Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200925/Gau-17772.inp" -scrdir="/scratch/webmo-13362/200925/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17773. 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 22-Jan-2018 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ------------ Cyclopentane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 5 D9 0 H 2 B12 1 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54158 B2 1.53659 B3 1.54158 B4 1.55645 B5 1.09543 B6 1.09543 B7 1.0954 B8 1.09743 B9 1.09592 B10 1.09892 B11 1.09892 B12 1.09592 B13 1.0954 B14 1.09743 A1 103.31002 A2 103.31002 A3 105.29756 A4 111.41435 A5 110.80861 A6 112.73979 A7 109.38877 A8 113.46343 A9 109.56348 A10 110.20695 A11 112.9852 A12 112.73979 A13 109.38877 D1 -41.52641 D2 33.5393 D3 107.82846 D4 -133.76961 D5 156.76661 D6 -84.5858 D7 -164.21878 D8 75.90994 D9 -83.44437 D10 156.54947 D11 156.76661 D12 -84.5858 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 1.541579 3 6 0 1.495319 0.000000 1.895333 4 6 0 2.099248 -0.994560 0.884104 5 6 0 1.251350 -0.829485 -0.410642 6 1 0 1.816997 -0.317288 -1.196565 7 1 0 0.967845 -1.806319 -0.817334 8 1 0 3.168242 -0.827692 0.712924 9 1 0 1.996057 -2.016053 1.271738 10 1 0 1.697236 -0.273407 2.937214 11 1 0 1.911443 1.004326 1.734735 12 1 0 -0.467930 -0.919012 1.921158 13 1 0 -0.549641 0.846045 1.969528 14 1 0 -0.928326 -0.398522 -0.423422 15 1 0 0.097676 1.030575 -0.364321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541579 0.000000 3 C 2.414180 1.536594 0.000000 4 C 2.485485 2.414180 1.541579 0.000000 5 C 1.556454 2.462740 2.462740 1.556454 0.000000 6 H 2.198617 3.301451 3.124737 2.206252 1.095435 7 H 2.206252 3.124737 3.301451 2.198617 1.095435 8 H 3.351282 3.377795 2.209488 1.095397 2.221909 9 H 3.109025 2.849830 2.168889 1.097432 2.189278 10 H 3.403320 2.214308 1.095919 2.212902 3.422891 11 H 2.769764 2.167855 1.098919 2.180456 2.898488 12 H 2.180456 1.098919 2.167855 2.769764 2.898488 13 H 2.212902 1.095919 2.214308 3.403320 3.422891 14 H 1.095397 2.209488 3.377795 3.351282 2.221909 15 H 1.097432 2.168889 2.849830 3.109025 2.189278 6 7 8 9 10 6 H 0.000000 7 H 1.755588 0.000000 8 H 2.394269 2.853270 0.000000 9 H 3.001731 2.337826 1.760253 0.000000 10 H 4.135746 4.120493 2.723702 2.428975 0.000000 11 H 3.216847 3.911925 2.445390 3.056831 1.767609 12 H 3.911925 3.216847 3.832742 2.774253 2.477321 13 H 4.120493 4.135746 4.266510 3.893469 2.690362 14 H 2.853270 2.394269 4.272861 3.747265 4.266510 15 H 2.337826 3.001731 3.747265 3.944932 3.893469 11 12 13 14 15 11 H 0.000000 12 H 3.065192 0.000000 13 H 2.477321 1.767609 0.000000 14 H 3.832742 2.445390 2.723702 0.000000 15 H 2.774253 3.056831 2.428975 1.760253 0.000000 Stoichiometry C5H10 Framework group C2[C2(C),X(C4H10)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.242742 0.371614 2 6 0 -0.328786 -0.694392 -1.031125 3 6 0 0.328786 0.694392 -1.031125 4 6 0 0.000000 1.242742 0.371614 5 6 0 0.000000 0.000000 1.308706 6 1 0 0.877768 -0.006765 1.964034 7 1 0 -0.877768 0.006765 1.964034 8 1 0 0.701561 2.017956 0.698341 9 1 0 -0.996531 1.702219 0.358804 10 1 0 -0.025502 1.344939 -1.838780 11 1 0 1.415789 0.586848 -1.151453 12 1 0 -1.415789 -0.586848 -1.151453 13 1 0 0.025502 -1.344939 -1.838780 14 1 0 -0.701561 -2.017956 0.698341 15 1 0 0.996531 -1.702219 0.358804 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4618478 6.4524265 3.7252116 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 49 symmetry adapted cartesian basis functions of A symmetry. There are 46 symmetry adapted cartesian basis functions of B symmetry. There are 49 symmetry adapted basis functions of A symmetry. There are 46 symmetry adapted basis functions of B symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9244743309 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 95 RedAO= T EigKep= 3.00D-03 NBF= 49 46 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 49 46 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) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=15657475. 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) = -196.557123558 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17302 -10.17290 -10.17285 -10.17270 -10.17257 Alpha occ. eigenvalues -- -0.82127 -0.69788 -0.69762 -0.56173 -0.55457 Alpha occ. eigenvalues -- -0.47165 -0.46818 -0.40688 -0.40552 -0.33098 Alpha occ. eigenvalues -- -0.33049 -0.32613 -0.32274 -0.31765 -0.30920 Alpha virt. eigenvalues -- 0.08545 0.10077 0.14733 0.14787 0.17190 Alpha virt. eigenvalues -- 0.17842 0.17914 0.18666 0.19238 0.19271 Alpha virt. eigenvalues -- 0.21665 0.25342 0.25971 0.30149 0.31419 Alpha virt. eigenvalues -- 0.51353 0.54574 0.55149 0.57957 0.58985 Alpha virt. eigenvalues -- 0.59451 0.65610 0.66419 0.67585 0.67698 Alpha virt. eigenvalues -- 0.72854 0.75159 0.80836 0.82292 0.85633 Alpha virt. eigenvalues -- 0.86765 0.87503 0.89556 0.89635 0.93764 Alpha virt. eigenvalues -- 0.93834 0.95567 0.95687 0.97189 1.02082 Alpha virt. eigenvalues -- 1.18189 1.31901 1.34340 1.34519 1.57205 Alpha virt. eigenvalues -- 1.63440 1.66187 1.78826 1.80140 1.81705 Alpha virt. eigenvalues -- 1.86235 1.91070 1.97689 1.99988 2.01664 Alpha virt. eigenvalues -- 2.05375 2.06680 2.08795 2.17354 2.23694 Alpha virt. eigenvalues -- 2.24987 2.38201 2.38546 2.44085 2.53207 Alpha virt. eigenvalues -- 2.54501 2.61894 2.61975 2.63154 2.83839 Alpha virt. eigenvalues -- 4.14266 4.27340 4.27510 4.54663 4.61050 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17302 -10.17290 -10.17285 -10.17270 -10.17257 1 1 C 1S 0.48595 0.66156 -0.15818 0.48163 -0.23540 2 2S 0.02422 0.03341 -0.00788 0.02489 -0.01186 3 2PX 0.00004 0.00008 0.00002 0.00007 0.00007 4 2PY -0.00003 0.00011 -0.00002 0.00005 0.00000 5 2PZ -0.00004 -0.00001 -0.00006 -0.00012 -0.00004 6 3S -0.00557 -0.01137 0.00334 -0.01639 0.00742 7 3PX -0.00002 -0.00050 0.00001 -0.00007 -0.00075 8 3PY 0.00030 -0.00072 0.00083 -0.00316 0.00060 9 3PZ 0.00063 -0.00029 0.00191 0.00087 -0.00132 10 4XX -0.00443 -0.00582 0.00143 -0.00408 0.00206 11 4YY -0.00461 -0.00603 0.00129 -0.00410 0.00200 12 4ZZ -0.00468 -0.00608 0.00150 -0.00400 0.00192 13 4XY 0.00004 0.00002 -0.00004 0.00001 -0.00003 14 4XZ -0.00007 -0.00004 0.00005 0.00000 -0.00002 15 4YZ -0.00012 0.00000 -0.00009 0.00003 0.00010 16 2 C 1S 0.21939 0.23534 -0.53548 -0.39764 0.66167 17 2S 0.01068 0.01202 -0.02693 -0.02033 0.03358 18 2PX -0.00001 -0.00004 0.00005 0.00002 0.00001 19 2PY -0.00004 0.00010 0.00000 -0.00016 0.00006 20 2PZ -0.00008 0.00002 -0.00012 -0.00002 0.00009 21 3S -0.00071 -0.00345 0.00706 0.00954 -0.01737 22 3PX -0.00009 0.00009 -0.00036 0.00003 -0.00108 23 3PY 0.00012 -0.00165 -0.00044 -0.00059 -0.00180 24 3PZ 0.00098 0.00051 0.00055 0.00238 -0.00137 25 4XX -0.00213 -0.00207 0.00484 0.00349 -0.00579 26 4YY -0.00217 -0.00215 0.00505 0.00357 -0.00568 27 4ZZ -0.00217 -0.00231 0.00497 0.00345 -0.00576 28 4XY -0.00006 0.00000 0.00011 0.00009 0.00004 29 4XZ -0.00006 -0.00006 0.00006 0.00000 -0.00001 30 4YZ 0.00013 0.00004 -0.00007 0.00002 0.00005 31 3 C 1S 0.21939 -0.23534 -0.53548 -0.39764 -0.66167 32 2S 0.01068 -0.01202 -0.02693 -0.02033 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0.00155 -0.00064 0.00108 -0.00103 94 15 H 1S -0.00014 0.00000 0.00000 0.00035 -0.00008 95 2S 0.00131 0.00218 -0.00033 0.00160 -0.00041 6 7 8 9 10 O O O O O Eigenvalues -- -0.82127 -0.69788 -0.69762 -0.56173 -0.55457 1 1 C 1S -0.09490 -0.12566 -0.04193 0.06037 0.08852 2 2S 0.17708 0.24309 0.08123 -0.12090 -0.18099 3 2PX -0.00305 -0.00642 0.00926 -0.06335 -0.01121 4 2PY 0.05016 -0.02007 0.02434 0.03941 0.11782 5 2PZ -0.01836 -0.02782 0.09740 -0.09735 0.04078 6 3S 0.13383 0.21726 0.07199 -0.13071 -0.17890 7 3PX 0.00145 -0.00046 0.00199 -0.02537 -0.00492 8 3PY 0.00933 -0.00671 0.00454 0.01080 0.05171 9 3PZ -0.00271 -0.00565 0.02346 -0.03033 0.01029 10 4XX -0.00311 0.00127 -0.00004 -0.00420 -0.00694 11 4YY 0.00308 -0.00338 0.00488 -0.00109 0.00315 12 4ZZ 0.00073 -0.00105 -0.00564 0.01023 0.01024 13 4XY -0.00035 0.00001 0.00090 -0.00162 -0.00097 14 4XZ 0.00056 -0.00006 -0.00205 0.00479 0.00243 15 4YZ -0.00131 -0.00346 0.00961 -0.00203 0.00770 16 2 C 1S -0.09922 -0.07610 0.10312 -0.10175 -0.03536 17 2S 0.18501 0.14723 -0.19956 0.20483 0.07268 18 2PX 0.02081 -0.00644 -0.01223 -0.10231 -0.00604 19 2PY 0.03018 -0.07439 -0.04375 -0.06640 0.07509 20 2PZ 0.04303 0.04424 0.04320 -0.05596 -0.09722 21 3S 0.14057 0.13170 -0.17795 0.21916 0.07117 22 3PX 0.00198 -0.00259 -0.00069 -0.03789 -0.00414 23 3PY 0.00537 -0.01843 -0.00953 -0.02031 0.02251 24 3PZ 0.00804 0.00882 0.01166 -0.01769 -0.03791 25 4XX -0.00221 -0.00079 -0.00127 0.00419 0.00308 26 4YY 0.00077 -0.00774 -0.00274 -0.00912 0.00102 27 4ZZ 0.00176 0.00642 0.00703 -0.00282 -0.00642 28 4XY 0.00181 -0.00504 -0.00223 -0.00785 0.00274 29 4XZ 0.00197 0.00158 0.00162 -0.00242 -0.00324 30 4YZ 0.00154 -0.00274 -0.00337 0.00838 0.00573 31 3 C 1S -0.09922 0.07610 0.10312 0.10175 -0.03536 32 2S 0.18501 -0.14723 -0.19956 -0.20483 0.07268 33 2PX -0.02081 -0.00644 0.01223 -0.10231 0.00604 34 2PY -0.03018 -0.07439 0.04375 -0.06640 -0.07509 35 2PZ 0.04303 -0.04424 0.04320 0.05596 -0.09722 36 3S 0.14057 -0.13170 -0.17795 -0.21916 0.07117 37 3PX -0.00198 -0.00259 0.00069 -0.03789 0.00414 38 3PY -0.00537 -0.01843 0.00953 -0.02031 -0.02251 39 3PZ 0.00804 -0.00882 0.01166 0.01769 -0.03791 40 4XX -0.00221 0.00079 -0.00127 -0.00419 0.00308 41 4YY 0.00077 0.00774 -0.00274 0.00912 0.00102 42 4ZZ 0.00176 -0.00642 0.00703 0.00282 -0.00642 43 4XY 0.00181 0.00504 -0.00223 0.00785 0.00274 44 4XZ -0.00197 0.00158 -0.00162 -0.00242 0.00324 45 4YZ -0.00154 -0.00274 0.00337 0.00838 -0.00573 46 4 C 1S -0.09490 0.12566 -0.04193 -0.06037 0.08852 47 2S 0.17708 -0.24309 0.08123 0.12090 -0.18099 48 2PX 0.00305 -0.00642 -0.00926 -0.06335 0.01121 49 2PY -0.05016 -0.02007 -0.02434 0.03941 -0.11782 50 2PZ -0.01836 0.02782 0.09740 0.09735 0.04078 51 3S 0.13383 -0.21726 0.07199 0.13071 -0.17890 52 3PX -0.00145 -0.00046 -0.00199 -0.02537 0.00492 53 3PY -0.00933 -0.00671 -0.00454 0.01080 -0.05171 54 3PZ -0.00271 0.00565 0.02346 0.03033 0.01029 55 4XX -0.00311 -0.00127 -0.00004 0.00420 -0.00694 56 4YY 0.00308 0.00338 0.00488 0.00109 0.00315 57 4ZZ 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4ZZ -0.00138 -0.00118 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00170 0.02782 0.06418 0.00000 0.03348 77 2S -0.00071 0.01170 0.04242 0.00000 0.02151 78 7 H 1S -0.00170 0.02782 0.06418 0.00000 0.03348 79 2S -0.00071 0.01170 0.04242 0.00000 0.02151 80 8 H 1S 0.00000 -0.00010 -0.00006 -0.00030 -0.00003 81 2S 0.00011 -0.00183 -0.00095 -0.00475 -0.00055 82 9 H 1S 0.00000 -0.00012 -0.00014 -0.00028 -0.00007 83 2S 0.00012 -0.00200 -0.00199 -0.00380 -0.00135 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00010 0.00000 0.00007 0.00032 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 0.00009 -0.00002 -0.00009 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 0.00009 -0.00002 -0.00009 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00010 0.00000 0.00007 0.00032 92 14 H 1S 0.00000 -0.00010 -0.00006 -0.00030 -0.00003 93 2S 0.00011 -0.00183 -0.00095 -0.00475 -0.00055 94 15 H 1S 0.00000 -0.00012 -0.00014 -0.00028 -0.00007 95 2S 0.00012 -0.00200 -0.00199 -0.00380 -0.00135 66 67 68 69 70 66 3S 0.28345 67 3PX 0.00000 0.08444 68 3PY 0.00000 0.00000 0.08471 69 3PZ 0.00000 0.00000 0.00000 0.08499 70 4XX 0.00077 0.00000 0.00000 0.00000 0.00102 71 4YY -0.00400 0.00000 0.00000 0.00000 -0.00021 72 4ZZ -0.00040 0.00000 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03250 0.04134 0.00000 0.02189 0.00253 77 2S 0.00870 0.04296 -0.00001 0.02203 0.00251 78 7 H 1S 0.03250 0.04134 0.00000 0.02189 0.00253 79 2S 0.00870 0.04296 -0.00001 0.02203 0.00251 80 8 H 1S -0.00224 -0.00048 -0.00237 -0.00035 0.00000 81 2S -0.00781 -0.00180 -0.00768 -0.00129 0.00000 82 9 H 1S -0.00200 -0.00119 -0.00275 -0.00021 0.00000 83 2S -0.00710 -0.00430 -0.00765 -0.00170 0.00011 84 10 H 1S 0.00011 0.00000 0.00009 0.00014 0.00000 85 2S 0.00170 0.00000 0.00078 0.00209 0.00000 86 11 H 1S -0.00018 0.00000 -0.00001 0.00002 0.00000 87 2S -0.00119 0.00039 -0.00008 0.00046 0.00002 88 12 H 1S -0.00018 0.00000 -0.00001 0.00002 0.00000 89 2S -0.00119 0.00039 -0.00008 0.00046 0.00002 90 13 H 1S 0.00011 0.00000 0.00009 0.00014 0.00000 91 2S 0.00170 0.00000 0.00078 0.00209 0.00000 92 14 H 1S -0.00224 -0.00048 -0.00237 -0.00035 0.00000 93 2S -0.00781 -0.00180 -0.00768 -0.00129 0.00000 94 15 H 1S -0.00200 -0.00119 -0.00275 -0.00021 0.00000 95 2S -0.00710 -0.00430 -0.00765 -0.00170 0.00011 71 72 73 74 75 71 4YY 0.00146 72 4ZZ -0.00009 0.00056 73 4XY 0.00000 0.00000 0.00038 74 4XZ 0.00000 0.00000 0.00000 0.00181 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 76 6 H 1S -0.00102 0.00033 0.00000 0.00393 0.00000 77 2S -0.00224 0.00062 0.00000 0.00091 0.00000 78 7 H 1S -0.00102 0.00033 0.00000 0.00393 0.00000 79 2S -0.00224 0.00062 0.00000 0.00091 0.00000 80 8 H 1S 0.00005 0.00000 0.00002 0.00001 0.00000 81 2S 0.00037 -0.00011 0.00010 0.00004 -0.00008 82 9 H 1S 0.00002 0.00000 0.00004 0.00002 0.00000 83 2S 0.00011 -0.00006 0.00017 0.00014 -0.00005 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00004 -0.00001 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 -0.00004 -0.00001 -0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 92 14 H 1S 0.00005 0.00000 0.00002 0.00001 0.00000 93 2S 0.00037 -0.00011 0.00010 0.00004 -0.00008 94 15 H 1S 0.00002 0.00000 0.00004 0.00002 0.00000 95 2S 0.00011 -0.00006 0.00017 0.00014 -0.00005 76 77 78 79 80 76 6 H 1S 0.21495 77 2S 0.11366 0.15460 78 7 H 1S -0.00050 -0.00767 0.21495 79 2S -0.00767 -0.02248 0.11366 0.15460 80 8 H 1S -0.00002 -0.00123 0.00000 0.00030 0.21459 81 2S -0.00118 -0.00549 0.00031 0.00275 0.11337 82 9 H 1S 0.00000 0.00038 -0.00003 -0.00146 -0.00050 83 2S 0.00037 0.00388 -0.00154 -0.00639 -0.00775 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00013 0.00000 -0.00018 0.00015 86 11 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00002 87 2S 0.00003 0.00058 0.00000 -0.00006 -0.00100 88 12 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 89 2S 0.00000 -0.00006 0.00003 0.00058 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00018 0.00000 -0.00013 0.00000 92 14 H 1S 0.00000 0.00030 -0.00002 -0.00123 0.00000 93 2S 0.00031 0.00275 -0.00118 -0.00549 0.00000 94 15 H 1S -0.00003 -0.00146 0.00000 0.00038 0.00000 95 2S -0.00154 -0.00639 0.00037 0.00388 0.00000 81 82 83 84 85 81 2S 0.15424 82 9 H 1S -0.00739 0.21503 83 2S -0.02224 0.11496 0.15979 84 10 H 1S 0.00013 -0.00002 -0.00100 0.21441 85 2S 0.00150 -0.00095 -0.00467 0.11334 0.15460 86 11 H 1S -0.00093 0.00000 0.00042 -0.00049 -0.00725 87 2S -0.00468 0.00041 0.00466 -0.00767 -0.02216 88 12 H 1S 0.00000 0.00000 0.00017 -0.00001 -0.00077 89 2S -0.00006 0.00017 0.00224 -0.00081 -0.00401 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 91 2S -0.00018 0.00000 -0.00012 0.00005 0.00092 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00011 0.00000 -0.00011 0.00000 -0.00018 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00011 0.00000 -0.00006 0.00000 -0.00012 86 87 88 89 90 86 11 H 1S 0.21452 87 2S 0.11579 0.16390 88 12 H 1S 0.00000 0.00042 0.21452 89 2S 0.00042 0.00491 0.11579 0.16390 90 13 H 1S -0.00001 -0.00081 -0.00049 -0.00767 0.21441 91 2S -0.00077 -0.00401 -0.00725 -0.02216 0.11334 92 14 H 1S 0.00000 0.00000 -0.00002 -0.00100 0.00000 93 2S 0.00000 -0.00006 -0.00093 -0.00468 0.00013 94 15 H 1S 0.00000 0.00017 0.00000 0.00041 -0.00002 95 2S 0.00017 0.00224 0.00042 0.00466 -0.00100 91 92 93 94 95 91 2S 0.15460 92 14 H 1S 0.00015 0.21459 93 2S 0.00150 0.11337 0.15424 94 15 H 1S -0.00095 -0.00050 -0.00739 0.21503 95 2S -0.00467 -0.00775 -0.02224 0.11496 0.15979 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68120 3 2PX 0.71481 4 2PY 0.70170 5 2PZ 0.67685 6 3S 0.59494 7 3PX 0.33301 8 3PY 0.28750 9 3PZ 0.25936 10 4XX 0.00592 11 4YY 0.00085 12 4ZZ -0.00571 13 4XY 0.01068 14 4XZ 0.00425 15 4YZ 0.00919 16 2 C 1S 1.99214 17 2S 0.68130 18 2PX 0.70853 19 2PY 0.69071 20 2PZ 0.69762 21 3S 0.59782 22 3PX 0.31716 23 3PY 0.27278 24 3PZ 0.28013 25 4XX 0.00756 26 4YY -0.00313 27 4ZZ 0.00102 28 4XY 0.00527 29 4XZ 0.00412 30 4YZ 0.01065 31 3 C 1S 1.99214 32 2S 0.68130 33 2PX 0.70853 34 2PY 0.69071 35 2PZ 0.69762 36 3S 0.59782 37 3PX 0.31716 38 3PY 0.27278 39 3PZ 0.28013 40 4XX 0.00756 41 4YY -0.00313 42 4ZZ 0.00102 43 4XY 0.00527 44 4XZ 0.00412 45 4YZ 0.01065 46 4 C 1S 1.99215 47 2S 0.68120 48 2PX 0.71481 49 2PY 0.70170 50 2PZ 0.67685 51 3S 0.59494 52 3PX 0.33301 53 3PY 0.28750 54 3PZ 0.25936 55 4XX 0.00592 56 4YY 0.00085 57 4ZZ -0.00571 58 4XY 0.01068 59 4XZ 0.00425 60 4YZ 0.00919 61 5 C 1S 1.99212 62 2S 0.68066 63 2PX 0.71907 64 2PY 0.66781 65 2PZ 0.70446 66 3S 0.59299 67 3PX 0.33570 68 3PY 0.25834 69 3PZ 0.29245 70 4XX 0.00566 71 4YY -0.00634 72 4ZZ 0.00003 73 4XY 0.00323 74 4XZ 0.01330 75 4YZ 0.00893 76 6 H 1S 0.53172 77 2S 0.33311 78 7 H 1S 0.53172 79 2S 0.33311 80 8 H 1S 0.53103 81 2S 0.33602 82 9 H 1S 0.53178 83 2S 0.33439 84 10 H 1S 0.53068 85 2S 0.33761 86 11 H 1S 0.53098 87 2S 0.33808 88 12 H 1S 0.53098 89 2S 0.33808 90 13 H 1S 0.53068 91 2S 0.33761 92 14 H 1S 0.53103 93 2S 0.33602 94 15 H 1S 0.53178 95 2S 0.33439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014821 0.387790 -0.067774 -0.069397 0.379285 -0.032553 2 C 0.387790 5.012364 0.382778 -0.067774 -0.069636 0.003842 3 C -0.067774 0.382778 5.012364 0.387790 -0.069636 0.002747 4 C -0.069397 -0.067774 0.387790 5.014821 0.379285 -0.034339 5 C 0.379285 -0.069636 -0.069636 0.379285 5.024614 0.375688 6 H -0.032553 0.003842 0.002747 -0.034339 0.375688 0.596866 7 H -0.034339 0.002747 0.003842 -0.032553 0.375688 -0.038322 8 H 0.004680 0.005258 -0.030342 0.371782 -0.032116 -0.007928 9 H 0.001359 -0.000233 -0.039345 0.377224 -0.036011 0.004627 10 H 0.005448 -0.029842 0.370323 -0.031075 0.005376 -0.000131 11 H -0.001657 -0.041012 0.376755 -0.038883 -0.000681 0.000644 12 H -0.038883 0.376755 -0.041012 -0.001657 -0.000681 -0.000059 13 H -0.031075 0.370323 -0.029842 0.005448 0.005376 -0.000184 14 H 0.371782 -0.030342 0.005258 0.004680 -0.032116 0.003355 15 H 0.377224 -0.039345 -0.000233 0.001359 -0.036011 -0.009424 7 8 9 10 11 12 1 C -0.034339 0.004680 0.001359 0.005448 -0.001657 -0.038883 2 C 0.002747 0.005258 -0.000233 -0.029842 -0.041012 0.376755 3 C 0.003842 -0.030342 -0.039345 0.370323 0.376755 -0.041012 4 C -0.032553 0.371782 0.377224 -0.031075 -0.038883 -0.001657 5 C 0.375688 -0.032116 -0.036011 0.005376 -0.000681 -0.000681 6 H -0.038322 -0.007928 0.004627 -0.000131 0.000644 -0.000059 7 H 0.596866 0.003355 -0.009424 -0.000184 -0.000059 0.000644 8 H 0.003355 0.595575 -0.037882 0.001782 -0.006625 -0.000064 9 H -0.009424 -0.037882 0.604733 -0.006635 0.005487 0.002573 10 H -0.000184 0.001782 -0.006635 0.595689 -0.037565 -0.005599 11 H -0.000059 -0.006625 0.005487 -0.037565 0.609998 0.005756 12 H 0.000644 -0.000064 0.002573 -0.005599 0.005756 0.609998 13 H -0.000131 -0.000189 -0.000120 0.001013 -0.005599 -0.037565 14 H -0.007928 -0.000114 -0.000119 -0.000189 -0.000064 -0.006625 15 H 0.004627 -0.000119 -0.000069 -0.000120 0.002573 0.005487 13 14 15 1 C -0.031075 0.371782 0.377224 2 C 0.370323 -0.030342 -0.039345 3 C -0.029842 0.005258 -0.000233 4 C 0.005448 0.004680 0.001359 5 C 0.005376 -0.032116 -0.036011 6 H -0.000184 0.003355 -0.009424 7 H -0.000131 -0.007928 0.004627 8 H -0.000189 -0.000114 -0.000119 9 H -0.000120 -0.000119 -0.000069 10 H 0.001013 -0.000189 -0.000120 11 H -0.005599 -0.000064 0.002573 12 H -0.037565 -0.006625 0.005487 13 H 0.595689 0.001782 -0.006635 14 H 0.001782 0.595575 -0.037882 15 H -0.006635 -0.037882 0.604733 Mulliken charges: 1 1 C -0.266712 2 C -0.263673 3 C -0.263673 4 C -0.266712 5 C -0.268422 6 H 0.135171 7 H 0.135171 8 H 0.132949 9 H 0.133835 10 H 0.131708 11 H 0.130932 12 H 0.130932 13 H 0.131708 14 H 0.132949 15 H 0.133835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000072 2 C -0.001032 3 C -0.001032 4 C 0.000072 5 C 0.001921 Electronic spatial extent (au): = 414.6623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0060 Tot= 0.0060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4014 YY= -33.4557 ZZ= -33.4715 XY= -0.1124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7081 YY= -0.3462 ZZ= -0.3619 XY= -0.1124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4181 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7086 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3061 XYZ= 0.7641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -77.1322 YYYY= -245.3392 ZZZZ= -247.5752 XXXY= -9.8214 XXXZ= 0.0000 YYYX= -8.4657 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.3694 XXZZ= -53.0286 YYZZ= -81.1115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7049 N-N= 1.869244743309D+02 E-N=-8.277646796604D+02 KE= 1.945494726162D+02 Symmetry A KE= 1.145719193413D+02 Symmetry B KE= 7.997755327492D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.173024 15.880073 2 O -10.172899 15.884233 3 O -10.172845 15.883958 4 O -10.172696 15.890250 5 O -10.172568 15.888643 6 O -0.821271 1.291042 7 O -0.697875 1.388114 8 O -0.697620 1.386320 9 O -0.561729 1.272028 10 O -0.554571 1.329175 11 O -0.471645 0.875632 12 O -0.468179 0.950661 13 O -0.406883 0.979950 14 O -0.405517 0.980953 15 O -0.330983 1.281922 16 O -0.330490 1.276952 17 O -0.326129 1.279846 18 O -0.322739 1.301856 19 O -0.317648 1.114719 20 O -0.309199 1.138410 21 V 0.085448 0.859006 22 V 0.100765 0.781289 23 V 0.147330 1.016825 24 V 0.147873 1.015265 25 V 0.171897 1.051449 26 V 0.178422 1.039846 27 V 0.179141 1.088468 28 V 0.186656 1.282709 29 V 0.192378 1.408281 30 V 0.192711 1.300459 31 V 0.216649 1.049249 32 V 0.253424 1.221250 33 V 0.259706 1.207904 34 V 0.301489 1.469660 35 V 0.314193 1.634113 36 V 0.513533 1.702927 37 V 0.545741 1.731278 38 V 0.551490 1.724542 39 V 0.579570 1.762126 40 V 0.589848 1.742397 41 V 0.594508 1.821484 42 V 0.656102 2.586746 43 V 0.664195 2.800908 44 V 0.675849 2.576082 45 V 0.676977 2.580562 46 V 0.728540 1.976574 47 V 0.751593 2.244857 48 V 0.808365 2.140482 49 V 0.822923 2.326447 50 V 0.856331 2.704722 51 V 0.867647 2.648024 52 V 0.875033 2.691689 53 V 0.895556 2.494018 54 V 0.896351 2.639515 55 V 0.937637 2.635269 56 V 0.938338 2.634107 57 V 0.955675 2.217483 58 V 0.956874 2.754862 59 V 0.971891 2.779639 60 V 1.020823 2.064008 61 V 1.181893 2.156988 62 V 1.319013 2.225169 63 V 1.343402 2.288411 64 V 1.345189 2.466600 65 V 1.572049 2.594334 66 V 1.634403 2.772324 67 V 1.661866 2.758443 68 V 1.788255 3.186056 69 V 1.801403 2.923662 70 V 1.817053 3.231205 71 V 1.862351 3.016540 72 V 1.910701 3.033631 73 V 1.976889 3.356262 74 V 1.999883 3.316452 75 V 2.016636 3.388243 76 V 2.053754 3.406818 77 V 2.066801 3.421250 78 V 2.087951 3.394307 79 V 2.173539 3.423626 80 V 2.236942 3.582503 81 V 2.249874 3.586212 82 V 2.382011 3.803322 83 V 2.385459 3.815566 84 V 2.440851 3.812698 85 V 2.532066 3.938090 86 V 2.545010 3.956835 87 V 2.618936 4.224774 88 V 2.619746 4.221098 89 V 2.631535 4.042113 90 V 2.838386 4.397303 91 V 4.142657 10.169757 92 V 4.273404 10.314539 93 V 4.275096 10.319560 94 V 4.546635 10.430913 95 V 4.610500 10.644204 Total kinetic energy from orbitals= 1.945494726162D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Cyclopentane Storage needed: 27860 in NPA, 36625 in NBO ( 33553157 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99936 -10.03921 2 C 1 S Val( 2S) 1.04590 -0.22677 3 C 1 S Ryd( 3S) 0.00057 1.47782 4 C 1 S Ryd( 4S) 0.00002 4.25200 5 C 1 px Val( 2p) 1.23329 -0.06518 6 C 1 px Ryd( 3p) 0.00306 0.85155 7 C 1 py Val( 2p) 1.13788 -0.05808 8 C 1 py Ryd( 3p) 0.00201 0.66161 9 C 1 pz Val( 2p) 1.03778 -0.05777 10 C 1 pz Ryd( 3p) 0.00144 0.63634 11 C 1 dxy Ryd( 3d) 0.00097 2.15515 12 C 1 dxz Ryd( 3d) 0.00039 1.94439 13 C 1 dyz Ryd( 3d) 0.00074 2.22289 14 C 1 dx2y2 Ryd( 3d) 0.00059 2.07198 15 C 1 dz2 Ryd( 3d) 0.00083 2.15827 16 C 2 S Cor( 1S) 1.99934 -10.03728 17 C 2 S Val( 2S) 1.04240 -0.22575 18 C 2 S Ryd( 3S) 0.00053 1.45575 19 C 2 S Ryd( 4S) 0.00002 4.25342 20 C 2 px Val( 2p) 1.20240 -0.06445 21 C 2 px Ryd( 3p) 0.00199 0.73752 22 C 2 py Val( 2p) 1.08649 -0.05968 23 C 2 py Ryd( 3p) 0.00211 0.68181 24 C 2 pz Val( 2p) 1.11968 -0.06011 25 C 2 pz Ryd( 3p) 0.00235 0.69720 26 C 2 dxy Ryd( 3d) 0.00046 2.06818 27 C 2 dxz Ryd( 3d) 0.00036 1.98454 28 C 2 dyz Ryd( 3d) 0.00098 2.14257 29 C 2 dx2y2 Ryd( 3d) 0.00099 2.16351 30 C 2 dz2 Ryd( 3d) 0.00081 2.20675 31 C 3 S Cor( 1S) 1.99934 -10.03728 32 C 3 S Val( 2S) 1.04240 -0.22575 33 C 3 S Ryd( 3S) 0.00053 1.45575 34 C 3 S Ryd( 4S) 0.00002 4.25342 35 C 3 px Val( 2p) 1.20240 -0.06445 36 C 3 px Ryd( 3p) 0.00199 0.73752 37 C 3 py Val( 2p) 1.08649 -0.05968 38 C 3 py Ryd( 3p) 0.00211 0.68181 39 C 3 pz Val( 2p) 1.11968 -0.06011 40 C 3 pz Ryd( 3p) 0.00235 0.69720 41 C 3 dxy Ryd( 3d) 0.00046 2.06818 42 C 3 dxz Ryd( 3d) 0.00036 1.98454 43 C 3 dyz Ryd( 3d) 0.00098 2.14257 44 C 3 dx2y2 Ryd( 3d) 0.00099 2.16351 45 C 3 dz2 Ryd( 3d) 0.00081 2.20675 46 C 4 S Cor( 1S) 1.99936 -10.03921 47 C 4 S Val( 2S) 1.04590 -0.22677 48 C 4 S Ryd( 3S) 0.00057 1.47782 49 C 4 S Ryd( 4S) 0.00002 4.25200 50 C 4 px Val( 2p) 1.23329 -0.06518 51 C 4 px Ryd( 3p) 0.00306 0.85155 52 C 4 py Val( 2p) 1.13788 -0.05808 53 C 4 py Ryd( 3p) 0.00201 0.66161 54 C 4 pz Val( 2p) 1.03778 -0.05777 55 C 4 pz Ryd( 3p) 0.00144 0.63634 56 C 4 dxy Ryd( 3d) 0.00097 2.15515 57 C 4 dxz Ryd( 3d) 0.00039 1.94439 58 C 4 dyz Ryd( 3d) 0.00074 2.22289 59 C 4 dx2y2 Ryd( 3d) 0.00059 2.07198 60 C 4 dz2 Ryd( 3d) 0.00083 2.15827 61 C 5 S Cor( 1S) 1.99937 -10.04050 62 C 5 S Val( 2S) 1.04839 -0.22753 63 C 5 S Ryd( 3S) 0.00052 1.46851 64 C 5 S Ryd( 4S) 0.00001 4.24323 65 C 5 px Val( 2p) 1.24522 -0.06422 66 C 5 px Ryd( 3p) 0.00329 0.86656 67 C 5 py Val( 2p) 1.01984 -0.05706 68 C 5 py Ryd( 3p) 0.00119 0.62449 69 C 5 pz Val( 2p) 1.14456 -0.05653 70 C 5 pz Ryd( 3p) 0.00180 0.63695 71 C 5 dxy Ryd( 3d) 0.00032 1.86936 72 C 5 dxz Ryd( 3d) 0.00124 2.23107 73 C 5 dyz Ryd( 3d) 0.00067 2.28359 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.22018 75 C 5 dz2 Ryd( 3d) 0.00035 1.91996 76 H 6 S Val( 1S) 0.76568 0.10599 77 H 6 S Ryd( 2S) 0.00106 0.64593 78 H 7 S Val( 1S) 0.76568 0.10599 79 H 7 S Ryd( 2S) 0.00106 0.64593 80 H 8 S Val( 1S) 0.76257 0.10833 81 H 8 S Ryd( 2S) 0.00091 0.64002 82 H 9 S Val( 1S) 0.77047 0.09980 83 H 9 S Ryd( 2S) 0.00142 0.65883 84 H 10 S Val( 1S) 0.76217 0.10799 85 H 10 S Ryd( 2S) 0.00095 0.64146 86 H 11 S Val( 1S) 0.77357 0.09611 87 H 11 S Ryd( 2S) 0.00162 0.66509 88 H 12 S Val( 1S) 0.77357 0.09611 89 H 12 S Ryd( 2S) 0.00162 0.66509 90 H 13 S Val( 1S) 0.76217 0.10799 91 H 13 S Ryd( 2S) 0.00095 0.64146 92 H 14 S Val( 1S) 0.76257 0.10833 93 H 14 S Ryd( 2S) 0.00091 0.64002 94 H 15 S Val( 1S) 0.77047 0.09980 95 H 15 S Ryd( 2S) 0.00142 0.65883 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46483 1.99936 4.45484 0.01063 6.46483 C 2 -0.46091 1.99934 4.45097 0.01060 6.46091 C 3 -0.46091 1.99934 4.45097 0.01060 6.46091 C 4 -0.46483 1.99936 4.45484 0.01063 6.46483 C 5 -0.46767 1.99937 4.45801 0.01029 6.46767 H 6 0.23326 0.00000 0.76568 0.00106 0.76674 H 7 0.23326 0.00000 0.76568 0.00106 0.76674 H 8 0.23652 0.00000 0.76257 0.00091 0.76348 H 9 0.22811 0.00000 0.77047 0.00142 0.77189 H 10 0.23688 0.00000 0.76217 0.00095 0.76312 H 11 0.22481 0.00000 0.77357 0.00162 0.77519 H 12 0.22481 0.00000 0.77357 0.00162 0.77519 H 13 0.23688 0.00000 0.76217 0.00095 0.76312 H 14 0.23652 0.00000 0.76257 0.00091 0.76348 H 15 0.22811 0.00000 0.77047 0.00142 0.77189 ======================================================================= * Total * 0.00000 9.99678 29.93856 0.06466 40.00000 Natural Population -------------------------------------------------------- Core 9.99678 ( 99.9678% of 10) Valence 29.93856 ( 99.7952% of 30) Natural Minimal Basis 39.93534 ( 99.8383% of 40) Natural Rydberg Basis 0.06466 ( 0.1617% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.41)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.41)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.41)3p( 0.01) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.76) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.78621 0.21379 5 15 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99678 ( 99.968% of 10) Valence Lewis 29.78943 ( 99.298% of 30) ================== ============================ Total Lewis 39.78621 ( 99.466% of 40) ----------------------------------------------------- Valence non-Lewis 0.17193 ( 0.430% of 40) Rydberg non-Lewis 0.04186 ( 0.105% of 40) ================== ============================ Total non-Lewis 0.21379 ( 0.534% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98633) BD ( 1) C 1 - C 2 ( 49.98%) 0.7069* C 1 s( 26.34%)p 2.80( 73.62%)d 0.00( 0.04%) 0.0002 0.5132 -0.0041 0.0015 -0.1987 -0.0097 0.2636 -0.0219 -0.7916 -0.0114 -0.0028 0.0066 -0.0116 -0.0015 0.0149 ( 50.02%) 0.7073* C 2 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0051 0.0015 0.1670 -0.0015 -0.3567 -0.0264 0.7638 -0.0041 -0.0025 0.0073 -0.0108 -0.0011 0.0157 2. (1.98766) BD ( 1) C 1 - C 5 ( 50.01%) 0.7072* C 1 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) 0.0001 0.5094 -0.0058 0.0012 -0.0057 -0.0014 0.6600 -0.0101 0.5512 0.0221 -0.0002 -0.0002 0.0169 -0.0115 0.0003 ( 49.99%) 0.7070* C 5 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.04%) 0.0001 0.5109 -0.0051 0.0012 -0.0049 0.0018 -0.7067 -0.0172 -0.4885 0.0152 0.0003 0.0003 0.0171 -0.0109 0.0010 3. (1.98673) BD ( 1) C 1 - H 14 ( 61.91%) 0.7868* C 1 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 -0.4948 -0.0001 0.0010 0.5661 -0.0159 0.6046 0.0019 -0.2613 0.0021 -0.0194 0.0081 0.0095 0.0021 0.0100 ( 38.09%) 0.6172* H 14 s(100.00%) -1.0000 -0.0009 4. (1.98533) BD ( 1) C 1 - H 15 ( 61.54%) 0.7845* C 1 s( 23.17%)p 3.31( 76.76%)d 0.00( 0.07%) -0.0001 0.4813 0.0075 -0.0013 0.7992 -0.0125 -0.3584 -0.0161 -0.0077 0.0071 -0.0161 -0.0012 -0.0002 0.0155 -0.0134 ( 38.46%) 0.6201* H 15 s(100.00%) 1.0000 0.0017 5. (1.98510) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0002 0.5115 -0.0038 0.0016 0.3666 0.0049 0.7740 0.0026 -0.0602 -0.0274 0.0139 0.0006 0.0006 -0.0111 -0.0103 ( 50.00%) 0.7071* C 3 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0002 0.5115 -0.0038 0.0016 -0.3666 -0.0049 -0.7740 -0.0026 -0.0602 -0.0274 0.0139 -0.0006 -0.0006 -0.0111 -0.0103 6. (1.98337) BD ( 1) C 2 - H 12 ( 61.43%) 0.7838* C 2 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) 0.0001 -0.4803 -0.0081 0.0015 0.8673 -0.0048 -0.0859 0.0147 0.0913 0.0183 0.0056 -0.0035 -0.0001 -0.0219 0.0129 ( 38.57%) 0.6211* H 12 s(100.00%) -1.0000 -0.0025 7. (1.98521) BD ( 1) C 2 - H 13 ( 61.92%) 0.7869* C 2 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4965 0.0012 0.0011 -0.2903 0.0164 0.5146 -0.0055 0.6351 -0.0030 0.0084 0.0102 -0.0195 0.0048 -0.0078 ( 38.08%) 0.6171* H 13 s(100.00%) -1.0000 -0.0012 8. (1.98633) BD ( 1) C 3 - C 4 ( 50.02%) 0.7073* C 3 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0051 0.0015 -0.1670 0.0015 0.3567 0.0264 0.7638 -0.0041 -0.0025 -0.0073 0.0108 -0.0011 0.0157 ( 49.98%) 0.7069* C 4 s( 26.34%)p 2.80( 73.62%)d 0.00( 0.04%) 0.0002 0.5132 -0.0041 0.0015 0.1987 0.0097 -0.2636 0.0219 -0.7916 -0.0114 -0.0028 -0.0066 0.0116 -0.0015 0.0149 9. (1.98521) BD ( 1) C 3 - H 10 ( 61.92%) 0.7869* C 3 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4965 0.0012 0.0011 0.2903 -0.0164 -0.5146 0.0055 0.6351 -0.0030 0.0084 -0.0102 0.0195 0.0048 -0.0078 ( 38.08%) 0.6171* H 10 s(100.00%) -1.0000 -0.0012 10. (1.98337) BD ( 1) C 3 - H 11 ( 61.43%) 0.7838* C 3 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) -0.0001 0.4803 0.0081 -0.0015 0.8673 -0.0048 -0.0859 0.0147 -0.0913 -0.0183 -0.0056 -0.0035 -0.0001 0.0219 -0.0129 ( 38.57%) 0.6211* H 11 s(100.00%) 1.0000 0.0025 11. (1.98766) BD ( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) 0.0001 0.5094 -0.0058 0.0012 0.0057 0.0014 -0.6600 0.0101 0.5512 0.0221 -0.0002 0.0002 -0.0169 -0.0115 0.0003 ( 49.99%) 0.7070* C 5 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.04%) 0.0001 0.5109 -0.0051 0.0012 0.0049 -0.0018 0.7067 0.0172 -0.4885 0.0152 0.0003 -0.0003 -0.0171 -0.0109 0.0010 12. (1.98673) BD ( 1) C 4 - H 8 ( 61.91%) 0.7868* C 4 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4948 0.0001 -0.0010 0.5661 -0.0159 0.6046 0.0019 0.2613 -0.0021 0.0194 0.0081 0.0095 -0.0021 -0.0100 ( 38.09%) 0.6172* H 8 s(100.00%) 1.0000 0.0009 13. (1.98533) BD ( 1) C 4 - H 9 ( 61.54%) 0.7845* C 4 s( 23.17%)p 3.31( 76.76%)d 0.00( 0.07%) 0.0001 -0.4813 -0.0075 0.0013 0.7992 -0.0125 -0.3584 -0.0161 0.0077 -0.0071 0.0161 -0.0012 -0.0002 -0.0155 0.0134 ( 38.46%) 0.6201* H 9 s(100.00%) -1.0000 -0.0017 14. (1.98754) BD ( 1) C 5 - H 6 ( 61.76%) 0.7859* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.07%) 0.0000 0.4886 0.0038 -0.0010 0.7066 -0.0144 -0.0050 -0.0001 0.5109 0.0087 -0.0004 0.0206 -0.0004 0.0150 0.0012 ( 38.24%) 0.6184* H 6 s(100.00%) 1.0000 0.0009 15. (1.98754) BD ( 1) C 5 - H 7 ( 61.76%) 0.7859* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.07%) 0.0000 -0.4886 -0.0038 0.0010 0.7066 -0.0144 -0.0050 -0.0001 -0.5109 -0.0087 0.0004 0.0206 -0.0004 -0.0150 -0.0012 ( 38.24%) 0.6184* H 7 s(100.00%) -1.0000 -0.0009 16. (1.99936) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99936) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99937) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.00322) RY*( 1) C 1 s( 1.97%)p44.82( 88.49%)d 4.83( 9.53%) 0.0000 -0.0120 0.1399 -0.0059 -0.0286 -0.8615 -0.0120 -0.3013 0.0097 0.2255 -0.2370 0.0527 0.1115 0.1547 -0.0010 22. (0.00141) RY*( 2) C 1 s( 0.14%)p99.99( 72.19%)d99.99( 27.67%) 0.0000 0.0168 -0.0176 0.0285 0.0000 -0.3532 0.0103 0.7486 -0.0024 -0.1916 -0.1229 -0.1087 -0.2778 -0.1642 -0.3816 23. (0.00065) RY*( 3) C 1 s( 0.99%)p93.15( 92.24%)d 6.83( 6.76%) 0.0000 -0.0006 0.0994 0.0043 0.0036 -0.1261 0.0051 -0.2933 0.0189 -0.9056 -0.0133 -0.1713 0.1549 -0.1176 -0.0172 24. (0.00041) RY*( 4) C 1 s( 85.96%)p 0.02( 1.65%)d 0.14( 12.39%) 0.0000 0.0023 0.9250 0.0627 -0.0030 0.1185 0.0099 0.0428 -0.0038 0.0219 0.1341 0.2665 -0.0068 -0.0038 -0.1867 25. (0.00028) RY*( 5) C 1 s( 10.17%)p 0.32( 3.30%)d 8.51( 86.53%) 0.0000 -0.0003 0.3177 0.0276 0.0006 0.0459 0.0004 0.0206 -0.0035 0.1746 -0.1753 -0.8291 -0.1132 -0.1468 0.3359 26. (0.00008) RY*( 6) C 1 s( 1.01%)p 6.93( 7.01%)d90.96( 91.98%) 27. (0.00006) RY*( 7) C 1 s( 4.84%)p 4.81( 23.30%)d14.83( 71.86%) 28. (0.00000) RY*( 8) C 1 s( 0.27%)p28.52( 7.74%)d99.99( 91.99%) 29. (0.00001) RY*( 9) C 1 s( 0.07%)p28.53( 2.07%)d99.99( 97.86%) 30. (0.00000) RY*(10) C 1 s( 94.62%)p 0.02( 2.15%)d 0.03( 3.22%) 31. (0.00303) RY*( 1) C 2 s( 2.77%)p30.30( 84.06%)d 4.75( 13.17%) 0.0000 -0.0152 0.1658 -0.0052 0.0226 0.6332 -0.0199 -0.4668 -0.0205 -0.4696 0.0145 0.0737 -0.2300 0.2075 -0.1734 32. (0.00120) RY*( 2) C 2 s( 1.27%)p53.92( 68.57%)d23.72( 30.16%) 0.0000 0.0162 0.1046 0.0390 0.0049 0.5989 0.0052 0.2593 0.0082 0.5096 -0.0178 0.2085 0.4378 0.2565 0.0184 33. (0.00070) RY*( 3) C 2 s( 0.08%)p99.99( 91.31%)d99.99( 8.61%) 0.0000 -0.0004 0.0287 0.0005 -0.0033 0.1395 -0.0162 0.7550 0.0122 -0.5685 -0.2237 0.1553 -0.0416 -0.0483 0.0887 34. (0.00034) RY*( 4) C 2 s( 83.00%)p 0.02( 2.02%)d 0.18( 14.98%) 0.0000 0.0009 0.9085 0.0677 0.0028 -0.1332 0.0038 0.0447 0.0053 -0.0208 0.1832 -0.2082 0.0249 0.0465 0.2648 35. (0.00025) RY*( 5) C 2 s( 11.23%)p 0.32( 3.55%)d 7.59( 85.22%) 0.0000 0.0000 0.3333 0.0341 0.0012 -0.0716 0.0018 -0.1452 0.0011 0.0964 -0.5118 0.4151 0.0831 -0.5049 -0.3951 36. (0.00008) RY*( 6) C 2 s( 4.53%)p 5.75( 26.07%)d15.31( 69.40%) 37. (0.00008) RY*( 7) C 2 s( 0.64%)p12.53( 7.97%)d99.99( 91.40%) 38. (0.00001) RY*( 8) C 2 s( 4.77%)p 2.50( 11.93%)d17.48( 83.31%) 39. (0.00000) RY*( 9) C 2 s( 91.08%)p 0.03( 2.41%)d 0.07( 6.52%) 40. (0.00001) RY*(10) C 2 s( 0.71%)p 3.21( 2.27%)d99.99( 97.02%) 41. (0.00303) RY*( 1) C 3 s( 2.77%)p30.30( 84.06%)d 4.75( 13.17%) 0.0000 -0.0152 0.1658 -0.0052 -0.0226 -0.6332 0.0199 0.4668 -0.0205 -0.4696 0.0145 -0.0737 0.2300 0.2075 -0.1734 42. (0.00120) RY*( 2) C 3 s( 1.27%)p53.92( 68.57%)d23.72( 30.16%) 0.0000 0.0162 0.1046 0.0390 -0.0049 -0.5989 -0.0052 -0.2593 0.0082 0.5096 -0.0178 -0.2085 -0.4378 0.2565 0.0184 43. (0.00070) RY*( 3) C 3 s( 0.08%)p99.99( 91.31%)d99.99( 8.61%) 0.0000 -0.0004 0.0287 0.0005 0.0033 -0.1395 0.0162 -0.7550 0.0122 -0.5685 -0.2237 -0.1553 0.0416 -0.0483 0.0887 44. (0.00034) RY*( 4) C 3 s( 83.00%)p 0.02( 2.02%)d 0.18( 14.98%) 0.0000 0.0009 0.9085 0.0677 -0.0028 0.1332 -0.0038 -0.0447 0.0053 -0.0208 0.1832 0.2082 -0.0249 0.0465 0.2648 45. (0.00025) RY*( 5) C 3 s( 11.23%)p 0.32( 3.55%)d 7.59( 85.22%) 0.0000 0.0000 0.3333 0.0341 -0.0012 0.0716 -0.0018 0.1452 0.0011 0.0964 -0.5118 -0.4151 -0.0831 -0.5049 -0.3951 46. (0.00008) RY*( 6) C 3 s( 4.53%)p 5.75( 26.07%)d15.31( 69.40%) 47. (0.00008) RY*( 7) C 3 s( 0.64%)p12.53( 7.97%)d99.99( 91.40%) 48. (0.00001) RY*( 8) C 3 s( 4.77%)p 2.50( 11.93%)d17.48( 83.31%) 49. (0.00000) RY*( 9) C 3 s( 91.08%)p 0.03( 2.41%)d 0.07( 6.52%) 50. (0.00001) RY*(10) C 3 s( 0.71%)p 3.21( 2.27%)d99.99( 97.02%) 51. (0.00322) RY*( 1) C 4 s( 1.97%)p44.82( 88.49%)d 4.83( 9.53%) 0.0000 -0.0120 0.1399 -0.0059 0.0286 0.8615 0.0120 0.3013 0.0097 0.2255 -0.2370 -0.0527 -0.1115 0.1547 -0.0010 52. (0.00141) RY*( 2) C 4 s( 0.14%)p99.99( 72.19%)d99.99( 27.67%) 0.0000 0.0168 -0.0176 0.0285 0.0000 0.3532 -0.0103 -0.7486 -0.0024 -0.1916 -0.1229 0.1087 0.2778 -0.1642 -0.3816 53. (0.00065) RY*( 3) C 4 s( 0.99%)p93.15( 92.24%)d 6.83( 6.76%) 0.0000 -0.0006 0.0994 0.0043 -0.0036 0.1261 -0.0051 0.2933 0.0189 -0.9056 -0.0133 0.1713 -0.1549 -0.1176 -0.0172 54. (0.00041) RY*( 4) C 4 s( 85.96%)p 0.02( 1.65%)d 0.14( 12.39%) 0.0000 0.0023 0.9250 0.0627 0.0030 -0.1185 -0.0099 -0.0428 -0.0038 0.0219 0.1341 -0.2665 0.0068 -0.0038 -0.1867 55. (0.00028) RY*( 5) C 4 s( 10.17%)p 0.32( 3.30%)d 8.51( 86.53%) 0.0000 -0.0003 0.3177 0.0276 -0.0006 -0.0459 -0.0004 -0.0206 -0.0035 0.1746 -0.1753 0.8291 0.1132 -0.1468 0.3359 56. (0.00008) RY*( 6) C 4 s( 1.01%)p 6.93( 7.01%)d90.96( 91.98%) 57. (0.00006) RY*( 7) C 4 s( 4.84%)p 4.81( 23.30%)d14.83( 71.86%) 58. (0.00000) RY*( 8) C 4 s( 0.27%)p28.52( 7.74%)d99.99( 91.99%) 59. (0.00001) RY*( 9) C 4 s( 0.07%)p28.53( 2.07%)d99.99( 97.86%) 60. (0.00000) RY*(10) C 4 s( 94.62%)p 0.02( 2.15%)d 0.03( 3.22%) 61. (0.00315) RY*( 1) C 5 s( 0.00%)p 1.00( 92.60%)d 0.08( 7.40%) 0.0000 0.0000 0.0000 0.0000 0.0275 0.9619 0.0018 0.0066 0.0000 0.0000 0.0000 -0.2719 -0.0054 0.0000 0.0000 62. (0.00160) RY*( 2) C 5 s( 1.36%)p53.63( 72.97%)d18.87( 25.67%) 0.0000 -0.0185 0.1118 -0.0276 0.0000 0.0000 0.0000 0.0000 0.0105 0.8542 -0.0596 0.0000 0.0000 -0.2462 -0.4388 63. (0.00062) RY*( 3) C 5 s( 0.00%)p 1.00( 95.87%)d 0.04( 4.13%) 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0023 -0.0189 0.9789 0.0000 0.0000 0.0000 0.0278 0.2013 0.0000 0.0000 64. (0.00043) RY*( 4) C 5 s( 91.66%)p 0.00( 0.38%)d 0.09( 7.95%) 0.0000 0.0022 0.9556 0.0584 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0606 -0.2293 0.0000 0.0000 0.1491 0.0688 65. (0.00031) RY*( 5) C 5 s( 6.20%)p 0.00( 0.02%)d15.11( 93.78%) 0.0000 0.0006 0.2485 0.0173 0.0000 0.0000 0.0000 0.0000 0.0021 0.0133 0.9582 0.0000 0.0000 -0.1362 0.0344 66. (0.00007) RY*( 6) C 5 s( 0.00%)p 1.00( 4.60%)d20.76( 95.40%) 67. (0.00006) RY*( 7) C 5 s( 6.19%)p 3.88( 24.03%)d11.27( 69.77%) 68. (0.00000) RY*( 8) C 5 s( 92.77%)p 0.02( 2.05%)d 0.06( 5.17%) 69. (0.00001) RY*( 9) C 5 s( 1.86%)p 0.30( 0.56%)d52.51( 97.58%) 70. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 7.07%)d13.13( 92.93%) 71. (0.00106) RY*( 1) H 6 s(100.00%) -0.0009 1.0000 72. (0.00106) RY*( 1) H 7 s(100.00%) -0.0009 1.0000 73. (0.00091) RY*( 1) H 8 s(100.00%) -0.0009 1.0000 74. (0.00142) RY*( 1) H 9 s(100.00%) -0.0017 1.0000 75. (0.00095) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 76. (0.00162) RY*( 1) H 11 s(100.00%) -0.0025 1.0000 77. (0.00162) RY*( 1) H 12 s(100.00%) -0.0025 1.0000 78. (0.00095) RY*( 1) H 13 s(100.00%) -0.0012 1.0000 79. (0.00091) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 80. (0.00142) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 81. (0.01262) BD*( 1) C 1 - C 2 ( 50.02%) 0.7073* C 1 s( 26.34%)p 2.80( 73.62%)d 0.00( 0.04%) 0.0002 0.5132 -0.0041 0.0015 -0.1987 -0.0097 0.2636 -0.0219 -0.7916 -0.0114 -0.0028 0.0066 -0.0116 -0.0015 0.0149 ( 49.98%) -0.7069* C 2 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0051 0.0015 0.1670 -0.0015 -0.3567 -0.0264 0.7638 -0.0041 -0.0025 0.0073 -0.0108 -0.0011 0.0157 82. (0.01312) BD*( 1) C 1 - C 5 ( 49.99%) 0.7070* C 1 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) -0.0001 -0.5094 0.0058 -0.0012 0.0057 0.0014 -0.6600 0.0101 -0.5512 -0.0221 0.0002 0.0002 -0.0169 0.0115 -0.0003 ( 50.01%) -0.7072* C 5 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.04%) -0.0001 -0.5109 0.0051 -0.0012 0.0049 -0.0018 0.7067 0.0172 0.4885 -0.0152 -0.0003 -0.0003 -0.0171 0.0109 -0.0010 83. (0.00926) BD*( 1) C 1 - H 14 ( 38.09%) 0.6172* C 1 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4948 0.0001 -0.0010 -0.5661 0.0159 -0.6046 -0.0019 0.2613 -0.0021 0.0194 -0.0081 -0.0095 -0.0021 -0.0100 ( 61.91%) -0.7868* H 14 s(100.00%) 1.0000 0.0009 84. (0.01136) BD*( 1) C 1 - H 15 ( 38.46%) 0.6201* C 1 s( 23.17%)p 3.31( 76.76%)d 0.00( 0.07%) 0.0001 -0.4813 -0.0075 0.0013 -0.7992 0.0125 0.3584 0.0161 0.0077 -0.0071 0.0161 0.0012 0.0002 -0.0155 0.0134 ( 61.54%) -0.7845* H 15 s(100.00%) -1.0000 -0.0017 85. (0.01293) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0002 0.5115 -0.0038 0.0016 0.3666 0.0049 0.7740 0.0026 -0.0602 -0.0274 0.0139 0.0006 0.0006 -0.0111 -0.0103 ( 50.00%) -0.7071* C 3 s( 26.17%)p 2.82( 73.79%)d 0.00( 0.04%) 0.0002 0.5115 -0.0038 0.0016 -0.3666 -0.0049 -0.7740 -0.0026 -0.0602 -0.0274 0.0139 -0.0006 -0.0006 -0.0111 -0.0103 86. (0.01395) BD*( 1) C 2 - H 12 ( 38.57%) 0.6211* C 2 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) -0.0001 0.4803 0.0081 -0.0015 -0.8673 0.0048 0.0859 -0.0147 -0.0913 -0.0183 -0.0056 0.0035 0.0001 0.0219 -0.0129 ( 61.43%) -0.7838* H 12 s(100.00%) 1.0000 0.0025 87. (0.01015) BD*( 1) C 2 - H 13 ( 38.08%) 0.6171* C 2 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 0.4965 -0.0012 -0.0011 0.2903 -0.0164 -0.5146 0.0055 -0.6351 0.0030 -0.0084 -0.0102 0.0195 -0.0048 0.0078 ( 61.92%) -0.7869* H 13 s(100.00%) 1.0000 0.0012 88. (0.01262) BD*( 1) C 3 - C 4 ( 49.98%) 0.7069* C 3 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) -0.0001 -0.5101 0.0051 -0.0015 0.1670 -0.0015 -0.3567 -0.0264 -0.7638 0.0041 0.0025 0.0073 -0.0108 0.0011 -0.0157 ( 50.02%) -0.7073* C 4 s( 26.34%)p 2.80( 73.62%)d 0.00( 0.04%) -0.0002 -0.5132 0.0041 -0.0015 -0.1987 -0.0097 0.2636 -0.0219 0.7916 0.0114 0.0028 0.0066 -0.0116 0.0015 -0.0149 89. (0.01015) BD*( 1) C 3 - H 10 ( 38.08%) 0.6171* C 3 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 0.4965 -0.0012 -0.0011 -0.2903 0.0164 0.5146 -0.0055 -0.6351 0.0030 -0.0084 0.0102 -0.0195 -0.0048 0.0078 ( 61.92%) -0.7869* H 10 s(100.00%) 1.0000 0.0012 90. (0.01395) BD*( 1) C 3 - H 11 ( 38.57%) 0.6211* C 3 s( 23.08%)p 3.33( 76.86%)d 0.00( 0.07%) 0.0001 -0.4803 -0.0081 0.0015 -0.8673 0.0048 0.0859 -0.0147 0.0913 0.0183 0.0056 0.0035 0.0001 -0.0219 0.0129 ( 61.43%) -0.7838* H 11 s(100.00%) -1.0000 -0.0025 91. (0.01312) BD*( 1) C 4 - C 5 ( 49.99%) 0.7070* C 4 s( 25.95%)p 2.85( 74.01%)d 0.00( 0.04%) -0.0001 -0.5094 0.0058 -0.0012 -0.0057 -0.0014 0.6600 -0.0101 -0.5512 -0.0221 0.0002 -0.0002 0.0169 0.0115 -0.0003 ( 50.01%) -0.7072* C 5 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.04%) -0.0001 -0.5109 0.0051 -0.0012 -0.0049 0.0018 -0.7067 -0.0172 0.4885 -0.0152 -0.0003 0.0003 0.0171 0.0109 -0.0010 92. (0.00926) BD*( 1) C 4 - H 8 ( 38.09%) 0.6172* C 4 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 -0.4948 -0.0001 0.0010 -0.5661 0.0159 -0.6046 -0.0019 -0.2613 0.0021 -0.0194 -0.0081 -0.0095 0.0021 0.0100 ( 61.91%) -0.7868* H 8 s(100.00%) -1.0000 -0.0009 93. (0.01136) BD*( 1) C 4 - H 9 ( 38.46%) 0.6201* C 4 s( 23.17%)p 3.31( 76.76%)d 0.00( 0.07%) -0.0001 0.4813 0.0075 -0.0013 -0.7992 0.0125 0.3584 0.0161 -0.0077 0.0071 -0.0161 0.0012 0.0002 0.0155 -0.0134 ( 61.54%) -0.7845* H 9 s(100.00%) 1.0000 0.0017 94. (0.00905) BD*( 1) C 5 - H 6 ( 38.24%) 0.6184* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.07%) 0.0000 -0.4886 -0.0038 0.0010 -0.7066 0.0144 0.0050 0.0001 -0.5109 -0.0087 0.0004 -0.0206 0.0004 -0.0150 -0.0012 ( 61.76%) -0.7859* H 6 s(100.00%) -1.0000 -0.0009 95. (0.00905) BD*( 1) C 5 - H 7 ( 38.24%) 0.6184* C 5 s( 23.87%)p 3.19( 76.07%)d 0.00( 0.07%) 0.0000 0.4886 0.0038 -0.0010 -0.7066 0.0144 0.0050 0.0001 0.5109 0.0087 -0.0004 -0.0206 0.0004 0.0150 0.0012 ( 61.76%) -0.7859* H 7 s(100.00%) 1.0000 0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 155.5 120.9 158.3 130.8 4.8 28.8 293.4 5.5 2. BD ( 1) C 1 - C 5 53.0 90.0 48.6 90.6 4.4 123.2 269.7 3.8 5. BD ( 1) C 2 - C 3 90.0 64.7 95.8 64.4 5.8 95.8 244.4 5.8 6. BD ( 1) C 2 - H 12 96.3 174.3 97.2 175.3 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 24.5 120.9 28.8 113.4 5.5 158.3 310.8 4.8 10. BD ( 1) C 3 - H 11 96.3 354.3 97.2 355.3 1.3 -- -- -- 11. BD ( 1) C 4 - C 5 53.0 270.0 48.6 270.6 4.4 123.2 89.7 3.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 1) C 3 0.69 1.72 0.031 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 14 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 2 - C 3 0.57 0.95 0.021 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - H 13 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 3 - H 10 2.23 1.04 0.043 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 4 - C 5 0.55 0.94 0.020 1. BD ( 1) C 1 - C 2 / 94. BD*( 1) C 5 - H 6 1.19 1.04 0.031 2. BD ( 1) C 1 - C 5 / 83. BD*( 1) C 1 - H 14 0.55 1.03 0.021 2. BD ( 1) C 1 - C 5 / 87. BD*( 1) C 2 - H 13 1.82 1.03 0.039 2. BD ( 1) C 1 - C 5 / 92. BD*( 1) C 4 - H 8 1.08 1.03 0.030 2. BD ( 1) C 1 - C 5 / 95. BD*( 1) C 5 - H 7 0.51 1.03 0.020 3. BD ( 1) C 1 - H 14 / 32. RY*( 2) C 2 0.55 1.55 0.026 3. BD ( 1) C 1 - H 14 / 85. BD*( 1) C 2 - C 3 1.88 0.87 0.036 3. BD ( 1) C 1 - H 14 / 91. BD*( 1) C 4 - C 5 1.19 0.86 0.029 4. BD ( 1) C 1 - H 15 / 31. RY*( 1) C 2 0.55 1.63 0.027 4. BD ( 1) C 1 - H 15 / 61. RY*( 1) C 5 0.71 1.51 0.029 4. BD ( 1) C 1 - H 15 / 86. BD*( 1) C 2 - H 12 2.43 0.94 0.043 4. BD ( 1) C 1 - H 15 / 95. BD*( 1) C 5 - H 7 1.46 0.95 0.033 5. BD ( 1) C 2 - C 3 / 81. BD*( 1) C 1 - C 2 0.58 0.95 0.021 5. BD ( 1) C 2 - C 3 / 83. BD*( 1) C 1 - H 14 2.07 1.04 0.042 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 2 - H 13 0.58 1.04 0.022 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 3 - C 4 0.58 0.95 0.021 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 3 - H 10 0.58 1.04 0.022 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 4 - H 8 2.07 1.04 0.042 6. BD ( 1) C 2 - H 12 / 21. RY*( 1) C 1 0.57 1.59 0.027 6. BD ( 1) C 2 - H 12 / 84. BD*( 1) C 1 - H 15 2.26 0.94 0.041 6. BD ( 1) C 2 - H 12 / 90. BD*( 1) C 3 - H 11 2.59 0.94 0.044 7. BD ( 1) C 2 - H 13 / 22. RY*( 2) C 1 0.52 1.48 0.025 7. BD ( 1) C 2 - H 13 / 42. RY*( 2) C 3 0.56 1.55 0.026 7. BD ( 1) C 2 - H 13 / 82. BD*( 1) C 1 - C 5 1.94 0.86 0.037 7. BD ( 1) C 2 - H 13 / 88. BD*( 1) C 3 - C 4 1.95 0.87 0.037 8. BD ( 1) C 3 - C 4 / 31. RY*( 1) C 2 0.69 1.72 0.031 8. BD ( 1) C 3 - C 4 / 82. BD*( 1) C 1 - C 5 0.55 0.94 0.020 8. BD ( 1) C 3 - C 4 / 85. BD*( 1) C 2 - C 3 0.57 0.95 0.021 8. BD ( 1) C 3 - C 4 / 87. BD*( 1) C 2 - H 13 2.23 1.04 0.043 8. BD ( 1) C 3 - C 4 / 89. BD*( 1) C 3 - H 10 0.58 1.04 0.022 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 4 - H 8 0.54 1.04 0.021 8. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 5 - H 7 1.19 1.04 0.031 9. BD ( 1) C 3 - H 10 / 32. RY*( 2) C 2 0.56 1.55 0.026 9. BD ( 1) C 3 - H 10 / 52. RY*( 2) C 4 0.52 1.48 0.025 9. BD ( 1) C 3 - H 10 / 81. BD*( 1) C 1 - C 2 1.95 0.87 0.037 9. BD ( 1) C 3 - H 10 / 91. BD*( 1) C 4 - C 5 1.94 0.86 0.037 10. BD ( 1) C 3 - H 11 / 51. RY*( 1) C 4 0.57 1.59 0.027 10. BD ( 1) C 3 - H 11 / 86. BD*( 1) C 2 - H 12 2.59 0.94 0.044 10. BD ( 1) C 3 - H 11 / 93. BD*( 1) C 4 - H 9 2.26 0.94 0.041 11. BD ( 1) C 4 - C 5 / 83. BD*( 1) C 1 - H 14 1.08 1.03 0.030 11. BD ( 1) C 4 - C 5 / 89. BD*( 1) C 3 - H 10 1.82 1.03 0.039 11. BD ( 1) C 4 - C 5 / 92. BD*( 1) C 4 - H 8 0.55 1.03 0.021 11. BD ( 1) C 4 - C 5 / 94. BD*( 1) C 5 - H 6 0.51 1.03 0.020 12. BD ( 1) C 4 - H 8 / 42. RY*( 2) C 3 0.55 1.55 0.026 12. BD ( 1) C 4 - H 8 / 82. BD*( 1) C 1 - C 5 1.19 0.86 0.029 12. BD ( 1) C 4 - H 8 / 85. BD*( 1) C 2 - C 3 1.88 0.87 0.036 13. BD ( 1) C 4 - H 9 / 41. RY*( 1) C 3 0.55 1.63 0.027 13. BD ( 1) C 4 - H 9 / 61. RY*( 1) C 5 0.71 1.51 0.029 13. BD ( 1) C 4 - H 9 / 90. BD*( 1) C 3 - H 11 2.43 0.94 0.043 13. BD ( 1) C 4 - H 9 / 94. BD*( 1) C 5 - H 6 1.46 0.95 0.033 14. BD ( 1) C 5 - H 6 / 51. RY*( 1) C 4 0.69 1.59 0.030 14. BD ( 1) C 5 - H 6 / 81. BD*( 1) C 1 - C 2 1.29 0.87 0.030 14. BD ( 1) C 5 - H 6 / 93. BD*( 1) C 4 - H 9 1.27 0.95 0.031 15. BD ( 1) C 5 - H 7 / 21. RY*( 1) C 1 0.69 1.59 0.030 15. BD ( 1) C 5 - H 7 / 84. BD*( 1) C 1 - H 15 1.27 0.95 0.031 15. BD ( 1) C 5 - H 7 / 88. BD*( 1) C 3 - C 4 1.29 0.87 0.030 16. CR ( 1) C 1 / 33. RY*( 3) C 2 0.79 10.79 0.083 16. CR ( 1) C 1 / 63. RY*( 3) C 5 0.77 10.74 0.081 17. CR ( 1) C 2 / 23. RY*( 3) C 1 0.69 10.78 0.077 17. CR ( 1) C 2 / 43. RY*( 3) C 3 0.74 10.79 0.080 18. CR ( 1) C 3 / 33. RY*( 3) C 2 0.74 10.79 0.080 18. CR ( 1) C 3 / 53. RY*( 3) C 4 0.69 10.78 0.077 19. CR ( 1) C 4 / 43. RY*( 3) C 3 0.79 10.79 0.083 19. CR ( 1) C 4 / 63. RY*( 3) C 5 0.77 10.74 0.081 20. CR ( 1) C 5 / 23. RY*( 3) C 1 0.84 10.78 0.085 20. CR ( 1) C 5 / 53. RY*( 3) C 4 0.84 10.78 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H10) 1. BD ( 1) C 1 - C 2 1.98633 -0.56075 89(v),94(v),41(v),87(g) 85(g),91(v),83(g) 2. BD ( 1) C 1 - C 5 1.98766 -0.55403 87(v),92(v),83(g),95(g) 3. BD ( 1) C 1 - H 14 1.98673 -0.48147 85(v),91(v),32(v) 4. BD ( 1) C 1 - H 15 1.98533 -0.47565 86(v),95(v),61(v),31(v) 5. BD ( 1) C 2 - C 3 1.98510 -0.56237 83(v),92(v),81(g),88(g) 87(g),89(g) 6. BD ( 1) C 2 - H 12 1.98337 -0.47599 90(v),84(v),21(v) 7. BD ( 1) C 2 - H 13 1.98521 -0.48257 88(v),82(v),42(v),22(v) 8. BD ( 1) C 3 - C 4 1.98633 -0.56075 87(v),95(v),31(v),89(g) 85(g),82(v),92(g) 9. BD ( 1) C 3 - H 10 1.98521 -0.48257 81(v),91(v),32(v),52(v) 10. BD ( 1) C 3 - H 11 1.98337 -0.47599 86(v),93(v),51(v) 11. BD ( 1) C 4 - C 5 1.98766 -0.55403 89(v),83(v),92(g),94(g) 12. BD ( 1) C 4 - H 8 1.98673 -0.48147 85(v),82(v),42(v) 13. BD ( 1) C 4 - H 9 1.98533 -0.47565 90(v),94(v),61(v),41(v) 14. BD ( 1) C 5 - H 6 1.98754 -0.47853 81(v),93(v),51(v) 15. BD ( 1) C 5 - H 7 1.98754 -0.47853 88(v),84(v),21(v) 16. CR ( 1) C 1 1.99936 -10.03905 33(v),63(v) 17. CR ( 1) C 2 1.99934 -10.03712 43(v),23(v) 18. CR ( 1) C 3 1.99934 -10.03712 33(v),53(v) 19. CR ( 1) C 4 1.99936 -10.03905 43(v),63(v) 20. CR ( 1) C 5 1.99937 -10.04034 23(v),53(v) 21. RY*( 1) C 1 0.00322 1.11357 22. RY*( 2) C 1 0.00141 0.99841 23. RY*( 3) C 1 0.00065 0.74221 24. RY*( 4) C 1 0.00041 1.58019 25. RY*( 5) C 1 0.00028 1.81173 26. RY*( 6) C 1 0.00008 2.12551 27. RY*( 7) C 1 0.00006 1.84994 28. RY*( 8) C 1 0.00000 2.03557 29. RY*( 9) C 1 0.00001 2.12604 30. RY*( 10) C 1 0.00000 4.03382 31. RY*( 1) C 2 0.00303 1.15756 32. RY*( 2) C 2 0.00120 1.06592 33. RY*( 3) C 2 0.00070 0.75293 34. RY*( 4) C 2 0.00034 1.58285 35. RY*( 5) C 2 0.00025 1.81681 36. RY*( 6) C 2 0.00008 1.79808 37. RY*( 7) C 2 0.00008 2.13602 38. RY*( 8) C 2 0.00001 2.00242 39. RY*( 9) C 2 0.00000 3.97267 40. RY*( 10) C 2 0.00001 2.09094 41. RY*( 1) C 3 0.00303 1.15756 42. RY*( 2) C 3 0.00120 1.06592 43. RY*( 3) C 3 0.00070 0.75293 44. RY*( 4) C 3 0.00034 1.58285 45. RY*( 5) C 3 0.00025 1.81681 46. RY*( 6) C 3 0.00008 1.79808 47. RY*( 7) C 3 0.00008 2.13602 48. RY*( 8) C 3 0.00001 2.00242 49. RY*( 9) C 3 0.00000 3.97267 50. RY*( 10) C 3 0.00001 2.09094 51. RY*( 1) C 4 0.00322 1.11357 52. RY*( 2) C 4 0.00141 0.99841 53. RY*( 3) C 4 0.00065 0.74221 54. RY*( 4) C 4 0.00041 1.58019 55. RY*( 5) C 4 0.00028 1.81173 56. RY*( 6) C 4 0.00008 2.12551 57. RY*( 7) C 4 0.00006 1.84994 58. RY*( 8) C 4 0.00000 2.03557 59. RY*( 9) C 4 0.00001 2.12604 60. RY*( 10) C 4 0.00000 4.03382 61. RY*( 1) C 5 0.00315 1.03511 62. RY*( 2) C 5 0.00160 0.95921 63. RY*( 3) C 5 0.00062 0.70291 64. RY*( 4) C 5 0.00043 1.57109 65. RY*( 5) C 5 0.00031 1.85212 66. RY*( 6) C 5 0.00007 2.18430 67. RY*( 7) C 5 0.00006 1.80099 68. RY*( 8) C 5 0.00000 4.01712 69. RY*( 9) C 5 0.00001 2.15560 70. RY*( 10) C 5 0.00001 2.07048 71. RY*( 1) H 6 0.00106 0.64541 72. RY*( 1) H 7 0.00106 0.64541 73. RY*( 1) H 8 0.00091 0.63950 74. RY*( 1) H 9 0.00142 0.65783 75. RY*( 1) H 10 0.00095 0.64075 76. RY*( 1) H 11 0.00162 0.66363 77. RY*( 1) H 12 0.00162 0.66363 78. RY*( 1) H 13 0.00095 0.64075 79. RY*( 1) H 14 0.00091 0.63950 80. RY*( 1) H 15 0.00142 0.65783 81. BD*( 1) C 1 - C 2 0.01262 0.39037 82. BD*( 1) C 1 - C 5 0.01312 0.38035 83. BD*( 1) C 1 - H 14 0.00926 0.47887 84. BD*( 1) C 1 - H 15 0.01136 0.46693 85. BD*( 1) C 2 - C 3 0.01293 0.39195 86. BD*( 1) C 2 - H 12 0.01395 0.46221 87. BD*( 1) C 2 - H 13 0.01015 0.47863 88. BD*( 1) C 3 - C 4 0.01262 0.39037 89. BD*( 1) C 3 - H 10 0.01015 0.47863 90. BD*( 1) C 3 - H 11 0.01395 0.46221 91. BD*( 1) C 4 - C 5 0.01312 0.38035 92. BD*( 1) C 4 - H 8 0.00926 0.47887 93. BD*( 1) C 4 - H 9 0.01136 0.46693 94. BD*( 1) C 5 - H 6 0.00905 0.47597 95. BD*( 1) C 5 - H 7 0.00905 0.47597 ------------------------------- Total Lewis 39.78621 ( 99.4655%) Valence non-Lewis 0.17193 ( 0.4298%) Rydberg non-Lewis 0.04186 ( 0.1047%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C5H10\SBLOCK\22-Jan-2018\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\Cyclo pentane\\0,1\C\C,1,1.541578621\C,2,1.536594,1,103.3100156\C,3,1.541578 621,2,103.3100156,1,-41.52641043,0\C,4,1.556454279,3,105.2975566,2,33. 5393014,0\H,5,1.095434785,4,111.4143501,3,107.8284594,0\H,5,1.09543478 5,4,110.8086134,3,-133.7696063,0\H,4,1.09539706,3,112.7397892,2,156.76 66072,0\H,4,1.097431699,3,109.3887712,2,-84.58580402,0\H,3,1.095918718 ,2,113.4634296,1,-164.218777,0\H,3,1.09891851,2,109.5634797,1,75.90993 549,0\H,2,1.09891851,1,110.2069455,5,-83.44436664,0\H,2,1.095918718,1, 112.9851958,5,156.54947,0\H,1,1.09539706,2,112.7397892,3,156.7666072,0 \H,1,1.097431699,2,109.3887712,3,-84.58580402,0\\Version=EM64L-G09RevD .01\State=1-A\HF=-196.5571236\RMSD=5.735e-09\Dipole=0.0005086,-0.00083 75,-0.0021498\Quadrupole=-0.1387883,0.3575217,-0.2187335,0.2823623,-0. 0791819,-0.177323\PG=C02 [C2(C1),X(C4H10)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:27:03 2018.