Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379415/Gau-1155.inp" -scrdir="/scratch/webmo-13362/379415/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1157. 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 10-Jun-2019 ****************************************** %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; ------------------------------ C5H10 NBO 2-methyl-1-butene Cs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 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 1.51021 B2 1.51562 B3 1.5298 B4 1.09535 B5 1.09574 B6 1.09574 B7 1.10142 B8 1.10142 B9 1.33682 B10 1.08566 B11 1.0872 B12 1.09433 B13 1.099 B14 1.099 A1 114.79715 A2 116.66072 A3 110.48682 A4 111.41051 A5 111.41051 A6 109.29113 A7 109.29113 A8 121.52684 A9 122.50015 A10 121.2341 A11 111.8369 A12 111.1368 A13 111.1368 D1 180. D2 180. D3 -60.23397 D4 60.23397 D5 56.97149 D6 -56.97149 D7 180. D8 180. D9 0. D10 180. D11 -59.15196 D12 59.15196 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 1.510208 3 6 0 1.375876 0.000000 2.145869 4 6 0 1.425624 0.000000 3.674858 5 1 0 2.463619 0.000000 4.024651 6 1 0 0.932451 0.885527 4.091113 7 1 0 0.932451 -0.885527 4.091113 8 1 0 1.930373 -0.871583 1.763759 9 1 0 1.930373 0.871583 1.763759 10 6 0 -1.139498 0.000000 2.209228 11 1 0 -1.157940 0.000000 3.294731 12 1 0 -2.106131 0.000000 1.711613 13 1 0 -1.015807 0.000000 -0.407053 14 1 0 0.525615 0.880049 -0.396296 15 1 0 0.525615 -0.880049 -0.396296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510208 0.000000 3 C 2.549076 1.515618 0.000000 4 C 3.941698 2.591933 1.529799 0.000000 5 H 4.718816 3.520204 2.170946 1.095348 0.000000 6 H 4.288453 2.883522 2.182833 1.095740 1.770042 7 H 4.288453 2.883522 2.182833 1.095740 1.770042 8 H 2.756237 2.133139 1.101422 2.160260 2.481056 9 H 2.756237 2.133139 1.101422 2.160260 2.481056 10 C 2.485788 1.336819 2.516172 2.954306 4.034627 11 H 3.492288 2.127287 2.782105 2.611379 3.694383 12 H 2.713928 2.115739 3.508982 4.040746 5.121792 13 H 1.094328 2.169735 3.498221 4.756320 5.634394 14 H 1.099003 2.164605 2.821353 4.261314 4.906640 15 H 1.099003 2.164605 2.821353 4.261314 4.906640 6 7 8 9 10 6 H 0.000000 7 H 1.771054 0.000000 8 H 3.082184 2.532315 0.000000 9 H 2.532315 3.082184 1.743166 0.000000 10 C 2.935750 2.935750 3.222143 3.222143 0.000000 11 H 2.405851 2.405851 3.555447 3.555447 1.085660 12 H 3.959692 3.959692 4.129859 4.129859 1.087198 13 H 4.981301 4.981301 3.761921 3.761921 2.619203 14 H 4.505817 4.839382 3.115670 2.576675 3.214941 15 H 4.839382 4.505817 2.576675 3.115670 3.214941 11 12 13 14 15 11 H 0.000000 12 H 1.845354 0.000000 13 H 3.704511 2.382761 0.000000 14 H 4.151208 3.484803 1.774988 0.000000 15 H 4.151208 3.484803 1.774988 1.760098 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 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 1.017643 1.669864 0.000000 2 6 0 0.000000 0.554010 0.000000 3 6 0 0.588264 -0.842788 0.000000 4 6 0 -0.405277 -2.006042 0.000000 5 1 0 0.125965 -2.963940 0.000000 6 1 0 -1.050161 -1.981281 0.885527 7 1 0 -1.050161 -1.981281 -0.885527 8 1 0 1.255449 -0.934101 -0.871583 9 1 0 1.255449 -0.934101 0.871583 10 6 0 -1.312976 0.805365 0.000000 11 1 0 -2.058061 0.015741 0.000000 12 1 0 -1.691882 1.824399 0.000000 13 1 0 0.541379 2.655119 0.000000 14 1 0 1.673048 1.608495 0.880049 15 1 0 1.673048 1.608495 -0.880049 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5668656 3.5091778 2.6095812 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 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 **** 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 **** There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.0120865270 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 95 RedAO= T EigKep= 4.91D-03 NBF= 69 26 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 69 26 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15893973. 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) = -196.539771788 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0104 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18909 -10.18444 -10.17699 -10.17318 -10.16458 Alpha occ. eigenvalues -- -0.80700 -0.73236 -0.67623 -0.62606 -0.51280 Alpha occ. eigenvalues -- -0.45902 -0.44791 -0.42567 -0.40229 -0.38978 Alpha occ. eigenvalues -- -0.36391 -0.34460 -0.34239 -0.32414 -0.23915 Alpha virt. eigenvalues -- 0.03253 0.09549 0.12436 0.14121 0.15173 Alpha virt. eigenvalues -- 0.15827 0.17026 0.18778 0.19086 0.19683 Alpha virt. eigenvalues -- 0.20855 0.24803 0.25332 0.31542 0.37823 Alpha virt. eigenvalues -- 0.49523 0.52157 0.53157 0.55571 0.57057 Alpha virt. eigenvalues -- 0.60877 0.63966 0.64759 0.68066 0.68169 Alpha virt. eigenvalues -- 0.71248 0.77457 0.80649 0.83474 0.85367 Alpha virt. eigenvalues -- 0.85900 0.89797 0.90694 0.91333 0.93200 Alpha virt. eigenvalues -- 0.94025 0.95133 0.97198 0.97310 1.03657 Alpha virt. eigenvalues -- 1.13449 1.18187 1.24905 1.38077 1.42228 Alpha virt. eigenvalues -- 1.46340 1.58038 1.69377 1.69438 1.83576 Alpha virt. eigenvalues -- 1.85538 1.86450 1.92954 1.95492 1.97447 Alpha virt. eigenvalues -- 2.05802 2.09100 2.14692 2.21606 2.25175 Alpha virt. eigenvalues -- 2.30341 2.31994 2.32951 2.42274 2.42585 Alpha virt. eigenvalues -- 2.48050 2.58193 2.61054 2.89529 2.95918 Alpha virt. eigenvalues -- 4.10535 4.18534 4.23233 4.35441 4.54490 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18909 -10.18444 -10.17699 -10.17318 -10.16458 1 1 C 1S 0.00997 -0.00101 0.99287 0.00026 0.00036 2 2S 0.00038 -0.00038 0.05014 -0.00015 -0.00014 3 2PX 0.00023 -0.00008 0.00007 -0.00003 0.00004 4 2PY 0.00015 0.00007 -0.00009 0.00002 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00302 0.00214 -0.01788 0.00092 0.00042 7 3PX -0.00146 -0.00034 0.00069 -0.00012 -0.00010 8 3PY -0.00086 -0.00054 0.00106 -0.00044 -0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00036 0.00001 -0.00918 -0.00004 0.00004 11 4YY -0.00045 -0.00005 -0.00913 -0.00003 0.00003 12 4ZZ -0.00013 -0.00012 -0.00911 -0.00005 -0.00007 13 4XY -0.00023 0.00002 -0.00007 0.00003 0.00004 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 0.99234 -0.02541 -0.01019 0.00011 -0.01760 17 2S 0.04925 -0.00152 -0.00066 0.00006 -0.00136 18 2PX 0.00010 -0.00001 -0.00011 0.00004 0.00044 19 2PY 0.00004 0.00025 -0.00021 0.00009 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01627 0.00546 0.00382 -0.00179 0.00472 22 3PX 0.00074 -0.00001 0.00147 0.00026 -0.00267 23 3PY -0.00011 -0.00447 0.00284 -0.00013 0.00040 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00885 0.00003 -0.00018 0.00001 -0.00015 26 4YY -0.00923 -0.00014 -0.00020 0.00003 -0.00011 27 4ZZ -0.00935 0.00006 -0.00003 -0.00001 0.00004 28 4XY -0.00008 0.00012 -0.00014 -0.00003 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.02519 0.99270 0.00064 -0.00962 0.00020 32 2S 0.00110 0.05030 -0.00025 -0.00077 -0.00007 33 2PX 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0.00000 -0.00001 0.00000 -0.00001 84 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00002 0.00000 0.00001 0.00000 0.00001 87 2S 0.00141 0.00001 0.00019 0.00001 0.00019 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00003 0.00000 -0.00017 0.00000 -0.00017 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00006 0.00000 -0.00006 92 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00033 93 2S 0.00001 -0.00002 -0.00075 0.00034 0.00438 94 15 H 1S 0.00000 0.00000 0.00033 0.00000 -0.00002 95 2S -0.00002 0.00034 0.00438 -0.00002 -0.00075 71 72 73 74 75 71 10 C 1S 2.05326 72 2S -0.01356 0.31574 73 2PX 0.00000 0.00000 0.41713 74 2PY 0.00000 0.00000 0.00000 0.40727 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.34129 76 3S -0.03107 0.22266 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.09450 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.08320 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.14999 80 4XX -0.00152 0.00044 0.00000 0.00000 0.00000 81 4YY -0.00170 0.00317 0.00000 0.00000 0.00000 82 4ZZ -0.00089 -0.01190 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00200 0.03211 0.04551 0.05227 0.00000 87 2S -0.00126 0.01692 0.02702 0.03275 0.00000 88 12 H 1S -0.00198 0.03200 0.01153 0.08566 0.00000 89 2S -0.00129 0.01731 0.00672 0.05455 0.00000 90 13 H 1S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 91 2S 0.00002 -0.00052 -0.00103 0.00034 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00016 0.00037 0.00003 -0.00030 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00016 0.00037 0.00003 -0.00030 76 77 78 79 80 76 3S 0.25128 77 3PX 0.00000 0.06992 78 3PY 0.00000 0.00000 0.05564 79 3PZ 0.00000 0.00000 0.00000 0.20409 80 4XX 0.00116 0.00000 0.00000 0.00000 0.00072 81 4YY 0.00207 0.00000 0.00000 0.00000 -0.00014 82 4ZZ -0.00855 0.00000 0.00000 0.00000 0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.03614 0.02641 0.02387 0.00000 0.00064 87 2S 0.01674 0.02233 0.02215 0.00000 0.00099 88 12 H 1S 0.03271 0.00810 0.04219 0.00000 -0.00110 89 2S 0.01230 0.00698 0.03960 0.00000 -0.00246 90 13 H 1S -0.00039 0.00022 -0.00062 0.00000 0.00000 91 2S -0.00170 -0.00066 -0.00082 0.00000 -0.00005 92 14 H 1S 0.00008 0.00005 -0.00002 -0.00021 0.00000 93 2S 0.00116 0.00107 -0.00003 -0.00229 -0.00002 94 15 H 1S 0.00008 0.00005 -0.00002 -0.00021 0.00000 95 2S 0.00116 0.00107 -0.00003 -0.00229 -0.00002 81 82 83 84 85 81 4YY 0.00138 82 4ZZ -0.00002 0.00101 83 4XY 0.00000 0.00000 0.00167 84 4XZ 0.00000 0.00000 0.00000 0.00052 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 86 11 H 1S 0.00118 -0.00070 0.00443 0.00000 0.00000 87 2S 0.00053 -0.00065 0.00102 0.00000 0.00000 88 12 H 1S 0.00539 -0.00068 0.00189 0.00000 0.00000 89 2S 0.00447 -0.00065 0.00049 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00010 0.00000 -0.00005 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 87 88 89 90 86 11 H 1S 0.21504 87 2S 0.10867 0.14670 88 12 H 1S -0.00053 -0.00858 0.21482 89 2S -0.00874 -0.02846 0.11089 0.15027 90 13 H 1S 0.00000 0.00001 0.00000 0.00057 0.21213 91 2S 0.00000 -0.00004 0.00070 0.00580 0.10564 92 14 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00041 93 2S 0.00000 -0.00019 0.00002 0.00017 -0.00613 94 15 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00041 95 2S 0.00000 -0.00019 0.00002 0.00017 -0.00613 91 92 93 94 95 91 2S 0.13714 92 14 H 1S -0.00580 0.21148 93 2S -0.01577 0.10965 0.15100 94 15 H 1S -0.00580 -0.00042 -0.00714 0.21148 95 2S -0.01577 -0.00714 -0.02297 0.10965 0.15100 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67770 3 2PX 0.71305 4 2PY 0.70807 5 2PZ 0.71256 6 3S 0.64456 7 3PX 0.34380 8 3PY 0.32914 9 3PZ 0.35867 10 4XX -0.00127 11 4YY 0.00384 12 4ZZ 0.00408 13 4XY 0.00825 14 4XZ 0.01251 15 4YZ 0.00137 16 2 C 1S 1.99193 17 2S 0.71535 18 2PX 0.76867 19 2PY 0.71208 20 2PZ 0.55197 21 3S 0.45465 22 3PX 0.09760 23 3PY 0.11116 24 3PZ 0.36584 25 4XX 0.00128 26 4YY -0.00009 27 4ZZ -0.02352 28 4XY 0.01457 29 4XZ 0.00875 30 4YZ 0.00366 31 3 C 1S 1.99211 32 2S 0.68062 33 2PX 0.70333 34 2PY 0.69343 35 2PZ 0.71349 36 3S 0.59669 37 3PX 0.31267 38 3PY 0.25464 39 3PZ 0.33524 40 4XX -0.00230 41 4YY -0.00147 42 4ZZ 0.00415 43 4XY 0.00849 44 4XZ 0.01406 45 4YZ 0.00384 46 4 C 1S 1.99187 47 2S 0.67657 48 2PX 0.70638 49 2PY 0.70141 50 2PZ 0.71726 51 3S 0.63515 52 3PX 0.32249 53 3PY 0.31477 54 3PZ 0.35717 55 4XX -0.00185 56 4YY 0.00222 57 4ZZ 0.00513 58 4XY 0.00858 59 4XZ 0.01243 60 4YZ 0.00120 61 5 H 1S 0.52719 62 2S 0.33042 63 6 H 1S 0.52657 64 2S 0.32294 65 7 H 1S 0.52657 66 2S 0.32294 67 8 H 1S 0.52790 68 2S 0.33017 69 9 H 1S 0.52790 70 2S 0.33017 71 10 C 1S 1.99170 72 2S 0.69774 73 2PX 0.75996 74 2PY 0.72738 75 2PZ 0.58091 76 3S 0.59466 77 3PX 0.25967 78 3PY 0.28186 79 3PZ 0.49480 80 4XX 0.00571 81 4YY 0.01304 82 4ZZ -0.02582 83 4XY 0.01342 84 4XZ 0.00440 85 4YZ 0.00020 86 11 H 1S 0.53074 87 2S 0.33561 88 12 H 1S 0.53027 89 2S 0.34249 90 13 H 1S 0.52676 91 2S 0.32147 92 14 H 1S 0.52415 93 2S 0.32503 94 15 H 1S 0.52415 95 2S 0.32503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174018 0.379336 -0.076185 0.004539 -0.000137 0.000041 2 C 0.379336 4.540876 0.398434 -0.034619 0.003443 -0.003567 3 C -0.076185 0.398434 5.051791 0.364308 -0.026964 -0.033073 4 C 0.004539 -0.034619 0.364308 5.064925 0.370366 0.378116 5 H -0.000137 0.003443 -0.026964 0.370366 0.578100 -0.030703 6 H 0.000041 -0.003567 -0.033073 0.378116 -0.030703 0.569664 7 H 0.000041 -0.003567 -0.033073 0.378116 -0.030703 -0.034376 8 H -0.002342 -0.038001 0.363683 -0.036178 -0.003054 0.005409 9 H -0.002342 -0.038001 0.363683 -0.036178 -0.003054 -0.005354 10 C -0.050920 0.705691 -0.054677 -0.008975 0.000444 0.001789 11 H 0.006862 -0.024648 -0.016690 0.006587 -0.000118 0.001596 12 H -0.014268 -0.021437 0.007237 -0.000107 -0.000003 -0.000025 13 H 0.363179 -0.025504 0.004679 -0.000155 0.000002 0.000001 14 H 0.363202 -0.032269 -0.002080 0.000019 -0.000001 -0.000016 15 H 0.363202 -0.032269 -0.002080 0.000019 -0.000001 0.000009 7 8 9 10 11 12 1 C 0.000041 -0.002342 -0.002342 -0.050920 0.006862 -0.014268 2 C -0.003567 -0.038001 -0.038001 0.705691 -0.024648 -0.021437 3 C -0.033073 0.363683 0.363683 -0.054677 -0.016690 0.007237 4 C 0.378116 -0.036178 -0.036178 -0.008975 0.006587 -0.000107 5 H -0.030703 -0.003054 -0.003054 0.000444 -0.000118 -0.000003 6 H -0.034376 0.005409 -0.005354 0.001789 0.001596 -0.000025 7 H 0.569664 -0.005354 0.005409 0.001789 0.001596 -0.000025 8 H -0.005354 0.612848 -0.043649 0.000469 0.000207 -0.000175 9 H 0.005409 -0.043649 0.612848 0.000469 0.000207 -0.000175 10 C 0.001789 0.000469 0.000469 5.096627 0.358392 0.353707 11 H 0.001596 0.000207 0.000207 0.358392 0.579074 -0.046300 12 H -0.000025 -0.000175 -0.000175 0.353707 -0.046300 0.586876 13 H 0.000001 -0.000061 -0.000061 -0.005226 -0.000025 0.007058 14 H 0.000009 -0.000789 0.005053 0.000024 -0.000195 0.000201 15 H -0.000016 0.005053 -0.000789 0.000024 -0.000195 0.000201 13 14 15 1 C 0.363179 0.363202 0.363202 2 C -0.025504 -0.032269 -0.032269 3 C 0.004679 -0.002080 -0.002080 4 C -0.000155 0.000019 0.000019 5 H 0.000002 -0.000001 -0.000001 6 H 0.000001 -0.000016 0.000009 7 H 0.000001 0.000009 -0.000016 8 H -0.000061 -0.000789 0.005053 9 H -0.000061 0.005053 -0.000789 10 C -0.005226 0.000024 0.000024 11 H -0.000025 -0.000195 -0.000195 12 H 0.007058 0.000201 0.000201 13 H 0.560550 -0.028105 -0.028105 14 H -0.028105 0.581797 -0.037670 15 H -0.028105 -0.037670 0.581797 Mulliken charges: 1 1 C -0.508226 2 C 0.226102 3 C -0.308992 4 C -0.450785 5 H 0.142384 6 H 0.150489 7 H 0.150489 8 H 0.141935 9 H 0.141935 10 C -0.399627 11 H 0.133652 12 H 0.127236 13 H 0.151769 14 H 0.150820 15 H 0.150820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054817 2 C 0.226102 3 C -0.025123 4 C -0.007423 10 C -0.138739 Electronic spatial extent (au): = 528.5208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5060 Y= -0.1539 Z= 0.0000 Tot= 0.5289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4666 YY= -32.2798 ZZ= -34.0917 XY= 0.0968 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4794 YY= 0.6662 ZZ= -1.1456 XY= 0.0968 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7091 YYY= 2.3744 ZZZ= 0.0000 XYY= -0.3163 XXY= -0.1539 XXZ= 0.0000 XZZ= 2.2043 YZZ= -1.4364 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -218.5770 YYYY= -444.3790 ZZZZ= -55.6064 XXXY= -26.7661 XXXZ= 0.0000 YYYX= -35.1590 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.7189 XXZZ= -45.0900 YYZZ= -86.2422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4653 N-N= 1.750120865270D+02 E-N=-8.037115317740D+02 KE= 1.945197134288D+02 Symmetry A' KE= 1.865309341465D+02 Symmetry A" KE= 7.988779282329D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.189092 15.882357 2 O -10.184443 15.885188 3 O -10.176993 15.882047 4 O -10.173178 15.882533 5 O -10.164576 15.879015 6 O -0.806997 1.411526 7 O -0.732359 1.388088 8 O -0.676233 1.428157 9 O -0.626056 1.336337 10 O -0.512797 1.320037 11 O -0.459023 0.971008 12 O -0.447910 0.877198 13 O -0.425671 1.144369 14 O -0.402291 0.961362 15 O -0.389780 1.090874 16 O -0.363913 1.146343 17 O -0.344598 1.061599 18 O -0.342390 1.282641 19 O -0.324140 1.334947 20 O -0.239150 1.094230 21 V 0.032525 1.279912 22 V 0.095493 0.908366 23 V 0.124362 1.019881 24 V 0.141207 0.911313 25 V 0.151730 1.093019 26 V 0.158272 0.941257 27 V 0.170261 0.972979 28 V 0.187776 0.959039 29 V 0.190856 1.137086 30 V 0.196829 0.953679 31 V 0.208554 1.186727 32 V 0.248035 1.743795 33 V 0.253322 1.390963 34 V 0.315418 1.376486 35 V 0.378234 1.144012 36 V 0.495232 1.761448 37 V 0.521568 1.731368 38 V 0.531566 1.811137 39 V 0.555707 1.651285 40 V 0.570567 2.228730 41 V 0.608772 2.013909 42 V 0.639659 2.435640 43 V 0.647592 1.951822 44 V 0.680658 2.261193 45 V 0.681693 2.202449 46 V 0.712482 2.261488 47 V 0.774569 2.330722 48 V 0.806492 2.458950 49 V 0.834745 2.564765 50 V 0.853668 2.744438 51 V 0.858997 2.419414 52 V 0.897968 2.637619 53 V 0.906937 2.524602 54 V 0.913326 2.534703 55 V 0.932003 2.272264 56 V 0.940245 2.265453 57 V 0.951334 2.549650 58 V 0.971979 2.696020 59 V 0.973102 2.638090 60 V 1.036567 2.522349 61 V 1.134490 2.339089 62 V 1.181867 2.224040 63 V 1.249052 2.331217 64 V 1.380769 2.534248 65 V 1.422276 2.567632 66 V 1.463395 2.548705 67 V 1.580381 2.682155 68 V 1.693774 2.836271 69 V 1.694375 2.808667 70 V 1.835764 3.197484 71 V 1.855379 2.992849 72 V 1.864503 3.282516 73 V 1.929537 3.250056 74 V 1.954919 3.195074 75 V 1.974471 3.163650 76 V 2.058022 3.339102 77 V 2.090997 3.347381 78 V 2.146922 3.466434 79 V 2.216063 3.563439 80 V 2.251752 3.604181 81 V 2.303408 3.625999 82 V 2.319939 3.686966 83 V 2.329511 3.774709 84 V 2.422736 3.748123 85 V 2.425850 3.864721 86 V 2.480504 3.750030 87 V 2.581932 4.217185 88 V 2.610536 4.295052 89 V 2.895295 4.779693 90 V 2.959181 4.610848 91 V 4.105346 10.154686 92 V 4.185344 10.159130 93 V 4.232326 10.226809 94 V 4.354413 10.255637 95 V 4.544897 10.277015 Total kinetic energy from orbitals= 1.945197134288D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379415/Gau-1157.EIn" output file "/scratch/webmo-13362/379415/Gau-1157.EOu" message file "/scratch/webmo-13362/379415/Gau-1157.EMs" fchk file "/scratch/webmo-13362/379415/Gau-1157.EFC" mat. el file "/scratch/webmo-13362/379415/Gau-1157.EUF" Writing Wrt12E file "/scratch/webmo-13362/379415/Gau-1157.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 4560 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 1996-2017 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: C5H10 NBO 2-methyl-1-butene Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17696 2 C 1 s Val( 2s) 1.10436 -0.17652 3 C 1 s Ryd( 3s) 0.00021 1.29145 4 C 1 s Ryd( 4s) 0.00003 4.25932 5 C 1 px Val( 2p) 1.17965 -0.06621 6 C 1 px Ryd( 3p) 0.00172 0.60965 7 C 1 py Val( 2p) 1.16543 -0.06290 8 C 1 py Ryd( 3p) 0.00169 0.63876 9 C 1 pz Val( 2p) 1.23854 -0.08125 10 C 1 pz Ryd( 3p) 0.00014 0.64629 11 C 1 dxy Ryd( 3d) 0.00096 2.21330 12 C 1 dxz Ryd( 3d) 0.00159 2.18083 13 C 1 dyz Ryd( 3d) 0.00016 1.77643 14 C 1 dx2y2 Ryd( 3d) 0.00062 2.05473 15 C 1 dz2 Ryd( 3d) 0.00087 2.10000 16 C 2 s Cor( 1s) 2.00000 -10.18905 17 C 2 s Val( 2s) 0.90471 -0.07026 18 C 2 s Ryd( 3s) 0.00067 0.99596 19 C 2 s Ryd( 4s) 0.00007 4.32079 20 C 2 px Val( 2p) 1.09142 0.00961 21 C 2 px Ryd( 3p) 0.00400 0.85121 22 C 2 py Val( 2p) 1.03152 -0.00063 23 C 2 py Ryd( 3p) 0.00316 1.05199 24 C 2 pz Val( 2p) 0.96772 -0.08101 25 C 2 pz Ryd( 3p) 0.00253 0.69903 26 C 2 dxy Ryd( 3d) 0.00086 2.40888 27 C 2 dxz Ryd( 3d) 0.00099 1.97911 28 C 2 dyz Ryd( 3d) 0.00023 1.91819 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.40649 30 C 2 dz2 Ryd( 3d) 0.00054 2.23572 31 C 3 s Cor( 1s) 1.99999 -10.18440 32 C 3 s Val( 2s) 1.03752 -0.15321 33 C 3 s Ryd( 3s) 0.00075 1.41424 34 C 3 s Ryd( 4s) 0.00004 4.33980 35 C 3 px Val( 2p) 1.15375 -0.06213 36 C 3 px Ryd( 3p) 0.00182 0.66214 37 C 3 py Val( 2p) 1.04313 -0.03509 38 C 3 py Ryd( 3p) 0.00133 0.65361 39 C 3 pz Val( 2p) 1.23644 -0.07955 40 C 3 pz Ryd( 3p) 0.00157 0.78120 41 C 3 dxy Ryd( 3d) 0.00072 2.27453 42 C 3 dxz Ryd( 3d) 0.00175 2.19174 43 C 3 dyz Ryd( 3d) 0.00031 1.85741 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.10099 45 C 3 dz2 Ryd( 3d) 0.00069 2.11744 46 C 4 s Cor( 1s) 1.99999 -10.17314 47 C 4 s Val( 2s) 1.10574 -0.17896 48 C 4 s Ryd( 3s) 0.00032 1.27537 49 C 4 s Ryd( 4s) 0.00003 4.25347 50 C 4 px Val( 2p) 1.17577 -0.06338 51 C 4 px Ryd( 3p) 0.00125 0.63501 52 C 4 py Val( 2p) 1.15029 -0.05926 53 C 4 py Ryd( 3p) 0.00174 0.67869 54 C 4 pz Val( 2p) 1.24332 -0.07521 55 C 4 pz Ryd( 3p) 0.00106 0.64628 56 C 4 dxy Ryd( 3d) 0.00100 2.22150 57 C 4 dxz Ryd( 3d) 0.00157 2.18796 58 C 4 dyz Ryd( 3d) 0.00007 1.80605 59 C 4 dx2y2 Ryd( 3d) 0.00053 1.92631 60 C 4 dz2 Ryd( 3d) 0.00094 2.09939 61 H 5 s Val( 1s) 0.76264 0.10754 62 H 5 s Ryd( 2s) 0.00076 0.65742 63 H 6 s Val( 1s) 0.76783 0.10507 64 H 6 s Ryd( 2s) 0.00112 0.68558 65 H 7 s Val( 1s) 0.76783 0.10507 66 H 7 s Ryd( 2s) 0.00112 0.68558 67 H 8 s Val( 1s) 0.75814 0.09817 68 H 8 s Ryd( 2s) 0.00175 0.68198 69 H 9 s Val( 1s) 0.75814 0.09817 70 H 9 s Ryd( 2s) 0.00175 0.68198 71 C 10 s Cor( 1s) 2.00000 -10.16456 72 C 10 s Val( 2s) 1.04412 -0.10957 73 C 10 s Ryd( 3s) 0.00038 1.46024 74 C 10 s Ryd( 4s) 0.00002 3.66778 75 C 10 px Val( 2p) 1.13657 0.00389 76 C 10 px Ryd( 3p) 0.00227 0.58889 77 C 10 py Val( 2p) 1.20855 -0.03207 78 C 10 py Ryd( 3p) 0.00283 1.01048 79 C 10 pz Val( 2p) 1.05391 -0.09665 80 C 10 pz Ryd( 3p) 0.00119 0.59849 81 C 10 dxy Ryd( 3d) 0.00125 2.29630 82 C 10 dxz Ryd( 3d) 0.00069 1.93711 83 C 10 dyz Ryd( 3d) 0.00003 1.71530 84 C 10 dx2y2 Ryd( 3d) 0.00104 2.30077 85 C 10 dz2 Ryd( 3d) 0.00097 2.13973 86 H 11 s Val( 1s) 0.78284 0.11259 87 H 11 s Ryd( 2s) 0.00079 0.69078 88 H 12 s Val( 1s) 0.78313 0.10977 89 H 12 s Ryd( 2s) 0.00091 0.64265 90 H 13 s Val( 1s) 0.76048 0.10720 91 H 13 s Ryd( 2s) 0.00091 0.67070 92 H 14 s Val( 1s) 0.76215 0.09606 93 H 14 s Ryd( 2s) 0.00120 0.67420 94 H 15 s Val( 1s) 0.76215 0.09606 95 H 15 s Ryd( 2s) 0.00120 0.67420 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69596 1.99999 4.68798 0.00799 6.69596 C 2 -0.00927 2.00000 3.99537 0.01391 6.00927 C 3 -0.48049 1.99999 4.47085 0.00964 6.48049 C 4 -0.68361 1.99999 4.67512 0.00850 6.68361 H 5 0.23659 0.00000 0.76264 0.00076 0.76341 H 6 0.23105 0.00000 0.76783 0.00112 0.76895 H 7 0.23105 0.00000 0.76783 0.00112 0.76895 H 8 0.24012 0.00000 0.75814 0.00175 0.75988 H 9 0.24012 0.00000 0.75814 0.00175 0.75988 C 10 -0.45382 2.00000 4.44315 0.01068 6.45382 H 11 0.21636 0.00000 0.78284 0.00079 0.78364 H 12 0.21596 0.00000 0.78313 0.00091 0.78404 H 13 0.23861 0.00000 0.76048 0.00091 0.76139 H 14 0.23665 0.00000 0.76215 0.00120 0.76335 H 15 0.23665 0.00000 0.76215 0.00120 0.76335 ==================================================================== * Total * 0.00000 9.99998 29.93781 0.06222 40.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 29.93781 ( 99.7927% of 30) Natural Minimal Basis 39.93778 ( 99.8445% of 40) Natural Rydberg Basis 0.06222 ( 0.1555% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58) C 2 [core]2s( 0.90)2p( 3.09)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.43) C 4 [core]2s( 1.11)2p( 3.57) H 5 1s( 0.76) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.76) H 9 1s( 0.76) C 10 [core]2s( 1.04)2p( 3.40)3p( 0.01) H 11 1s( 0.78) H 12 1s( 0.78) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) 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 39.74187 0.25813 5 15 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 29.74190 ( 99.140% of 30) ================== ============================= Total Lewis 39.74187 ( 99.355% of 40) ----------------------------------------------------- Valence non-Lewis 0.21915 ( 0.548% of 40) Rydberg non-Lewis 0.03898 ( 0.097% of 40) ================== ============================= Total non-Lewis 0.25813 ( 0.645% of 40) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 10 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. (1.98275) BD ( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.06%) 0.0000 0.5414 -0.0075 -0.0031 -0.5683 -0.0054 -0.6191 -0.0004 0.0000 0.0000 0.0207 0.0000 0.0000 -0.0026 -0.0115 ( 50.09%) 0.7077* C 2 s( 30.62%)p 2.26( 69.33%)d 0.00( 0.05%) 0.0000 0.5533 0.0053 0.0012 0.5574 -0.0071 0.6185 0.0010 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0011 -0.0143 7. (1.99076) BD ( 1) C 1- H 13 ( 61.95%) 0.7871* C 1 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 0.4926 0.0001 0.0009 -0.3822 0.0151 0.7811 0.0005 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0143 -0.0147 ( 38.05%) 0.6169* H 13 s(100.00%) 1.0000 0.0007 8. (1.98161) BD ( 1) C 1- H 14 ( 61.85%) 0.7865* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 0.4816 0.0030 0.0009 0.5146 0.0034 -0.0516 0.0151 0.7067 -0.0009 -0.0023 0.0237 -0.0045 0.0085 0.0136 ( 38.15%) 0.6176* H 14 s(100.00%) 1.0000 0.0019 9. (1.98161) BD ( 1) C 1- H 15 ( 61.85%) 0.7865* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 0.4816 0.0030 0.0009 0.5146 0.0034 -0.0516 0.0151 -0.7067 0.0009 -0.0023 -0.0237 0.0045 0.0085 0.0136 ( 38.15%) 0.6176* H 15 s(100.00%) 1.0000 0.0019 10. (1.97873) BD ( 1) C 2- C 3 ( 49.86%) 0.7061* C 2 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 0.5581 0.0079 0.0007 0.3027 0.0000 -0.7722 0.0085 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0120 -0.0143 ( 50.14%) 0.7081* C 3 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.05%) 0.0000 0.5314 -0.0074 -0.0017 -0.3593 0.0030 0.7668 0.0049 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0140 -0.0111 11. (1.98683) BD ( 1) C 2- C 10 ( 51.41%) 0.7170* C 2 s( 38.14%)p 1.62( 61.80%)d 0.00( 0.06%) 0.0000 0.6175 -0.0128 -0.0018 -0.7724 -0.0264 0.1435 0.0094 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0181 -0.0132 ( 48.59%) 0.6971* C 10 s( 40.14%)p 1.49( 59.78%)d 0.00( 0.09%) 0.0000 0.6334 -0.0142 0.0009 0.7581 0.0282 -0.1489 -0.0028 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0221 -0.0174 12. (1.96371) BD ( 2) C 2- C 10 ( 47.71%) 0.6907* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0245 0.0000 -0.0271 0.0054 0.0000 0.0000 ( 52.29%) 0.7231* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0279 0.0000 0.0260 -0.0051 0.0000 0.0000 13. (1.99104) BD ( 1) C 3- C 4 ( 50.62%) 0.7115* C 3 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.05%) 0.0000 0.5284 -0.0156 -0.0010 -0.5666 0.0051 -0.6316 -0.0129 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0018 -0.0107 ( 49.38%) 0.7027* C 4 s( 28.48%)p 2.51( 71.47%)d 0.00( 0.05%) 0.0000 0.5336 -0.0109 0.0026 0.5427 0.0155 0.6480 -0.0019 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0036 -0.0116 14. (1.97125) BD ( 1) C 3- H 8 ( 62.04%) 0.7877* C 3 s( 21.92%)p 3.56( 77.99%)d 0.00( 0.09%) 0.0000 0.4681 0.0101 0.0012 0.5237 0.0012 -0.0786 -0.0072 -0.7066 0.0094 -0.0020 -0.0246 0.0017 0.0091 0.0131 ( 37.96%) 0.6161* H 8 s(100.00%) 1.0000 0.0032 15. (1.97125) BD ( 1) C 3- H 9 ( 62.04%) 0.7877* C 3 s( 21.92%)p 3.56( 77.99%)d 0.00( 0.09%) 0.0000 0.4681 0.0101 0.0012 0.5237 0.0012 -0.0786 -0.0072 0.7066 -0.0094 -0.0020 0.0246 -0.0017 0.0091 0.0131 ( 37.96%) 0.6161* H 9 s(100.00%) 1.0000 0.0032 16. (1.98965) BD ( 1) C 4- H 5 ( 61.81%) 0.7862* C 4 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0004 -0.0009 0.4274 -0.0144 -0.7598 -0.0007 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0122 -0.0148 ( 38.19%) 0.6180* H 5 s(100.00%) 1.0000 0.0002 17. (1.99089) BD ( 1) C 4- H 6 ( 61.68%) 0.7854* C 4 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 -0.5106 -0.0029 0.0263 -0.0156 0.7067 -0.0033 -0.0009 -0.0239 0.0019 0.0084 0.0144 ( 38.32%) 0.6190* H 6 s(100.00%) 1.0000 0.0014 18. (1.99089) BD ( 1) C 4- H 7 ( 61.68%) 0.7854* C 4 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4879 0.0043 -0.0007 -0.5106 -0.0029 0.0263 -0.0156 -0.7067 0.0033 -0.0009 0.0239 -0.0019 0.0084 0.0144 ( 38.32%) 0.6190* H 7 s(100.00%) 1.0000 0.0014 19. (1.98535) BD ( 1) C 10- H 11 ( 60.84%) 0.7800* C 10 s( 30.07%)p 2.32( 69.84%)d 0.00( 0.09%) 0.0000 0.5483 0.0063 -0.0003 -0.5760 -0.0193 -0.6050 0.0141 0.0000 0.0000 0.0243 0.0000 0.0000 -0.0031 -0.0175 ( 39.16%) 0.6258* H 11 s(100.00%) 1.0000 0.0015 20. (1.98557) BD ( 1) C 10- H 12 ( 60.81%) 0.7798* C 10 s( 29.73%)p 2.36( 70.18%)d 0.00( 0.09%) 0.0000 0.5452 0.0058 -0.0007 -0.3011 -0.0206 0.7814 -0.0050 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0197 -0.0175 ( 39.19%) 0.6260* H 12 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 21. (0.01727) BD*( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.06%) 0.0000 -0.5414 0.0075 0.0031 0.5683 0.0054 0.6191 0.0004 0.0000 0.0000 -0.0207 0.0000 0.0000 0.0026 0.0115 ( 49.91%) -0.7065* C 2 s( 30.62%)p 2.26( 69.33%)d 0.00( 0.05%) 0.0000 -0.5533 -0.0053 -0.0012 -0.5574 0.0071 -0.6185 -0.0010 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0011 0.0143 22. (0.00481) BD*( 1) C 1- H 13 ( 38.05%) 0.6169* C 1 s( 24.27%)p 3.12( 75.65%)d 0.00( 0.08%) 0.0000 -0.4926 -0.0001 -0.0009 0.3822 -0.0151 -0.7811 -0.0005 0.0000 0.0000 0.0198 0.0000 0.0000 0.0143 0.0147 ( 61.95%) -0.7871* H 13 s(100.00%) -1.0000 -0.0007 23. (0.01013) BD*( 1) C 1- H 14 ( 38.15%) 0.6176* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 -0.4816 -0.0030 -0.0009 -0.5146 -0.0034 0.0516 -0.0151 -0.7067 0.0009 0.0023 -0.0237 0.0045 -0.0085 -0.0136 ( 61.85%) -0.7865* H 14 s(100.00%) -1.0000 -0.0019 24. (0.01013) BD*( 1) C 1- H 15 ( 38.15%) 0.6176* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0000 -0.4816 -0.0030 -0.0009 -0.5146 -0.0034 0.0516 -0.0151 0.7067 -0.0009 0.0023 0.0237 -0.0045 -0.0085 -0.0136 ( 61.85%) -0.7865* H 15 s(100.00%) -1.0000 -0.0019 25. (0.02723) BD*( 1) C 2- C 3 ( 50.14%) 0.7081* C 2 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 0.5581 0.0079 0.0007 0.3027 0.0000 -0.7722 0.0085 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0120 -0.0143 ( 49.86%) -0.7061* C 3 s( 28.24%)p 2.54( 71.70%)d 0.00( 0.05%) 0.0000 0.5314 -0.0074 -0.0017 -0.3593 0.0030 0.7668 0.0049 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0140 -0.0111 26. (0.01360) BD*( 1) C 2- C 10 ( 48.59%) 0.6971* C 2 s( 38.14%)p 1.62( 61.80%)d 0.00( 0.06%) 0.0000 -0.6175 0.0128 0.0018 0.7724 0.0264 -0.1435 -0.0094 0.0000 0.0000 0.0072 0.0000 0.0000 -0.0181 0.0132 ( 51.41%) -0.7170* C 10 s( 40.14%)p 1.49( 59.78%)d 0.00( 0.09%) 0.0000 -0.6334 0.0142 -0.0009 -0.7581 -0.0282 0.1489 0.0028 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0221 0.0174 27. (0.06026) BD*( 2) C 2- C 10 ( 52.29%) 0.7231* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0245 0.0000 -0.0271 0.0054 0.0000 0.0000 ( 47.71%) -0.6907* C 10 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0279 0.0000 0.0260 -0.0051 0.0000 0.0000 28. (0.00616) BD*( 1) C 3- C 4 ( 49.38%) 0.7027* C 3 s( 27.95%)p 2.58( 72.01%)d 0.00( 0.05%) 0.0000 -0.5284 0.0156 0.0010 0.5666 -0.0051 0.6316 0.0129 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0018 0.0107 ( 50.62%) -0.7115* C 4 s( 28.48%)p 2.51( 71.47%)d 0.00( 0.05%) 0.0000 -0.5336 0.0109 -0.0026 -0.5427 -0.0155 -0.6480 0.0019 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0036 0.0116 29. (0.01596) BD*( 1) C 3- H 8 ( 37.96%) 0.6161* C 3 s( 21.92%)p 3.56( 77.99%)d 0.00( 0.09%) 0.0000 -0.4681 -0.0101 -0.0012 -0.5237 -0.0012 0.0786 0.0072 0.7066 -0.0094 0.0020 0.0246 -0.0017 -0.0091 -0.0131 ( 62.04%) -0.7877* H 8 s(100.00%) -1.0000 -0.0032 30. (0.01596) BD*( 1) C 3- H 9 ( 37.96%) 0.6161* C 3 s( 21.92%)p 3.56( 77.99%)d 0.00( 0.09%) 0.0000 -0.4681 -0.0101 -0.0012 -0.5237 -0.0012 0.0786 0.0072 -0.7066 0.0094 0.0020 -0.0246 0.0017 -0.0091 -0.0131 ( 62.04%) -0.7877* H 9 s(100.00%) -1.0000 -0.0032 31. (0.00457) BD*( 1) C 4- H 5 ( 38.19%) 0.6180* C 4 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0004 0.0009 -0.4274 0.0144 0.7598 0.0007 0.0000 0.0000 0.0220 0.0000 0.0000 0.0122 0.0148 ( 61.81%) -0.7862* H 5 s(100.00%) -1.0000 -0.0002 32. (0.00800) BD*( 1) C 4- H 6 ( 38.32%) 0.6190* C 4 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 0.5106 0.0029 -0.0263 0.0156 -0.7067 0.0033 0.0009 0.0239 -0.0019 -0.0084 -0.0144 ( 61.68%) -0.7854* H 6 s(100.00%) -1.0000 -0.0014 33. (0.00800) BD*( 1) C 4- H 7 ( 38.32%) 0.6190* C 4 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4879 -0.0043 0.0007 0.5106 0.0029 -0.0263 0.0156 0.7067 -0.0033 0.0009 -0.0239 0.0019 -0.0084 -0.0144 ( 61.68%) -0.7854* H 7 s(100.00%) -1.0000 -0.0014 34. (0.00883) BD*( 1) C 10- H 11 ( 39.16%) 0.6258* C 10 s( 30.07%)p 2.32( 69.84%)d 0.00( 0.09%) 0.0000 -0.5483 -0.0063 0.0003 0.5760 0.0193 0.6050 -0.0141 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0031 0.0175 ( 60.84%) -0.7800* H 11 s(100.00%) -1.0000 -0.0015 35. (0.00823) BD*( 1) C 10- H 12 ( 39.19%) 0.6260* C 10 s( 29.73%)p 2.36( 70.18%)d 0.00( 0.09%) 0.0000 -0.5452 -0.0058 0.0007 0.3011 0.0206 -0.7814 0.0050 0.0000 0.0000 0.0145 0.0000 0.0000 0.0197 0.0175 ( 60.81%) -0.7798* H 12 s(100.00%) -1.0000 -0.0018 36. (0.00262) RY ( 1) C 1 s( 0.05%)p99.99( 92.27%)d99.99( 7.68%) 0.0000 0.0037 0.0229 -0.0017 0.0139 0.7173 -0.0160 -0.6385 0.0000 0.0000 -0.0628 0.0000 0.0000 -0.2678 -0.0339 37. (0.00051) RY ( 2) C 1 s( 0.00%)p 1.00( 25.53%)d 2.92( 74.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.5047 0.0000 0.7620 0.4049 0.0000 0.0000 38. (0.00026) RY ( 3) C 1 s( 45.61%)p 1.12( 51.05%)d 0.07( 3.34%) 0.0000 -0.0108 0.6621 -0.1326 -0.0132 0.4527 -0.0054 0.5526 0.0000 0.0000 0.1399 0.0000 0.0000 -0.0905 0.0749 39. (0.00004) RY ( 4) C 1 s( 51.92%)p 0.85( 44.30%)d 0.07( 3.78%) 40. (0.00003) RY ( 5) C 1 s( 0.00%)p 1.00( 50.00%)d 1.00( 50.00%) 41. (0.00001) RY ( 6) C 1 s( 43.11%)p 0.04( 1.91%)d 1.28( 54.97%) 42. (0.00000) RY ( 7) C 1 s( 41.08%)p 0.03( 1.16%)d 1.41( 57.76%) 43. (0.00000) RY ( 8) C 1 s( 7.24%)p 0.89( 6.47%)d11.92( 86.29%) 44. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 24.58%)d 3.07( 75.42%) 45. (0.00000) RY (10) C 1 s( 11.00%)p 0.27( 3.02%)d 7.82( 85.98%) 46. (0.00398) RY ( 1) C 2 s( 4.59%)p19.69( 90.40%)d 1.09( 5.01%) 0.0000 0.0105 0.2134 0.0156 -0.0112 0.8029 0.0138 0.5089 0.0000 0.0000 -0.2212 0.0000 0.0000 0.0324 0.0127 47. (0.00318) RY ( 2) C 2 s( 3.82%)p23.34( 89.06%)d 1.87( 7.12%) 0.0000 0.0191 0.1918 0.0319 -0.0143 0.5066 -0.0046 -0.7961 0.0000 0.0000 0.2191 0.0000 0.0000 0.1523 0.0070 48. (0.00288) RY ( 3) C 2 s( 0.00%)p 1.00( 82.70%)d 0.21( 17.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.9088 0.0000 0.4087 -0.0771 0.0000 0.0000 49. (0.00038) RY ( 4) C 2 s( 9.07%)p 0.03( 0.24%)d10.00( 90.70%) 0.0000 0.0009 0.3011 0.0011 -0.0246 0.0324 0.0078 -0.0252 0.0000 0.0000 0.2087 0.0000 0.0000 -0.9136 -0.1698 50. (0.00020) RY ( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0058 0.0000 0.1729 0.9849 0.0000 0.0000 51. (0.00017) RY ( 6) C 2 s( 79.34%)p 0.07( 5.91%)d 0.19( 14.76%) 0.0000 -0.0087 0.6945 -0.5577 -0.0030 -0.2045 -0.0054 0.1311 0.0000 0.0000 0.2253 0.0000 0.0000 0.2899 -0.1131 52. (0.00006) RY ( 7) C 2 s( 8.36%)p 1.20( 10.02%)d 9.76( 81.61%) 53. (0.00001) RY ( 8) C 2 s( 90.31%)p 0.05( 4.43%)d 0.06( 5.26%) 54. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 17.37%)d 4.76( 82.63%) 55. (0.00000) RY (10) C 2 s( 4.60%)p 0.00( 0.01%)d20.74( 95.39%) 56. (0.00251) RY ( 1) C 3 s( 2.77%)p31.99( 88.54%)d 3.14( 8.69%) 0.0000 -0.0001 0.1648 -0.0230 -0.0126 -0.8251 0.0027 -0.4521 0.0000 0.0000 -0.1942 0.0000 0.0000 0.2163 0.0490 57. (0.00177) RY ( 2) C 3 s( 0.00%)p 1.00( 80.61%)d 0.24( 19.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0269 0.8974 0.0000 -0.4352 -0.0673 0.0000 0.0000 58. (0.00079) RY ( 3) C 3 s( 1.19%)p59.57( 70.87%)d23.49( 27.94%) 0.0000 0.0104 0.1067 0.0200 -0.0114 -0.3129 -0.0011 0.7814 0.0000 0.0000 0.1697 0.0000 0.0000 0.4803 0.1412 59. (0.00034) RY ( 4) C 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0973 0.0000 -0.3443 0.9337 0.0000 0.0000 60. (0.00017) RY ( 5) C 3 s( 83.82%)p 0.07( 6.09%)d 0.12( 10.09%) 0.0000 -0.0004 0.8520 -0.3350 -0.0181 0.2028 0.0073 -0.1392 0.0000 0.0000 0.3044 0.0000 0.0000 0.0537 0.0735 61. (0.00004) RY ( 6) C 3 s( 11.87%)p 1.09( 12.90%)d 6.34( 75.23%) 62. (0.00002) RY ( 7) C 3 s( 41.69%)p 0.29( 12.18%)d 1.11( 46.13%) 63. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 18.55%)d 4.39( 81.45%) 64. (0.00000) RY ( 9) C 3 s( 55.74%)p 0.08( 4.18%)d 0.72( 40.08%) 65. (0.00000) RY (10) C 3 s( 2.89%)p 1.88( 5.42%)d31.71( 91.69%) 66. (0.00195) RY ( 1) C 4 s( 1.79%)p50.47( 90.35%)d 4.39( 7.86%) 0.0000 -0.0114 0.1328 0.0121 0.0150 0.5784 -0.0173 -0.7539 0.0000 0.0000 0.0957 0.0000 0.0000 0.2541 0.0701 67. (0.00131) RY ( 2) C 4 s( 0.00%)p 1.00( 80.32%)d 0.25( 19.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.8960 0.0000 0.3890 0.2133 0.0000 0.0000 68. (0.00022) RY ( 3) C 4 s( 35.03%)p 1.29( 45.29%)d 0.56( 19.68%) 0.0000 -0.0072 0.5891 0.0565 0.0054 -0.5067 0.0184 -0.4425 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.4291 -0.1092 69. (0.00014) RY ( 4) C 4 s( 37.17%)p 1.31( 48.84%)d 0.38( 14.00%) 0.0000 0.0088 0.5128 0.3296 -0.0123 0.5573 -0.0095 0.4214 0.0000 0.0000 0.1468 0.0000 0.0000 -0.3332 -0.0862 70. (0.00002) RY ( 5) C 4 s( 0.00%)p 1.00( 8.25%)d11.13( 91.75%) 71. (0.00001) RY ( 6) C 4 s( 4.15%)p 0.63( 2.62%)d22.45( 93.23%) 72. (0.00001) RY ( 7) C 4 s( 29.66%)p 0.24( 7.22%)d 2.13( 63.12%) 73. (0.00000) RY ( 8) C 4 s( 0.00%)p 1.00( 11.55%)d 7.66( 88.45%) 74. (0.00000) RY ( 9) C 4 s( 66.19%)p 0.08( 5.21%)d 0.43( 28.60%) 75. (0.00000) RY (10) C 4 s( 26.02%)p 0.03( 0.66%)d 2.82( 73.32%) 76. (0.00076) RY ( 1) H 5 s(100.00%) -0.0002 1.0000 77. (0.00112) RY ( 1) H 6 s(100.00%) -0.0014 1.0000 78. (0.00112) RY ( 1) H 7 s(100.00%) -0.0014 1.0000 79. (0.00175) RY ( 1) H 8 s(100.00%) -0.0032 1.0000 80. (0.00175) RY ( 1) H 9 s(100.00%) -0.0032 1.0000 81. (0.00299) RY ( 1) C 10 s( 0.00%)p 1.00( 91.46%)d 0.09( 8.54%) 0.0000 0.0023 0.0059 0.0013 -0.0020 -0.1997 -0.0215 -0.9350 0.0000 0.0000 -0.2684 0.0000 0.0000 -0.1155 -0.0005 82. (0.00051) RY ( 2) C 10 s( 16.71%)p 4.96( 82.85%)d 0.03( 0.44%) 0.0000 -0.0018 0.4078 0.0281 0.0441 -0.8876 -0.0071 0.1968 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0514 0.0414 83. (0.00024) RY ( 3) C 10 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.9703 0.0000 0.2402 -0.0179 0.0000 0.0000 84. (0.00007) RY ( 4) C 10 s( 41.88%)p 0.08( 3.43%)d 1.31( 54.69%) 85. (0.00001) RY ( 5) C 10 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 86. (0.00001) RY ( 6) C 10 s( 18.97%)p 0.34( 6.48%)d 3.93( 74.55%) 87. (0.00000) RY ( 7) C 10 s( 48.33%)p 0.26( 12.59%)d 0.81( 39.08%) 88. (0.00000) RY ( 8) C 10 s( 60.72%)p 0.03( 1.65%)d 0.62( 37.62%) 89. (0.00000) RY ( 9) C 10 s( 0.00%)p 1.00( 5.38%)d17.59( 94.62%) 90. (0.00000) RY (10) C 10 s( 13.46%)p 0.13( 1.73%)d 6.30( 84.81%) 91. (0.00080) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 92. (0.00091) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 93. (0.00091) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 94. (0.00120) RY ( 1) H 14 s(100.00%) -0.0019 1.0000 95. (0.00120) RY ( 1) H 15 s(100.00%) -0.0019 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 =============================================================================== 6. BD ( 1) C 1- C 2 90.0 227.6 -- -- -- 90.0 48.7 1.1 10. BD ( 1) C 2- C 3 90.0 292.8 90.0 291.4 1.4 90.0 114.2 1.4 12. BD ( 2) C 2- C 10 90.0 169.2 178.9 168.7 88.9 179.1 348.9 89.1 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 6. BD ( 1) C 1- C 2 26. BD*( 1) C 2- C 10 1.61 1.21 0.039 6. BD ( 1) C 1- C 2 28. BD*( 1) C 3- C 4 1.87 0.92 0.037 6. BD ( 1) C 1- C 2 34. BD*( 1) C 10- H 11 2.38 1.01 0.044 6. BD ( 1) C 1- C 2 56. RY ( 1) C 3 1.08 1.40 0.035 6. BD ( 1) C 1- C 2 81. RY ( 1) C 10 1.11 1.72 0.039 7. BD ( 1) C 1- H 13 25. BD*( 1) C 2- C 3 3.28 0.90 0.048 7. BD ( 1) C 1- H 13 47. RY ( 2) C 2 0.51 1.54 0.025 8. BD ( 1) C 1- H 14 26. BD*( 1) C 2- C 10 1.34 1.15 0.035 8. BD ( 1) C 1- H 14 27. BD*( 2) C 2- C 10 3.87 0.53 0.040 8. BD ( 1) C 1- H 14 48. RY ( 3) C 2 0.64 1.37 0.027 9. BD ( 1) C 1- H 15 26. BD*( 1) C 2- C 10 1.34 1.15 0.035 9. BD ( 1) C 1- H 15 27. BD*( 2) C 2- C 10 3.87 0.53 0.040 9. BD ( 1) C 1- H 15 48. RY ( 3) C 2 0.64 1.37 0.027 10. BD ( 1) C 2- C 3 22. BD*( 1) C 1- H 13 1.04 0.98 0.028 10. BD ( 1) C 2- C 3 26. BD*( 1) C 2- C 10 1.70 1.21 0.040 10. BD ( 1) C 2- C 3 31. BD*( 1) C 4- H 5 1.05 0.98 0.029 10. BD ( 1) C 2- C 3 35. BD*( 1) C 10- H 12 2.17 1.01 0.042 10. BD ( 1) C 2- C 3 36. RY ( 1) C 1 0.94 1.35 0.032 10. BD ( 1) C 2- C 3 66. RY ( 1) C 4 0.84 1.44 0.031 10. BD ( 1) C 2- C 3 81. RY ( 1) C 10 0.99 1.71 0.037 11. BD ( 1) C 2- C 10 21. BD*( 1) C 1- C 2 1.59 1.03 0.036 11. BD ( 1) C 2- C 10 25. BD*( 1) C 2- C 3 1.74 1.03 0.038 11. BD ( 1) C 2- C 10 34. BD*( 1) C 10- H 11 1.13 1.09 0.031 11. BD ( 1) C 2- C 10 35. BD*( 1) C 10- H 12 1.13 1.09 0.031 11. BD ( 1) C 2- C 10 36. RY ( 1) C 1 0.65 1.43 0.027 11. BD ( 1) C 2- C 10 56. RY ( 1) C 3 0.62 1.48 0.027 12. BD ( 2) C 2- C 10 23. BD*( 1) C 1- H 14 2.62 0.70 0.038 12. BD ( 2) C 2- C 10 24. BD*( 1) C 1- H 15 2.62 0.70 0.038 12. BD ( 2) C 2- C 10 29. BD*( 1) C 3- H 8 2.35 0.70 0.036 12. BD ( 2) C 2- C 10 30. BD*( 1) C 3- H 9 2.35 0.70 0.036 13. BD ( 1) C 3- C 4 21. BD*( 1) C 1- C 2 2.13 0.94 0.040 13. BD ( 1) C 3- C 4 25. BD*( 1) C 2- C 3 0.67 0.94 0.022 13. BD ( 1) C 3- C 4 46. RY ( 1) C 2 1.32 1.57 0.041 14. BD ( 1) C 3- H 8 26. BD*( 1) C 2- C 10 1.60 1.14 0.038 14. BD ( 1) C 3- H 8 27. BD*( 2) C 2- C 10 4.20 0.52 0.042 14. BD ( 1) C 3- H 8 32. BD*( 1) C 4- H 6 2.72 0.91 0.044 14. BD ( 1) C 3- H 8 48. RY ( 3) C 2 0.68 1.37 0.027 14. BD ( 1) C 3- H 8 67. RY ( 2) C 4 0.57 1.42 0.025 15. BD ( 1) C 3- H 9 26. BD*( 1) C 2- C 10 1.60 1.14 0.038 15. BD ( 1) C 3- H 9 27. BD*( 2) C 2- C 10 4.20 0.52 0.042 15. BD ( 1) C 3- H 9 33. BD*( 1) C 4- H 7 2.72 0.91 0.044 15. BD ( 1) C 3- H 9 48. RY ( 3) C 2 0.68 1.37 0.027 15. BD ( 1) C 3- H 9 67. RY ( 2) C 4 0.57 1.42 0.025 16. BD ( 1) C 4- H 5 25. BD*( 1) C 2- C 3 3.27 0.89 0.048 16. BD ( 1) C 4- H 5 58. RY ( 3) C 3 0.52 1.55 0.025 17. BD ( 1) C 4- H 6 29. BD*( 1) C 3- H 8 2.50 0.90 0.042 17. BD ( 1) C 4- H 6 57. RY ( 2) C 3 0.61 1.61 0.028 18. BD ( 1) C 4- H 7 30. BD*( 1) C 3- H 9 2.50 0.90 0.042 18. BD ( 1) C 4- H 7 57. RY ( 2) C 3 0.61 1.61 0.028 19. BD ( 1) C 10- H 11 21. BD*( 1) C 1- C 2 5.12 0.90 0.061 19. BD ( 1) C 10- H 11 26. BD*( 1) C 2- C 10 0.94 1.16 0.029 19. BD ( 1) C 10- H 11 47. RY ( 2) C 2 2.28 1.55 0.053 20. BD ( 1) C 10- H 12 25. BD*( 1) C 2- C 3 5.62 0.90 0.064 20. BD ( 1) C 10- H 12 26. BD*( 1) C 2- C 10 0.94 1.15 0.029 20. BD ( 1) C 10- H 12 46. RY ( 1) C 2 2.07 1.53 0.050 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H10) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17696 2. CR ( 1) C 2 2.00000 -10.18905 3. CR ( 1) C 3 1.99999 -10.18440 4. CR ( 1) C 4 1.99999 -10.17314 5. CR ( 1) C 10 2.00000 -10.16456 6. BD ( 1) C 1- C 2 1.98275 -0.52084 34(v),28(v),26(g),81(v) 56(v) 7. BD ( 1) C 1- H 13 1.99076 -0.46161 25(v),47(v) 8. BD ( 1) C 1- H 14 1.98161 -0.45990 27(v),26(v),48(v) 9. BD ( 1) C 1- H 15 1.98161 -0.45990 27(v),26(v),48(v) 10. BD ( 1) C 2- C 3 1.97873 -0.51816 35(v),26(g),31(v),22(v) 81(v),36(v),66(v) 11. BD ( 1) C 2- C 10 1.98683 -0.59810 25(g),21(g),35(g),34(g) 36(v),56(v) 12. BD ( 2) C 2- C 10 1.96371 -0.25044 23(v),24(v),29(v),30(v) 13. BD ( 1) C 3- C 4 1.99104 -0.50798 21(v),46(v),25(g) 14. BD ( 1) C 3- H 8 1.97125 -0.45247 27(v),32(v),26(v),48(v) 67(v) 15. BD ( 1) C 3- H 9 1.97125 -0.45247 27(v),33(v),26(v),48(v) 67(v) 16. BD ( 1) C 4- H 5 1.98965 -0.45790 25(v),58(v) 17. BD ( 1) C 4- H 6 1.99089 -0.45743 29(v),57(v) 18. BD ( 1) C 4- H 7 1.99089 -0.45743 30(v),57(v) 19. BD ( 1) C 10- H 11 1.98535 -0.46743 21(v),47(v),26(g) 20. BD ( 1) C 10- H 12 1.98557 -0.46587 25(v),46(v),26(g) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.01727 0.43198 22. BD*( 1) C 1- H 13 0.00481 0.46273 23. BD*( 1) C 1- H 14 0.01013 0.44817 24. BD*( 1) C 1- H 15 0.01013 0.44817 25. BD*( 1) C 2- C 3 0.02723 0.43608 26. BD*( 1) C 2- C 10 0.01360 0.68766 27. BD*( 2) C 2- C 10 0.06026 0.07001 28. BD*( 1) C 3- C 4 0.00616 0.40138 29. BD*( 1) C 3- H 8 0.01596 0.44675 30. BD*( 1) C 3- H 9 0.01596 0.44675 31. BD*( 1) C 4- H 5 0.00457 0.46362 32. BD*( 1) C 4- H 6 0.00800 0.45911 33. BD*( 1) C 4- H 7 0.00800 0.45911 34. BD*( 1) C 10- H 11 0.00883 0.49316 35. BD*( 1) C 10- H 12 0.00823 0.48892 36. RY ( 1) C 1 0.00262 0.82943 37. RY ( 2) C 1 0.00051 1.74785 38. RY ( 3) C 1 0.00026 1.01479 39. RY ( 4) C 1 0.00004 1.41000 40. RY ( 5) C 1 0.00003 1.27696 41. RY ( 6) C 1 0.00001 2.60259 42. RY ( 7) C 1 0.00000 3.02133 43. RY ( 8) C 1 0.00000 2.07442 44. RY ( 9) C 1 0.00000 1.57354 45. RY (10) C 1 0.00000 2.20324 46. RY ( 1) C 2 0.00398 1.05931 47. RY ( 2) C 2 0.00318 1.08295 48. RY ( 3) C 2 0.00288 0.91390 49. RY ( 4) C 2 0.00038 2.27134 50. RY ( 5) C 2 0.00020 1.91219 51. RY ( 6) C 2 0.00017 2.32746 52. RY ( 7) C 2 0.00006 2.16345 53. RY ( 8) C 2 0.00001 2.96863 54. RY ( 9) C 2 0.00000 1.77104 55. RY (10) C 2 0.00000 2.38981 56. RY ( 1) C 3 0.00251 0.88141 57. RY ( 2) C 3 0.00177 1.15514 58. RY ( 3) C 3 0.00079 1.09432 59. RY ( 4) C 3 0.00034 1.90361 60. RY ( 5) C 3 0.00017 1.78801 61. RY ( 6) C 3 0.00004 2.02452 62. RY ( 7) C 3 0.00002 2.73361 63. RY ( 8) C 3 0.00000 1.76710 64. RY ( 9) C 3 0.00000 3.01789 65. RY (10) C 3 0.00000 2.01050 66. RY ( 1) C 4 0.00195 0.91997 67. RY ( 2) C 4 0.00131 0.96984 68. RY ( 3) C 4 0.00022 1.13837 69. RY ( 4) C 4 0.00014 1.34007 70. RY ( 5) C 4 0.00002 1.93279 71. RY ( 6) C 4 0.00001 2.06996 72. RY ( 7) C 4 0.00001 1.83203 73. RY ( 8) C 4 0.00000 1.73260 74. RY ( 9) C 4 0.00000 3.15484 75. RY (10) C 4 0.00000 2.62214 76. RY ( 1) H 5 0.00076 0.65729 77. RY ( 1) H 6 0.00112 0.68475 78. RY ( 1) H 7 0.00112 0.68475 79. RY ( 1) H 8 0.00175 0.68012 80. RY ( 1) H 9 0.00175 0.68012 81. RY ( 1) C 10 0.00299 1.19432 82. RY ( 2) C 10 0.00051 0.69400 83. RY ( 3) C 10 0.00024 0.66025 84. RY ( 4) C 10 0.00007 2.02500 85. RY ( 5) C 10 0.00001 1.70948 86. RY ( 6) C 10 0.00001 2.40647 87. RY ( 7) C 10 0.00000 1.58087 88. RY ( 8) C 10 0.00000 3.47525 89. RY ( 9) C 10 0.00000 1.88315 90. RY (10) C 10 0.00000 2.06437 91. RY ( 1) H 11 0.00080 0.68990 92. RY ( 1) H 12 0.00091 0.64163 93. RY ( 1) H 13 0.00091 0.67031 94. RY ( 1) H 14 0.00120 0.67308 95. RY ( 1) H 15 0.00120 0.67308 ------------------------------- Total Lewis 39.74187 ( 99.3547%) Valence non-Lewis 0.21915 ( 0.5479%) Rydberg non-Lewis 0.03898 ( 0.0974%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 D 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2156925 words of 99960565 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 17 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.25813, f(w)=0.88873 converged after 75 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.25813 0.01097 0.88873 0.92701 0.92701 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 1 0 0 0 0 0 0 2 0 0 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 2 0 0 0 0 0 0 0 0 1 1 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 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* 88.12 2 (2) 0.89 C 2- C 3, ( C 2- C 10), ( C 3- H 8), C 10 3 (2) 0.89 C 2- C 3, ( C 2- C 10), ( C 3- H 9), C 10 4 0.85 C 1- C 2, ( C 1- H 14), ( C 2- C 10), C 10 5 0.85 C 1- C 2, ( C 1- H 15), ( C 2- C 10), C 10 6 0.63 ( C 2- C 3), C 2- C 10, ( C 10- H 12), C 3 7 0.63 ( C 1- C 2), C 2- C 10, ( C 10- H 11), C 1 8 0.52 C 1- C 2, ( C 1- H 14), ( C 2- C 10), H 14 9 0.52 C 1- C 2, ( C 1- H 15), ( C 2- C 10), H 15 10 0.47 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 11 0.47 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 12 0.44 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 13 0.44 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 14 0.43 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 15 0.38 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 16 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 0.37 C 2- C 3, ( C 2- C 10), ( C 3- H 8), H 8 18 0.37 C 2- C 3, ( C 2- C 10), ( C 3- H 9), H 9 19 0.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 20 0.32 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 21 0.31 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 22 0.30 ( C 2- C 10), ( C 10- H 12), C 10, H 12 23 0.28 ( C 2- C 10), ( C 10- H 11), C 10, H 11 24 0.24 ( C 1- C 2), C 2- C 10, ( C 10- H 11), H 11 25 0.18 ( C 2- C 3), C 2- C 10, ( C 10- H 12), H 12 26 0.18 ( C 1- C 2), ( C 2- C 10), C 2, C 10 27 0.18 ( C 2- C 3), ( C 2- C 10), C 2, C 10 28-29 0.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0097 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0168 0.0079 1.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9809 --- 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0359 --- 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0081 0.0102 1.0184 0.0000 0.0000 0.0000 0.9782 0.9782 c 0.0000 0.9732 --- 0.9807 0.0000 0.0000 0.0000 0.7426 0.7426 i 0.0000 0.0350 --- 0.0378 0.0000 0.0000 0.0000 0.2356 0.2356 4. C t 0.0000 0.0000 1.0184 0.0038 0.9927 0.9909 0.9909 0.0000 0.0000 c 0.0000 0.0000 0.9807 --- 0.7582 0.7594 0.7594 0.0000 0.0000 i 0.0000 0.0000 0.0378 --- 0.2345 0.2315 0.2315 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9927 0.0031 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7582 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2345 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9909 0.0000 0.0047 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7594 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2315 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9909 0.0000 0.0000 0.0047 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7594 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2315 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9782 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 c 0.0000 0.0000 0.7426 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2356 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2356 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. C t 0.0000 1.9546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 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 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 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2338 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 0.9930 0.9863 0.9863 c 0.0000 0.0000 0.0000 0.7557 0.7524 0.7524 i 0.0000 0.0000 0.0000 0.2373 0.2338 0.2338 2. C t 1.9546 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.8665 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0881 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. 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 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. 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 7. 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 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. C t 0.0442 0.9886 0.9888 0.0000 0.0000 0.0000 c --- 0.7742 0.7750 0.0000 0.0000 0.0000 i --- 0.2143 0.2138 0.0000 0.0000 0.0000 11. H t 0.9886 0.0051 0.0000 0.0000 0.0000 0.0000 c 0.7742 --- 0.0000 0.0000 0.0000 0.0000 i 0.2143 --- 0.0000 0.0000 0.0000 0.0000 12. H t 0.9888 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.7750 0.0000 --- 0.0000 0.0000 0.0000 i 0.2138 0.0000 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0032 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 0.0052 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 0.0052 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 3.9824 3.2415 0.7409 2. C 3.9796 3.8206 0.1590 3. C 3.9830 3.4390 0.5439 4. C 3.9929 3.2576 0.7352 5. H 0.9927 0.7582 0.2345 6. H 0.9909 0.7594 0.2315 7. H 0.9909 0.7594 0.2315 8. H 0.9782 0.7426 0.2356 9. H 0.9782 0.7426 0.2356 10. C 3.9320 3.4158 0.5162 11. H 0.9886 0.7742 0.2143 12. H 0.9888 0.7750 0.2138 13. H 0.9930 0.7557 0.2373 14. H 0.9863 0.7524 0.2338 15. H 0.9863 0.7524 0.2338 $NRTSTR STR ! Wgt = 88.12% BOND S 1 2 S 1 13 S 1 14 S 1 15 S 2 3 D 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 S 10 11 S 10 12 END END $END Maximum scratch memory used by NBO was 2452702 words (18.71 MB) Maximum scratch memory used by G09NBO was 54325 words (0.41 MB) Read Unf file /scratch/webmo-13362/379415/Gau-1157.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H10 NBO 2-methyl-1-butene Cs NAtoms= 15 NBasis= 95 NBsUse= 95 ICharg= 0 Multip= 1 NE= 40 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= -196.539771788 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C5H10\BESSELMAN\10-Jun-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 5H10 NBO 2-methyl-1-butene Cs\\0,1\C\C,1,1.510207742\C,2,1.515618417,1 ,114.7971482\C,3,1.529798545,2,116.6607155,1,180.,0\H,4,1.095347726,3, 110.4868222,2,180.,0\H,4,1.095740183,3,111.4105135,2,-60.23397483,0\H, 4,1.095740183,3,111.4105135,2,60.23397483,0\H,3,1.101422178,4,109.2911 326,5,56.97149069,0\H,3,1.101422178,4,109.2911326,5,-56.97149069,0\C,2 ,1.336819102,1,121.5268413,3,180.,0\H,10,1.085660038,2,122.500148,1,18 0.,0\H,10,1.087198257,2,121.2341044,1,0.,0\H,1,1.094328476,2,111.83689 57,3,180.,0\H,1,1.099003235,2,111.1368,3,-59.15195851,0\H,1,1.09900323 5,2,111.1368,3,59.15195851,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=- 196.5397718\RMSD=8.607e-09\Dipole=0.1879026,0.,-0.0894118\Quadrupole=0 .3478399,-0.8517622,0.5039224,0.,0.0625389,0.\PG=CS [SG(C5H4),X(H6)]\\ @ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 06:31:58 2019.