.23535 6 C 1 px Ryd( 3p) 0.00162 0.41960 7 C 1 py Val( 2p) 1.20014 -0.24931 8 C 1 py Ryd( 3p) 0.00227 0.52892 9 C 1 pz Val( 2p) 1.26156 -0.25868 10 C 1 pz Ryd( 3p) 0.00053 0.47900 11 C 1 dxy Ryd( 3d) 0.00087 2.00028 12 C 1 dxz Ryd( 3d) 0.00134 1.98396 13 C 1 dyz Ryd( 3d) 0.00031 1.60951 14 C 1 dx2y2 Ryd( 3d) 0.00058 1.94159 15 C 1 dz2 Ryd( 3d) 0.00101 1.94291 16 C 2 s Cor( 1s) 2.00000 -10.40933 17 C 2 s Val( 2s) 0.92394 -0.30130 18 C 2 s Ryd( 3s) 0.00050 0.89610 19 C 2 s Ryd( 4s) 0.00007 3.98891 20 C 2 px Val( 2p) 1.12985 -0.23790 21 C 2 px Ryd( 3p) 0.00499 0.81324 22 C 2 py Val( 2p) 1.05633 -0.23857 23 C 2 py Ryd( 3p) 0.00300 0.80008 24 C 2 pz Val( 2p) 1.04973 -0.31003 25 C 2 pz Ryd( 3p) 0.00142 0.49990 26 C 2 dxy Ryd( 3d) 0.00053 2.18809 27 C 2 dxz Ryd( 3d) 0.00077 1.72842 28 C 2 dyz Ryd( 3d) 0.00021 1.69502 29 C 2 dx2y2 Ryd( 3d) 0.00124 2.22111 30 C 2 dz2 Ryd( 3d) 0.00057 2.04991 31 C 3 s Cor( 1s) 2.00000 -10.41064 32 C 3 s Val( 2s) 1.08891 -0.35800 33 C 3 s Ryd( 3s) 0.00041 1.02267 34 C 3 s Ryd( 4s) 0.00004 3.68868 35 C 3 px Val( 2p) 1.12398 -0.21268 36 C 3 px Ryd( 3p) 0.00186 0.43236 37 C 3 py Val( 2p) 1.23078 -0.25391 38 C 3 py Ryd( 3p) 0.00486 0.76589 39 C 3 pz Val( 2p) 0.70612 -0.30484 40 C 3 pz Ryd( 3p) 0.00033 0.38925 41 C 3 dxy Ryd( 3d) 0.00125 2.05911 42 C 3 dxz Ryd( 3d) 0.00063 1.67177 43 C 3 dyz Ryd( 3d) 0.00014 1.49730 44 C 3 dx2y2 Ryd( 3d) 0.00119 2.06635 45 C 3 dz2 Ryd( 3d) 0.00098 1.91421 46 H 4 s Val( 1s) 0.74202 -0.07318 47 H 4 s Ryd( 2s) 0.00083 0.46739 48 H 5 s Val( 1s) 0.74036 -0.07101 49 H 5 s Ryd( 2s) 0.00042 0.46149 50 C 6 s Cor( 1s) 2.00000 -10.53016 51 C 6 s Val( 2s) 0.88527 -0.35876 52 C 6 s Ryd( 3s) 0.00222 0.82776 53 C 6 s Ryd( 4s) 0.00017 3.79923 54 C 6 px Val( 2p) 0.85180 -0.23289 55 C 6 px Ryd( 3p) 0.00902 0.71828 56 C 6 py Val( 2p) 0.96412 -0.25122 57 C 6 py Ryd( 3p) 0.00179 0.53032 58 C 6 pz Val( 2p) 0.64793 -0.34804 59 C 6 pz Ryd( 3p) 0.00043 0.41347 60 C 6 dxy Ryd( 3d) 0.00206 2.18251 61 C 6 dxz Ryd( 3d) 0.00145 1.72989 62 C 6 dyz Ryd( 3d) 0.00134 1.69130 63 C 6 dx2y2 Ryd( 3d) 0.00179 2.18526 64 C 6 dz2 Ryd( 3d) 0.00052 2.02206 65 C 7 s Cor( 1s) 2.00000 -10.39749 66 C 7 s Val( 2s) 1.13104 -0.41443 67 C 7 s Ryd( 3s) 0.00036 1.12947 68 C 7 s Ryd( 4s) 0.00002 4.05563 69 C 7 px Val( 2p) 1.11091 -0.28640 70 C 7 px Ryd( 3p) 0.00200 0.34936 71 C 7 py Val( 2p) 1.25155 -0.30299 72 C 7 py Ryd( 3p) 0.00213 0.55177 73 C 7 pz Val( 2p) 1.27826 -0.31361 74 C 7 pz Ryd( 3p) 0.00031 0.42774 75 C 7 dxy Ryd( 3d) 0.00067 1.85562 76 C 7 dxz Ryd( 3d) 0.00063 1.84747 77 C 7 dyz Ryd( 3d) 0.00081 1.65990 78 C 7 dx2y2 Ryd( 3d) 0.00098 1.98889 79 C 7 dz2 Ryd( 3d) 0.00110 1.87941 80 H 8 s Val( 1s) 0.72338 -0.09001 81 H 8 s Ryd( 2s) 0.00054 0.48042 82 H 9 s Val( 1s) 0.68708 -0.08329 83 H 9 s Ryd( 2s) 0.00035 0.50136 84 H 10 s Val( 1s) 0.68708 -0.08329 85 H 10 s Ryd( 2s) 0.00035 0.50136 86 O 11 s Cor( 1s) 2.00000 -19.44264 87 O 11 s Val( 2s) 1.64419 -0.97936 88 O 11 s Ryd( 3s) 0.00031 1.87637 89 O 11 s Ryd( 4s) 0.00009 3.28040 90 O 11 px Val( 2p) 1.71316 -0.57507 91 O 11 px Ryd( 3p) 0.00233 0.89026 92 O 11 py Val( 2p) 1.51876 -0.55809 93 O 11 py Ryd( 3p) 0.00132 1.14112 94 O 11 pz Val( 2p) 1.68611 -0.55675 95 O 11 pz Ryd( 3p) 0.00059 0.73364 96 O 11 dxy Ryd( 3d) 0.00318 2.14019 97 O 11 dxz Ryd( 3d) 0.00322 1.63972 98 O 11 dyz Ryd( 3d) 0.00010 1.53537 99 O 11 dx2y2 Ryd( 3d) 0.00262 2.00170 100 O 11 dz2 Ryd( 3d) 0.00202 1.90251 101 H 12 s Val( 1s) 0.45510 -0.06921 102 H 12 s Ryd( 2s) 0.00115 0.46185 103 H 13 s Val( 1s) 0.73387 -0.05566 104 H 13 s Ryd( 2s) 0.00057 0.52944 105 H 14 s Val( 1s) 0.72135 -0.03795 106 H 14 s Ryd( 2s) 0.00047 0.51610 107 H 15 s Val( 1s) 0.73387 -0.05566 108 H 15 s Ryd( 2s) 0.00057 0.52944 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70732 2.00000 4.69853 0.00879 6.70732 C 2 -0.17316 2.00000 4.15986 0.01330 6.17316 C 3 -0.16147 2.00000 4.14978 0.01169 6.16147 H 4 0.25715 0.00000 0.74202 0.00083 0.74285 H 5 0.25922 0.00000 0.74036 0.00042 0.74078 C 6 0.63011 2.00000 3.34911 0.02078 5.36989 C 7 -0.78078 2.00000 4.77176 0.00903 6.78078 H 8 0.27608 0.00000 0.72338 0.00054 0.72392 H 9 0.31257 0.00000 0.68708 0.00035 0.68743 H 10 0.31257 0.00000 0.68708 0.00035 0.68743 O 11 -0.57801 2.00000 6.56222 0.01578 8.57801 H 12 0.54375 0.00000 0.45510 0.00115 0.45625 H 13 0.26556 0.00000 0.73387 0.00057 0.73444 H 14 0.27818 0.00000 0.72135 0.00047 0.72182 H 15 0.26556 0.00000 0.73387 0.00057 0.73444 ==================================================================== * Total * 1.00000 11.99999 33.91538 0.08463 46.00000 Natural Population --------------------------------------------------------- Core 11.99999 ( 99.9999% of 12) Valence 33.91538 ( 99.7511% of 34) Natural Minimal Basis 45.91537 ( 99.8160% of 46) Natural Rydberg Basis 0.08463 ( 0.1840% of 46) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.92)2p( 3.24)3p( 0.01) C 3 [core]2s( 1.09)2p( 3.06)3p( 0.01) H 4 1s( 0.74) H 5 1s( 0.74) C 6 [core]2s( 0.89)2p( 2.46)3p( 0.01)3d( 0.01) C 7 [core]2s( 1.13)2p( 3.64) H 8 1s( 0.72) H 9 1s( 0.69) H 10 1s( 0.69) O 11 [core]2s( 1.64)2p( 4.92)3d( 0.01) H 12 1s( 0.46) H 13 1s( 0.73) H 14 1s( 0.72) H 15 1s( 0.73) 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 44.73489 1.26511 6 15 0 2 1 2 2 2 1.74 44.73489 1.26511 6 15 0 2 1 2 3 2 1.72 45.40473 0.59527 6 16 0 1 0 1 4 2 1.68 45.10398 0.89602 6 15 0 2 0 1 5 2 1.57 45.10398 0.89602 6 15 0 2 0 1 6 2 1.54 44.65969 1.34031 6 14 0 3 0 2 7 2 1.40 44.65969 1.34031 6 14 0 3 0 2 8 2 1.72 45.40473 0.59527 6 16 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99999 (100.000% of 12) Valence Lewis 33.40475 ( 98.249% of 34) ================== ============================= Total Lewis 45.40473 ( 98.706% of 46) ----------------------------------------------------- Valence non-Lewis 0.54925 ( 1.194% of 46) Rydberg non-Lewis 0.04602 ( 0.100% of 46) ================== ============================= Total non-Lewis 0.59527 ( 1.294% of 46) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 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 5. (2.00000) CR ( 1) C 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 6. (2.00000) CR ( 1) O 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97456) LP ( 1) O 11 s( 38.91%)p 1.57( 60.99%)d 0.00( 0.10%) 0.0000 0.6238 0.0047 -0.0010 -0.7521 0.0058 -0.2100 0.0091 0.0000 0.0000 -0.0136 0.0000 0.0000 -0.0266 0.0121 8. (1.98016) BD ( 1) C 1- C 2 ( 46.69%) 0.6833* C 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) 0.0000 0.5216 0.0093 0.0028 -0.6745 -0.0114 0.5216 -0.0001 0.0000 0.0000 -0.0221 0.0000 0.0000 0.0047 -0.0130 ( 53.31%) 0.7302* C 2 s( 33.50%)p 1.98( 66.46%)d 0.00( 0.03%) 0.0000 0.5788 0.0078 0.0020 0.6559 -0.0140 -0.4839 -0.0047 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0065 -0.0131 9. (1.97844) BD ( 1) C 1- H 13 ( 63.13%) 0.7945* C 1 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.08%) 0.0000 0.4904 -0.0034 -0.0006 0.4884 0.0084 0.1419 -0.0213 0.7067 -0.0013 0.0049 0.0213 0.0102 0.0057 0.0146 ( 36.87%) 0.6072* H 13 s(100.00%) 1.0000 0.0007 10. (1.98638) BD ( 1) C 1- H 14 ( 63.79%) 0.7987* C 1 s( 24.63%)p 3.06( 75.29%)d 0.00( 0.08%) 0.0000 0.4963 -0.0002 -0.0009 -0.2575 0.0211 -0.8283 0.0022 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0169 -0.0151 ( 36.21%) 0.6017* H 14 s(100.00%) 1.0000 0.0001 11. (1.97844) BD ( 1) C 1- H 15 ( 63.13%) 0.7945* C 1 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.08%) 0.0000 0.4904 -0.0034 -0.0006 0.4884 0.0084 0.1419 -0.0213 -0.7067 0.0013 0.0049 -0.0213 -0.0102 0.0057 0.0146 ( 36.87%) 0.6072* H 15 s(100.00%) 1.0000 0.0007 12. (1.98626) BD ( 1) C 2- C 3 ( 52.71%) 0.7260* C 2 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.05%) 0.0000 0.6010 -0.0080 -0.0018 -0.7443 -0.0115 -0.2892 -0.0230 0.0000 0.0000 0.0087 0.0000 0.0000 0.0163 -0.0134 ( 47.29%) 0.6877* C 3 s( 38.38%)p 1.60( 61.53%)d 0.00( 0.09%) 0.0000 0.6194 -0.0146 0.0025 0.7329 0.0194 0.2790 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0181 -0.0168 13. (1.72026) BD ( 2) C 2- C 3 ( 60.20%) 0.7759* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0183 0.0000 -0.0215 0.0091 0.0000 0.0000 ( 39.80%) 0.6309* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0116 0.0000 0.0302 0.0138 0.0000 0.0000 14. (1.97683) BD ( 1) C 2- C 6 ( 49.38%) 0.7027* C 2 s( 30.28%)p 2.30( 69.64%)d 0.00( 0.07%) 0.0000 0.5503 -0.0012 0.0000 0.1234 0.0035 0.8254 0.0018 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0214 -0.0160 ( 50.62%) 0.7115* C 6 s( 37.72%)p 1.65( 62.23%)d 0.00( 0.05%) 0.0000 0.6141 0.0081 -0.0020 -0.1245 -0.0024 -0.7787 0.0200 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0182 -0.0098 15. (1.98687) BD ( 1) C 3- H 4 ( 62.87%) 0.7929* C 3 s( 30.96%)p 2.23( 68.94%)d 0.00( 0.09%) 0.0000 0.5564 0.0067 -0.0007 -0.6607 -0.0153 0.5020 -0.0253 0.0000 0.0000 -0.0249 0.0000 0.0000 0.0040 -0.0174 ( 37.13%) 0.6094* H 4 s(100.00%) 1.0000 0.0018 16. (1.98646) BD ( 1) C 3- H 5 ( 62.89%) 0.7931* C 3 s( 30.58%)p 2.27( 69.33%)d 0.00( 0.09%) 0.0000 0.5529 0.0048 -0.0014 -0.1553 -0.0242 -0.8176 0.0082 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0239 -0.0173 ( 37.11%) 0.6091* H 5 s(100.00%) 1.0000 0.0010 17. (1.99081) BD ( 1) C 6- C 7 ( 51.55%) 0.7180* C 6 s( 36.49%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 0.6040 0.0102 0.0019 0.7088 -0.0136 0.3633 0.0008 0.0000 0.0000 0.0174 0.0000 0.0000 0.0098 -0.0103 ( 48.45%) 0.6960* C 7 s( 26.88%)p 2.72( 73.03%)d 0.00( 0.08%) 0.0000 0.5184 -0.0108 0.0022 -0.7831 -0.0183 -0.3416 0.0036 0.0000 0.0000 0.0192 0.0000 0.0000 0.0172 -0.0133 18. (1.99602) BD ( 1) C 6- O 11 ( 31.81%) 0.5640* C 6 s( 25.70%)p 2.88( 74.08%)d 0.01( 0.22%) 0.0000 0.5057 -0.0355 0.0019 -0.6918 -0.0403 0.5095 0.0319 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0119 -0.0215 ( 68.19%) 0.8258* O 11 s( 39.00%)p 1.56( 60.81%)d 0.00( 0.18%) 0.0000 0.6245 -0.0001 0.0051 0.6412 0.0026 -0.4438 -0.0030 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0211 -0.0244 19. (1.99006) BD ( 2) C 6- O 11 ( 18.29%) 0.4277* C 6 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0122 0.0000 -0.0525 0.0396 0.0000 0.0000 ( 81.71%) 0.9039* O 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0005 0.0000 0.0442 -0.0003 0.0000 0.0000 20. (1.98482) BD ( 1) C 7- H 8 ( 63.68%) 0.7980* C 7 s( 25.42%)p 2.93( 74.50%)d 0.00( 0.08%) 0.0000 0.5042 0.0007 -0.0008 -0.0432 0.0249 0.8617 -0.0051 0.0000 0.0000 -0.0076 0.0000 0.0000 -0.0219 -0.0162 ( 36.32%) 0.6027* H 8 s(100.00%) 1.0000 0.0003 21. (1.95052) BD ( 1) C 7- H 9 ( 64.96%) 0.8060* C 7 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 0.4882 0.0038 -0.0005 0.4375 0.0112 -0.2637 0.0176 0.7067 -0.0041 -0.0072 0.0143 -0.0176 0.0016 0.0147 ( 35.04%) 0.5919* H 9 s(100.00%) 1.0000 0.0005 22. (1.95052) BD ( 1) C 7- H 10 ( 64.96%) 0.8060* C 7 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 0.4882 0.0038 -0.0005 0.4375 0.0112 -0.2637 0.0176 -0.7067 0.0041 -0.0072 -0.0143 0.0176 0.0016 0.0147 ( 35.04%) 0.5919* H 10 s(100.00%) 1.0000 0.0005 23. (1.98732) BD ( 1) O 11- H 12 ( 77.53%) 0.8805* O 11 s( 22.02%)p 3.53( 77.78%)d 0.01( 0.20%) 0.0000 0.4692 -0.0085 -0.0038 0.1460 -0.0295 0.8691 0.0144 0.0000 0.0000 0.0333 0.0000 0.0000 -0.0180 -0.0242 ( 22.47%) 0.4741* H 12 s(100.00%) 1.0000 -0.0064 ---------------- non-Lewis ---------------------------------------------------- 24. (0.01618) BD*( 1) C 1- C 2 ( 53.31%) 0.7302* C 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) 0.0000 -0.5216 -0.0093 -0.0028 0.6745 0.0114 -0.5216 0.0001 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0047 0.0130 ( 46.69%) -0.6833* C 2 s( 33.50%)p 1.98( 66.46%)d 0.00( 0.03%) 0.0000 -0.5788 -0.0078 -0.0020 -0.6559 0.0140 0.4839 0.0047 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0065 0.0131 25. (0.00687) BD*( 1) C 1- H 13 ( 36.87%) 0.6072* C 1 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.08%) 0.0000 -0.4904 0.0034 0.0006 -0.4884 -0.0084 -0.1419 0.0213 -0.7067 0.0013 -0.0049 -0.0213 -0.0102 -0.0057 -0.0146 ( 63.13%) -0.7945* H 13 s(100.00%) -1.0000 -0.0007 26. (0.00327) BD*( 1) C 1- H 14 ( 36.21%) 0.6017* C 1 s( 24.63%)p 3.06( 75.29%)d 0.00( 0.08%) 0.0000 -0.4963 0.0002 0.0009 0.2575 -0.0211 0.8283 -0.0022 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0169 0.0151 ( 63.79%) -0.7987* H 14 s(100.00%) -1.0000 -0.0001 27. (0.00687) BD*( 1) C 1- H 15 ( 36.87%) 0.6072* C 1 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.08%) 0.0000 -0.4904 0.0034 0.0006 -0.4884 -0.0084 -0.1419 0.0213 0.7067 -0.0013 -0.0049 0.0213 0.0102 -0.0057 -0.0146 ( 63.13%) -0.7945* H 15 s(100.00%) -1.0000 -0.0007 28. (0.01312) BD*( 1) C 2- C 3 ( 47.29%) 0.6877* C 2 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.05%) 0.0000 -0.6010 0.0080 0.0018 0.7443 0.0115 0.2892 0.0230 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0163 0.0134 ( 52.71%) -0.7260* C 3 s( 38.38%)p 1.60( 61.53%)d 0.00( 0.09%) 0.0000 -0.6194 0.0146 -0.0025 -0.7329 -0.0194 -0.2790 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0181 0.0168 29. (0.03715) BD*( 2) C 2- C 3 ( 39.80%) 0.6309* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0183 0.0000 0.0215 -0.0091 0.0000 0.0000 ( 60.20%) -0.7759* C 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0116 0.0000 -0.0302 -0.0138 0.0000 0.0000 30. (0.03995) BD*( 1) C 2- C 6 ( 50.62%) 0.7115* C 2 s( 30.28%)p 2.30( 69.64%)d 0.00( 0.07%) 0.0000 -0.5503 0.0012 0.0000 -0.1234 -0.0035 -0.8254 -0.0018 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0214 0.0160 ( 49.38%) -0.7027* C 6 s( 37.72%)p 1.65( 62.23%)d 0.00( 0.05%) 0.0000 -0.6141 -0.0081 0.0020 0.1245 0.0024 0.7787 -0.0200 0.0000 0.0000 -0.0086 0.0000 0.0000 0.0182 0.0098 31. (0.00676) BD*( 1) C 3- H 4 ( 37.13%) 0.6094* C 3 s( 30.96%)p 2.23( 68.94%)d 0.00( 0.09%) 0.0000 -0.5564 -0.0067 0.0007 0.6607 0.0153 -0.5020 0.0253 0.0000 0.0000 0.0249 0.0000 0.0000 -0.0040 0.0174 ( 62.87%) -0.7929* H 4 s(100.00%) -1.0000 -0.0018 32. (0.00519) BD*( 1) C 3- H 5 ( 37.11%) 0.6091* C 3 s( 30.58%)p 2.27( 69.33%)d 0.00( 0.09%) 0.0000 -0.5529 -0.0048 0.0014 0.1553 0.0242 0.8176 -0.0082 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0239 0.0173 ( 62.89%) -0.7931* H 5 s(100.00%) -1.0000 -0.0010 33. (0.01976) BD*( 1) C 6- C 7 ( 48.45%) 0.6960* C 6 s( 36.49%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 0.6040 0.0102 0.0019 0.7088 -0.0136 0.3633 0.0008 0.0000 0.0000 0.0174 0.0000 0.0000 0.0098 -0.0103 ( 51.55%) -0.7180* C 7 s( 26.88%)p 2.72( 73.03%)d 0.00( 0.08%) 0.0000 0.5184 -0.0108 0.0022 -0.7831 -0.0183 -0.3416 0.0036 0.0000 0.0000 0.0192 0.0000 0.0000 0.0172 -0.0133 34. (0.02224) BD*( 1) C 6- O 11 ( 68.19%) 0.8258* C 6 s( 25.70%)p 2.88( 74.08%)d 0.01( 0.22%) 0.0000 0.5057 -0.0355 0.0019 -0.6918 -0.0403 0.5095 0.0319 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0119 -0.0215 ( 31.81%) -0.5640* O 11 s( 39.00%)p 1.56( 60.81%)d 0.00( 0.18%) 0.0000 0.6245 -0.0001 0.0051 0.6412 0.0026 -0.4438 -0.0030 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0211 -0.0244 35. (0.34602) BD*( 2) C 6- O 11 ( 81.71%) 0.9039* C 6 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0122 0.0000 -0.0525 0.0396 0.0000 0.0000 ( 18.29%) -0.4277* O 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0005 0.0000 0.0442 -0.0003 0.0000 0.0000 36. (0.00382) BD*( 1) C 7- H 8 ( 36.32%) 0.6027* C 7 s( 25.42%)p 2.93( 74.50%)d 0.00( 0.08%) 0.0000 -0.5042 -0.0007 0.0008 0.0432 -0.0249 -0.8617 0.0051 0.0000 0.0000 0.0076 0.0000 0.0000 0.0219 0.0162 ( 63.68%) -0.7980* H 8 s(100.00%) -1.0000 -0.0003 37. (0.00557) BD*( 1) C 7- H 9 ( 35.04%) 0.5919* C 7 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 -0.4882 -0.0038 0.0005 -0.4375 -0.0112 0.2637 -0.0176 -0.7067 0.0041 0.0072 -0.0143 0.0176 -0.0016 -0.0147 ( 64.96%) -0.8060* H 9 s(100.00%) -1.0000 -0.0005 38. (0.00557) BD*( 1) C 7- H 10 ( 35.04%) 0.5919* C 7 s( 23.83%)p 3.19( 76.09%)d 0.00( 0.08%) 0.0000 -0.4882 -0.0038 0.0005 -0.4375 -0.0112 0.2637 -0.0176 0.7067 -0.0041 0.0072 0.0143 -0.0176 -0.0016 -0.0147 ( 64.96%) -0.8060* H 10 s(100.00%) -1.0000 -0.0005 39. (0.01090) BD*( 1) O 11- H 12 ( 22.47%) 0.4741* O 11 s( 22.02%)p 3.53( 77.78%)d 0.01( 0.20%) 0.0000 -0.4692 0.0085 0.0038 -0.1460 0.0295 -0.8691 -0.0144 0.0000 0.0000 -0.0333 0.0000 0.0000 0.0180 0.0242 ( 77.53%) -0.8805* H 12 s(100.00%) -1.0000 0.0064 40. (0.00189) RY ( 1) C 1 s( 0.05%)p99.99( 94.43%)d99.99( 5.53%) 0.0000 0.0072 0.0194 -0.0071 0.0130 0.6045 0.0232 0.7603 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.2295 -0.0507 41. (0.00081) RY ( 2) C 1 s( 0.00%)p 1.00( 65.15%)d 0.53( 34.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.8070 0.0000 -0.5548 0.2016 0.0000 0.0000 42. (0.00030) RY ( 3) C 1 s( 43.19%)p 1.11( 48.06%)d 0.20( 8.75%) 0.0000 0.0147 0.6464 -0.1176 0.0181 -0.5233 -0.0077 0.4543 0.0000 0.0000 0.2133 0.0000 0.0000 0.1957 -0.0606 43. (0.00004) RY ( 4) C 1 s( 35.70%)p 1.18( 42.18%)d 0.62( 22.13%) 44. (0.00001) RY ( 5) C 1 s( 51.89%)p 0.18( 9.14%)d 0.75( 38.97%) 45. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 23.36%)d 3.28( 76.64%) 46. (0.00000) RY ( 7) C 1 s( 0.50%)p 7.88( 3.90%)d99.99( 95.60%) 47. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 11.60%)d 7.62( 88.40%) 48. (0.00000) RY ( 9) C 1 s( 65.08%)p 0.03( 2.02%)d 0.51( 32.91%) 49. (0.00000) RY (10) C 1 s( 3.65%)p 0.12( 0.43%)d26.26( 95.92%) 50. (0.00514) RY ( 1) C 2 s( 0.14%)p99.99( 97.13%)d19.17( 2.73%) 0.0000 0.0065 -0.0065 0.0366 0.0074 0.9174 -0.0094 -0.3600 0.0000 0.0000 0.1646 0.0000 0.0000 -0.0118 0.0082 51. (0.00240) RY ( 2) C 2 s( 1.70%)p49.59( 84.40%)d 8.17( 13.90%) 0.0000 0.0180 0.1071 0.0722 -0.0118 0.3607 -0.0035 0.8448 0.0000 0.0000 -0.1518 0.0000 0.0000 0.3399 0.0219 52. (0.00156) RY ( 3) C 2 s( 0.00%)p 1.00( 76.71%)d 0.30( 23.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 0.8754 0.0000 0.4660 -0.1256 0.0000 0.0000 53. (0.00037) RY ( 4) C 2 s( 74.87%)p 0.06( 4.69%)d 0.27( 20.44%) 0.0000 -0.0044 0.8439 -0.1912 0.0006 -0.0855 0.0151 -0.1984 0.0000 0.0000 0.1506 0.0000 0.0000 0.4262 -0.0022 54. (0.00031) RY ( 5) C 2 s( 25.76%)p 0.13( 3.26%)d 2.76( 70.99%) 0.0000 0.0031 0.5044 0.0563 -0.0201 0.1050 -0.0198 0.1441 0.0000 0.0000 -0.3132 0.0000 0.0000 -0.7743 -0.1104 55. (0.00015) RY ( 6) C 2 s( 0.00%)p 1.00( 12.75%)d 6.84( 87.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.3569 0.0000 -0.4490 0.8191 0.0000 0.0000 56. (0.00011) RY ( 7) C 2 s( 2.27%)p 3.59( 8.14%)d39.54( 89.59%) 0.0000 0.0048 0.0683 0.1340 0.0041 -0.0621 -0.0142 0.2781 0.0000 0.0000 0.9031 0.0000 0.0000 -0.2764 0.0633 57. (0.00003) RY ( 8) C 2 s( 94.38%)p 0.03( 2.45%)d 0.03( 3.17%) 58. (0.00002) RY ( 9) C 2 s( 0.00%)p 1.00( 10.60%)d 8.44( 89.40%) 59. (0.00000) RY (10) C 2 s( 0.96%)p 0.01( 0.01%)d99.99( 99.03%) 60. (0.00457) RY ( 1) C 3 s( 1.21%)p77.91( 94.23%)d 3.77( 4.56%) 0.0000 -0.0064 0.1036 0.0363 0.0123 0.2091 -0.0277 -0.9475 0.0000 0.0000 -0.1486 0.0000 0.0000 0.1528 0.0121 61. (0.00035) RY ( 2) C 3 s( 12.17%)p 7.03( 85.61%)d 0.18( 2.22%) 0.0000 -0.0093 0.3460 0.0436 0.0329 -0.9042 0.0179 -0.1928 0.0000 0.0000 0.0896 0.0000 0.0000 -0.1173 0.0206 62. (0.00020) RY ( 3) C 3 s( 0.00%)p 1.00( 94.99%)d 0.05( 5.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.9746 0.0000 0.2238 0.0041 0.0000 0.0000 63. (0.00010) RY ( 4) C 3 s( 47.49%)p 0.14( 6.68%)d 0.97( 45.83%) 0.0000 0.0064 0.4681 0.5057 -0.0214 0.2553 0.0045 0.0336 0.0000 0.0000 0.6673 0.0000 0.0000 0.0657 0.0932 64. (0.00004) RY ( 5) C 3 s( 13.15%)p 0.40( 5.31%)d 6.20( 81.54%) 65. (0.00001) RY ( 6) C 3 s( 54.03%)p 0.15( 7.98%)d 0.70( 37.99%) 66. (0.00001) RY ( 7) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 67. (0.00000) RY ( 8) C 3 s( 46.67%)p 0.01( 0.33%)d 1.14( 53.00%) 68. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 5.10%)d18.60( 94.90%) 69. (0.00000) RY (10) C 3 s( 25.36%)p 0.00( 0.06%)d 2.94( 74.58%) 70. (0.00084) RY ( 1) H 4 s(100.00%) -0.0018 1.0000 71. (0.00043) RY ( 1) H 5 s(100.00%) -0.0010 1.0000 72. (0.00857) RY ( 1) C 6 s( 10.77%)p 8.24( 88.72%)d 0.05( 0.52%) 0.0000 0.0341 0.3218 0.0543 -0.0303 0.9344 0.0273 -0.1112 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0678 0.0238 73. (0.00336) RY ( 2) C 6 s( 0.00%)p 1.00( 4.92%)d19.32( 95.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0659 -0.2118 0.0000 -0.6620 0.7159 0.0000 0.0000 74. (0.00177) RY ( 3) C 6 s( 13.15%)p 1.26( 16.61%)d 5.34( 70.24%) 0.0000 0.0071 0.3624 -0.0114 -0.0311 -0.2184 -0.0070 -0.3427 0.0000 0.0000 0.3813 0.0000 0.0000 0.7463 0.0013 75. (0.00113) RY ( 4) C 6 s( 8.21%)p 0.12( 0.96%)d11.06( 90.83%) 0.0000 0.0080 0.2834 0.0421 -0.0390 -0.0667 0.0345 -0.0492 0.0000 0.0000 0.7566 0.0000 0.0000 -0.5671 0.1191 76. (0.00098) RY ( 5) C 6 s( 0.00%)p 1.00( 32.63%)d 2.06( 67.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.5712 0.0000 0.5110 0.6423 0.0000 0.0000 77. (0.00046) RY ( 6) C 6 s( 2.48%)p33.61( 83.46%)d 5.66( 14.06%) 0.0000 0.0252 -0.1042 0.1155 -0.0086 -0.0655 -0.0014 -0.9112 0.0000 0.0000 -0.2458 0.0000 0.0000 -0.2604 0.1111 78. (0.00028) RY ( 7) C 6 s( 81.41%)p 0.03( 2.78%)d 0.19( 15.81%) 0.0000 0.0007 -0.6239 0.6518 0.0022 0.1662 -0.0083 -0.0098 0.0000 0.0000 0.3525 0.0000 0.0000 0.1771 -0.0502 79. (0.00002) RY ( 8) C 6 s( 69.61%)p 0.10( 6.89%)d 0.34( 23.50%) 80. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 62.88%)d 0.59( 37.12%) 81. (0.00000) RY (10) C 6 s( 14.46%)p 0.06( 0.82%)d 5.86( 84.72%) 82. (0.00186) RY ( 1) C 7 s( 1.35%)p70.33( 95.12%)d 2.61( 3.53%) 0.0000 0.0063 0.1111 -0.0338 -0.0025 0.5229 -0.0287 -0.8227 0.0000 0.0000 0.0579 0.0000 0.0000 -0.1733 -0.0438 83. (0.00038) RY ( 2) C 7 s( 0.00%)p 1.00( 70.27%)d 0.42( 29.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.8382 0.0000 -0.5255 -0.1456 0.0000 0.0000 84. (0.00037) RY ( 3) C 7 s( 47.98%)p 0.99( 47.73%)d 0.09( 4.30%) 0.0000 -0.0134 0.6853 0.0998 -0.0224 0.5401 -0.0027 0.4302 0.0000 0.0000 0.1923 0.0000 0.0000 0.0586 0.0506 85. (0.00012) RY ( 4) C 7 s( 9.50%)p 2.09( 19.86%)d 7.43( 70.63%) 0.0000 0.0085 0.2264 0.2091 0.0203 -0.4333 0.0009 -0.1023 0.0000 0.0000 0.6951 0.0000 0.0000 -0.4668 -0.0731 86. (0.00004) RY ( 5) C 7 s( 0.00%)p 1.00( 19.49%)d 4.13( 80.51%) 87. (0.00003) RY ( 6) C 7 s( 44.66%)p 0.65( 28.93%)d 0.59( 26.41%) 88. (0.00001) RY ( 7) C 7 s( 26.83%)p 0.07( 1.84%)d 2.66( 71.34%) 89. (0.00000) RY ( 8) C 7 s( 36.15%)p 0.08( 2.82%)d 1.69( 61.03%) 90. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 10.34%)d 8.67( 89.66%) 91. (0.00000) RY (10) C 7 s( 33.56%)p 0.12( 3.89%)d 1.86( 62.54%) 92. (0.00054) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 93. (0.00035) RY ( 1) H 9 s(100.00%) -0.0005 1.0000 94. (0.00035) RY ( 1) H 10 s(100.00%) -0.0005 1.0000 95. (0.00196) RY ( 1) O 11 s( 4.92%)p17.99( 88.55%)d 1.33( 6.53%) 0.0000 0.0042 0.2216 -0.0080 0.0044 0.7009 0.0165 0.6277 0.0000 0.0000 0.0661 0.0000 0.0000 0.2412 0.0526 96. (0.00071) RY ( 2) O 11 s( 0.00%)p 1.00( 83.57%)d 0.20( 16.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.9141 0.0000 0.1860 -0.3601 0.0000 0.0000 97. (0.00011) RY ( 3) O 11 s( 75.11%)p 0.30( 22.24%)d 0.04( 2.65%) 0.0000 -0.0005 0.7492 -0.4357 0.0045 -0.4388 -0.0088 0.1725 0.0000 0.0000 0.0388 0.0000 0.0000 0.0839 0.1339 98. (0.00006) RY ( 4) O 11 s( 11.38%)p 3.54( 40.22%)d 4.25( 48.40%) 99. (0.00003) RY ( 5) O 11 s( 5.90%)p 4.24( 24.98%)d11.72( 69.12%) 100. (0.00002) RY ( 6) O 11 s( 0.00%)p 1.00( 5.11%)d18.58( 94.89%) 101. (0.00001) RY ( 7) O 11 s( 57.51%)p 0.07( 4.20%)d 0.67( 38.29%) 102. (0.00000) RY ( 8) O 11 s( 0.00%)p 1.00( 11.52%)d 7.68( 88.48%) 103. (0.00000) RY ( 9) O 11 s( 3.99%)p 4.07( 16.25%)d19.99( 79.76%) 104. (0.00000) RY (10) O 11 s( 41.25%)p 0.10( 3.98%)d 1.33( 54.77%) 105. (0.00117) RY ( 1) H 12 s(100.00%) 0.0064 1.0000 106. (0.00057) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 107. (0.00047) RY ( 1) H 14 s(100.00%) -0.0001 1.0000 108. (0.00057) RY ( 1) H 15 s(100.00%) -0.0007 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 =============================================================================== 7. LP ( 1) O 11 -- -- 90.0 197.3 -- -- -- -- 13. BD ( 2) C 2- C 3 90.0 200.3 0.9 156.6 89.3 1.2 25.2 88.8 14. BD ( 1) C 2- C 6 90.0 82.2 -- -- -- 90.0 260.6 1.6 17. BD ( 1) C 6- C 7 90.0 24.6 90.0 26.6 2.0 90.0 203.5 1.1 18. BD ( 1) C 6- O 11 90.0 144.6 -- -- -- 90.0 325.6 1.0 19. BD ( 2) C 6- O 11 90.0 144.6 177.4 142.4 87.4 179.5 3.3 89.6 21. BD ( 1) C 7- H 9 37.0 328.7 35.9 328.3 1.1 -- -- -- 22. BD ( 1) C 7- H 10 143.0 328.7 144.1 328.3 1.1 -- -- -- 23. BD ( 1) O 11- H 12 90.0 77.8 90.0 80.3 2.5 -- -- -- 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 7. LP ( 1) O 11 30. BD*( 1) C 2- C 6 1.31 1.01 0.032 7. LP ( 1) O 11 31. BD*( 1) C 3- H 4 0.51 1.03 0.020 7. LP ( 1) O 11 33. BD*( 1) C 6- C 7 6.66 0.94 0.070 7. LP ( 1) O 11 72. RY ( 1) C 6 3.27 1.39 0.060 7. LP ( 1) O 11 74. RY ( 3) C 6 0.79 2.54 0.040 8. BD ( 1) C 1- C 2 28. BD*( 1) C 2- C 3 2.05 1.14 0.043 8. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 6 0.83 1.00 0.026 8. BD ( 1) C 1- C 2 31. BD*( 1) C 3- H 4 1.74 1.02 0.038 8. BD ( 1) C 1- C 2 34. BD*( 1) C 6- O 11 2.86 0.92 0.046 8. BD ( 1) C 1- C 2 60. RY ( 1) C 3 0.95 1.64 0.035 9. BD ( 1) C 1- H 13 28. BD*( 1) C 2- C 3 1.61 1.05 0.037 9. BD ( 1) C 1- H 13 29. BD*( 2) C 2- C 3 3.62 0.48 0.037 9. BD ( 1) C 1- H 13 52. RY ( 3) C 2 0.73 1.42 0.029 10. BD ( 1) C 1- H 14 30. BD*( 1) C 2- C 6 4.58 0.90 0.057 11. BD ( 1) C 1- H 15 28. BD*( 1) C 2- C 3 1.61 1.05 0.037 11. BD ( 1) C 1- H 15 29. BD*( 2) C 2- C 3 3.62 0.48 0.037 11. BD ( 1) C 1- H 15 52. RY ( 3) C 2 0.73 1.42 0.029 12. BD ( 1) C 2- C 3 24. BD*( 1) C 1- C 2 2.06 1.05 0.041 12. BD ( 1) C 2- C 3 30. BD*( 1) C 2- C 6 1.57 1.09 0.037 12. BD ( 1) C 2- C 3 31. BD*( 1) C 3- H 4 0.53 1.12 0.022 12. BD ( 1) C 2- C 3 32. BD*( 1) C 3- H 5 0.52 1.12 0.021 12. BD ( 1) C 2- C 3 33. BD*( 1) C 6- C 7 2.11 1.02 0.041 12. BD ( 1) C 2- C 3 72. RY ( 1) C 6 1.50 1.48 0.042 13. BD ( 2) C 2- C 3 25. BD*( 1) C 1- H 13 2.88 0.75 0.041 13. BD ( 2) C 2- C 3 27. BD*( 1) C 1- H 15 2.88 0.75 0.041 13. BD ( 2) C 2- C 3 29. BD*( 2) C 2- C 3 3.22 0.30 0.028 13. BD ( 2) C 2- C 3 35. BD*( 2) C 6- O 11 51.61 0.19 0.089 13. BD ( 2) C 2- C 3 41. RY ( 2) C 1 0.87 1.47 0.032 13. BD ( 2) C 2- C 3 73. RY ( 2) C 6 0.66 2.15 0.034 13. BD ( 2) C 2- C 3 80. RY ( 9) C 6 0.75 1.34 0.028 14. BD ( 1) C 2- C 6 24. BD*( 1) C 1- C 2 0.68 1.05 0.024 14. BD ( 1) C 2- C 6 26. BD*( 1) C 1- H 14 0.54 1.13 0.022 14. BD ( 1) C 2- C 6 28. BD*( 1) C 2- C 3 1.48 1.24 0.038 14. BD ( 1) C 2- C 6 32. BD*( 1) C 3- H 5 1.32 1.12 0.034 14. BD ( 1) C 2- C 6 33. BD*( 1) C 6- C 7 0.61 1.02 0.022 14. BD ( 1) C 2- C 6 36. BD*( 1) C 7- H 8 0.78 1.08 0.026 14. BD ( 1) C 2- C 6 39. BD*( 1) O 11- H 12 2.58 1.01 0.046 14. BD ( 1) C 2- C 6 40. RY ( 1) C 1 0.51 1.49 0.025 14. BD ( 1) C 2- C 6 60. RY ( 1) C 3 1.87 1.74 0.051 14. BD ( 1) C 2- C 6 82. RY ( 1) C 7 0.83 1.44 0.031 14. BD ( 1) C 2- C 6 95. RY ( 1) O 11 0.77 1.90 0.034 15. BD ( 1) C 3- H 4 24. BD*( 1) C 1- C 2 5.12 0.91 0.061 15. BD ( 1) C 3- H 4 30. BD*( 1) C 2- C 6 0.74 0.96 0.024 15. BD ( 1) C 3- H 4 51. RY ( 2) C 2 1.69 1.66 0.047 16. BD ( 1) C 3- H 5 30. BD*( 1) C 2- C 6 5.44 0.95 0.064 16. BD ( 1) C 3- H 5 50. RY ( 1) C 2 1.08 1.65 0.038 17. BD ( 1) C 6- C 7 28. BD*( 1) C 2- C 3 1.92 1.22 0.043 17. BD ( 1) C 6- C 7 30. BD*( 1) C 2- C 6 1.01 1.08 0.029 17. BD ( 1) C 6- C 7 50. RY ( 1) C 2 2.38 1.78 0.058 17. BD ( 1) C 6- C 7 95. RY ( 1) O 11 0.61 1.89 0.030 18. BD ( 1) C 6- O 11 24. BD*( 1) C 1- C 2 1.28 1.34 0.037 18. BD ( 1) C 6- O 11 50. RY ( 1) C 2 0.81 2.09 0.037 19. BD ( 2) C 6- O 11 29. BD*( 2) C 2- C 3 2.00 0.48 0.028 19. BD ( 2) C 6- O 11 37. BD*( 1) C 7- H 9 0.86 0.89 0.025 19. BD ( 2) C 6- O 11 38. BD*( 1) C 7- H 10 0.86 0.89 0.025 20. BD ( 1) C 7- H 8 30. BD*( 1) C 2- C 6 3.80 0.96 0.054 20. BD ( 1) C 7- H 8 34. BD*( 1) C 6- O 11 1.41 0.88 0.031 20. BD ( 1) C 7- H 8 39. BD*( 1) O 11- H 12 0.57 0.87 0.020 21. BD ( 1) C 7- H 9 34. BD*( 1) C 6- O 11 2.25 0.87 0.040 21. BD ( 1) C 7- H 9 35. BD*( 2) C 6- O 11 8.82 0.41 0.054 22. BD ( 1) C 7- H 10 34. BD*( 1) C 6- O 11 2.25 0.87 0.040 22. BD ( 1) C 7- H 10 35. BD*( 2) C 6- O 11 8.82 0.41 0.054 23. BD ( 1) O 11- H 12 30. BD*( 1) C 2- C 6 4.98 1.21 0.069 23. BD ( 1) O 11- H 12 33. BD*( 1) C 6- C 7 0.53 1.14 0.022 23. BD ( 1) O 11- H 12 72. RY ( 1) C 6 1.59 1.59 0.045 23. BD ( 1) O 11- H 12 74. RY ( 3) C 6 0.54 2.74 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H9O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.35516 2. CR ( 1) C 2 2.00000 -10.40933 3. CR ( 1) C 3 2.00000 -10.41064 4. CR ( 1) C 6 2.00000 -10.53016 5. CR ( 1) C 7 2.00000 -10.39749 6. CR ( 1) O 11 2.00000 -19.44264 7. LP ( 1) O 11 1.97456 -0.73292 33(v),72(v),30(v),74(v) 31(r) 8. BD ( 1) C 1- C 2 1.98016 -0.72517 34(v),28(g),31(v),60(v) 30(g) 9. BD ( 1) C 1- H 13 1.97844 -0.63513 29(v),28(v),52(v) 10. BD ( 1) C 1- H 14 1.98638 -0.63174 30(v) 11. BD ( 1) C 1- H 15 1.97844 -0.63513 29(v),28(v),52(v) 12. BD ( 1) C 2- C 3 1.98626 -0.81943 33(v),24(g),30(g),72(v) 31(g),32(g) 13. BD ( 2) C 2- C 3 1.72026 -0.45848 35(v),29(g),25(v),27(v) 41(v),80(v),73(v) 14. BD ( 1) C 2- C 6 1.97683 -0.82125 39(v),60(v),28(g),32(v) 82(v),36(v),95(v),24(g) 33(g),26(v),40(v) 15. BD ( 1) C 3- H 4 1.98687 -0.68572 24(v),51(v),30(v) 16. BD ( 1) C 3- H 5 1.98646 -0.68149 30(v),50(v) 17. BD ( 1) C 6- C 7 1.99081 -0.80521 50(v),28(v),30(g),95(v) 18. BD ( 1) C 6- O 11 1.99602 -1.11453 24(v),50(v) 19. BD ( 2) C 6- O 11 1.99006 -0.63505 29(v),37(v),38(v) 20. BD ( 1) C 7- H 8 1.98482 -0.68365 30(v),34(v),39(r) 21. BD ( 1) C 7- H 9 1.95052 -0.67488 35(v),34(v) 22. BD ( 1) C 7- H 10 1.95052 -0.67488 35(v),34(v) 23. BD ( 1) O 11- H 12 1.98732 -0.93461 30(v),72(v),74(v),33(v) ------ non-Lewis ---------------------------------- 24. BD*( 1) C 1- C 2 0.01618 0.22905 25. BD*( 1) C 1- H 13 0.00687 0.29210 26. BD*( 1) C 1- H 14 0.00327 0.30933 27. BD*( 1) C 1- H 15 0.00687 0.29210 28. BD*( 1) C 2- C 3 0.01312 0.41830 29. BD*( 2) C 2- C 3 0.03715 -0.15688 30. BD*( 1) C 2- C 6 0.03995 0.27309 31. BD*( 1) C 3- H 4 0.00676 0.29600 32. BD*( 1) C 3- H 5 0.00519 0.29646 33. BD*( 1) C 6- C 7 0.01976 0.20248 34. BD*( 1) C 6- O 11 0.02224 0.19543 35. BD*( 2) C 6- O 11 0.34602 -0.26419 36. BD*( 1) C 7- H 8 0.00382 0.25788 37. BD*( 1) C 7- H 9 0.00557 0.25228 38. BD*( 1) C 7- H 10 0.00557 0.25228 39. BD*( 1) O 11- H 12 0.01090 0.18760 40. RY ( 1) C 1 0.00189 0.67010 41. RY ( 2) C 1 0.00081 1.01595 42. RY ( 3) C 1 0.00030 0.89651 43. RY ( 4) C 1 0.00004 1.50294 44. RY ( 5) C 1 0.00001 1.72339 45. RY ( 6) C 1 0.00000 1.53941 46. RY ( 7) C 1 0.00000 1.97556 47. RY ( 8) C 1 0.00000 1.51191 48. RY ( 9) C 1 0.00000 3.33445 49. RY (10) C 1 0.00000 1.97679 50. RY ( 1) C 2 0.00514 0.97302 51. RY ( 2) C 2 0.00240 0.96947 52. RY ( 3) C 2 0.00156 0.78492 53. RY ( 4) C 2 0.00037 1.42847 54. RY ( 5) C 2 0.00031 1.81977 55. RY ( 6) C 2 0.00015 1.53412 56. RY ( 7) C 2 0.00011 2.03449 57. RY ( 8) C 2 0.00003 3.63683 58. RY ( 9) C 2 0.00002 1.60549 59. RY (10) C 2 0.00000 2.08738 60. RY ( 1) C 3 0.00457 0.91504 61. RY ( 2) C 3 0.00035 0.46763 62. RY ( 3) C 3 0.00020 0.43480 63. RY ( 4) C 3 0.00010 1.66638 64. RY ( 5) C 3 0.00004 1.73035 65. RY ( 6) C 3 0.00001 1.76686 66. RY ( 7) C 3 0.00001 1.49186 67. RY ( 8) C 3 0.00000 2.78437 68. RY ( 9) C 3 0.00000 1.63096 69. RY (10) C 3 0.00000 2.59701 70. RY ( 1) H 4 0.00084 0.46636 71. RY ( 1) H 5 0.00043 0.46092 72. RY ( 1) C 6 0.00857 0.65605 73. RY ( 2) C 6 0.00336 1.69447 74. RY ( 3) C 6 0.00177 1.80242 75. RY ( 4) C 6 0.00113 2.06825 76. RY ( 5) C 6 0.00098 1.25140 77. RY ( 6) C 6 0.00046 0.77168 78. RY ( 7) C 6 0.00028 1.94383 79. RY ( 8) C 6 0.00002 2.66097 80. RY ( 9) C 6 0.00000 0.88160 81. RY (10) C 6 0.00000 2.34458 82. RY ( 1) C 7 0.00186 0.61552 83. RY ( 2) C 7 0.00038 0.83679 84. RY ( 3) C 7 0.00037 0.88601 85. RY ( 4) C 7 0.00012 1.58899 86. RY ( 5) C 7 0.00004 1.57050 87. RY ( 6) C 7 0.00003 1.48273 88. RY ( 7) C 7 0.00001 2.36403 89. RY ( 8) C 7 0.00000 2.30029 90. RY ( 9) C 7 0.00000 1.52346 91. RY (10) C 7 0.00000 2.55773 92. RY ( 1) H 8 0.00054 0.48023 93. RY ( 1) H 9 0.00035 0.50104 94. RY ( 1) H 10 0.00035 0.50104 95. RY ( 1) O 11 0.00196 1.08250 96. RY ( 2) O 11 0.00071 0.81533 97. RY ( 3) O 11 0.00011 1.47435 98. RY ( 4) O 11 0.00006 1.40053 99. RY ( 5) O 11 0.00003 1.79441 100. RY ( 6) O 11 0.00002 1.45647 101. RY ( 7) O 11 0.00001 2.66284 102. RY ( 8) O 11 0.00000 1.63856 103. RY ( 9) O 11 0.00000 2.34894 104. RY (10) O 11 0.00000 2.46868 105. RY ( 1) H 12 0.00117 0.45755 106. RY ( 1) H 13 0.00057 0.52905 107. RY ( 1) H 14 0.00047 0.51605 108. RY ( 1) H 15 0.00057 0.52905 ------------------------------- Total Lewis 45.40473 ( 98.7059%) Valence non-Lewis 0.54925 ( 1.1940%) Rydberg non-Lewis 0.04602 ( 0.1000%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 11 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 D 6 11 S 7 8 S 7 9 S 7 10 S 11 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2259145 words of 99952635 available 37 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 79 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.29 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=0.89602, f(w)=0.97490 converged after 70 iterations Reference 2: rho*=0.59527, f(w)=0.95699 converged after 71 iterations Multi-ref( 2): D(W)=0.04500, F(W)=0.00271 converged after 194 iterations 1 reference structure has low weight (<35.0% of 65.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 2 1.00000 0.59527 0.04426 0.95699 0.96710 0.96710 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 2 0 0 1 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 1 0 0 0 0 1 0 0 0 2 0 0 0 0 7. C 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. O 0 0 0 0 0 2 0 0 0 0 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 71.86 2 13.36 ( C 2- C 3), C 2- C 6, ( C 6- O 11), O 11 3 2.38 C 6- C 7, ( C 6- O 11), ( C 7- H 9), O 11 4 2.38 C 6- C 7, ( C 6- O 11), ( C 7- H 10), O 11 5 (2) 0.96 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 6 (2) 0.96 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 7 0.79 ( C 6- C 7), C 6- O 11, C 7, ( O 11) 8 0.66 ( C 2- C 6), C 6- O 11, ( O 11- H 12), H 12 9 0.64 C 6- C 7, ( C 6- O 11), ( C 7- H 8), O 11 10 0.58 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 11 0.55 C 1- C 2, ( C 1- H 14), ( C 2- C 6), C 6 12 0.54 C 2- C 3, ( C 2- C 6), ( C 3- H 5), C 6 13 0.49 ( C 2- C 6), C 6- O 11, ( O 11- H 12), C 2 14 0.45 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 15 0.45 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 16 0.43 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 17 0.41 ( C 1- C 2), C 2- C 6, ( C 6- O 11), O 11 18 0.36 ( C 2- C 6), C 6- O 11, C 2, ( O 11) 19 0.33 ( C 2- C 3), C 2- C 6, ( C 6- C 7), C 7 20 0.33 C 2- C 3, ( C 2- C 6), ( C 3- H 5), H 5 21 0.25 ( C 2- C 3), C 2- C 6, ( C 6- O 11), C 3 22 0.23 ( C 1- C 2), ( C 2- C 3), C 1, C 2 23 0.22 ( C 2- C 3), C 2- C 6, ( C 6- C 7), C 3 24 0.13 ( C 2- C 6), ( C 6- C 7), C 2, C 6 25-29 0.24 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0089 1.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0159 0.0138 1.8452 0.0000 0.0000 1.1146 0.0000 0.0000 0.0000 c 0.9174 --- 1.6017 0.0000 0.0000 0.9697 0.0000 0.0000 0.0000 i 0.0986 --- 0.2436 0.0000 0.0000 0.1449 0.0000 0.0000 0.0000 3. C t 0.0000 1.8452 0.0250 0.9898 0.9913 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.6017 --- 0.7351 0.7357 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2436 --- 0.2547 0.2556 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9898 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7351 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2547 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9913 0.0000 0.0033 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7357 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2556 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.1146 0.0000 0.0000 0.0000 0.0125 1.0397 0.0000 0.0000 c 0.0000 0.9697 0.0000 0.0000 0.0000 --- 0.9556 0.0000 0.0000 i 0.0000 0.1449 0.0000 0.0000 0.0000 --- 0.0841 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0397 0.0112 0.9933 0.9762 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9556 --- 0.7216 0.6841 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0841 --- 0.2717 0.2921 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7216 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2717 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9762 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6841 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2921 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9762 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6841 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2921 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8280 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9275 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.9006 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9859 0.9945 0.9859 c 0.0000 0.0000 0.0000 0.7271 0.7202 0.7271 i 0.0000 0.0000 0.0000 0.2588 0.2743 0.2588 2. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.8280 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9275 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.9006 0.0000 0.0000 0.0000 0.0000 7. C t 0.9762 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6841 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2921 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 c 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 9. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 0.0000 1.1803 0.9885 0.0000 0.0000 0.0000 c 0.0000 --- 0.4443 0.0000 0.0000 0.0000 i 0.0000 --- 0.5442 0.0000 0.0000 0.0000 12. H t 0.0000 0.9885 0.0066 0.0000 0.0000 0.0000 c 0.0000 0.4443 --- 0.0000 0.0000 0.0000 i 0.0000 0.5442 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9822 3.0917 0.8905 2. C 3.9758 3.4888 0.4870 3. C 3.8264 3.0724 0.7539 4. H 0.9898 0.7351 0.2547 5. H 0.9913 0.7357 0.2556 6. C 3.9823 2.8528 1.1295 7. C 3.9854 3.0455 0.9399 8. H 0.9933 0.7216 0.2717 9. H 0.9762 0.6841 0.2921 10. H 0.9762 0.6841 0.2921 11. O 2.8165 1.3718 1.4447 12. H 0.9885 0.4443 0.5442 13. H 0.9859 0.7271 0.2588 14. H 0.9945 0.7202 0.2743 15. H 0.9859 0.7271 0.2588 $NRTSTR STR ! Wgt = 71.86% LONE 11 1 END BOND S 1 2 S 1 13 S 1 14 S 1 15 D 2 3 S 2 6 S 3 4 S 3 5 S 6 7 D 6 11 S 7 8 S 7 9 S 7 10 S 11 12 END END $END Maximum scratch memory used by NBO was 2407265 words Maximum scratch memory used by G09NBO was 67649 words Read Unf file /scratch/webmo-13362/112127/Gau-4528.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H9O(+1) CS NAtoms= 15 NBasis= 108 NBsUse= 108 ICharg= 1 Multip= 1 NE= 46 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 15 LenBuf= 4000 N= 15 0 0 0 0 Recovered energy= -270.889434137 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C5H9O1(1+)\BESSELMAN\24-Apr-2 017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C5H9O(+1) CS\\1,1\C\C,1,1.511701343\C,2,1.358879216,1,122.9128336 \H,3,1.085276084,2,122.4598028,1,180.,0\H,3,1.086147012,2,120.5701134, 1,0.,0\C,2,1.444898285,1,118.9712484,3,180.,0\C,6,1.483936377,2,122.42 13537,1,0.,0\H,7,1.09319487,6,112.862294,2,180.,0\H,7,1.098140419,6,10 9.6831799,2,-58.06573565,0\H,7,1.098140419,6,109.6831799,2,58.06573565 ,0\O,6,1.299582772,7,119.9188551,8,0.,0\H,11,0.977862142,6,113.2360687 ,7,0.,0\H,1,1.095808189,2,111.7816192,3,-119.5170724,0\H,1,1.091749618 ,2,110.0731083,3,0.,0\H,1,1.095808189,2,111.7816192,3,119.5170724,0\\V ersion=EM64L-G09RevD.01\State=1-A'\HF=-270.8894341\RMSD=2.815e-09\Dipo le=-0.7174686,0.,0.4044212\Quadrupole=5.9737233,-6.7019216,0.7281983,0 .,-2.7501903,0.\PG=CS [SG(C5H5O1),X(H4)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 47.1 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:41:03 2017.