Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350798/Gau-15142.inp" -scrdir="/scratch/webmo-13362/350798/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15143. 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 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) 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=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------------ Pentane conj. base ------------------ Symbolic Z-matrix: Charge = -1 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 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.53084 B2 1.52042 B3 1.52042 B4 1.53084 B5 1.09784 B6 1.09675 B7 1.09501 B8 1.10601 B9 1.12332 B10 1.11566 B11 1.10601 B12 1.12332 B13 1.09784 B14 1.09501 B15 1.09675 A1 113.29285 A2 108.52637 A3 113.29285 A4 113.07241 A5 110.35502 A6 110.11826 A7 107.62819 A8 106.69747 A9 105.66728 A10 107.62819 A11 106.69747 A12 113.07241 A13 110.11826 A14 110.35502 D1 -174.85679 D2 174.85679 D3 177.8073 D4 -61.85627 D5 56.28699 D6 56.08583 D7 -54.33635 D8 -61.91547 D9 121.72147 D10 -127.85636 D11 -177.8073 D12 -56.28699 D13 61.85627 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 1.530841 3 6 0 1.396501 0.000000 2.132062 4 6 0 1.272457 -0.129236 3.641894 5 6 0 2.622396 -0.266340 4.350654 6 1 0 2.531058 -0.320927 5.443327 7 1 0 3.137070 -1.176038 4.018373 8 1 0 3.268044 0.581326 4.098389 9 1 0 0.765862 0.762536 4.055850 10 1 0 0.632659 -0.980836 3.998647 11 1 0 1.873201 -0.947722 1.786709 12 1 0 -0.554221 0.896609 1.865783 13 1 0 -0.660294 -0.849519 1.853590 14 1 0 -1.009286 0.038644 -0.430238 15 1 0 0.570682 0.855280 -0.376637 16 1 0 0.485015 -0.906685 -0.381488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530841 0.000000 3 C 2.548706 1.520422 0.000000 4 C 3.859954 2.468278 1.520422 0.000000 5 C 5.086854 3.859954 2.548706 1.530841 0.000000 6 H 6.011577 4.670845 3.514923 2.205897 1.097842 7 H 5.231788 4.172780 2.823264 2.171248 1.096745 8 H 5.273978 4.196469 2.776158 2.166946 1.095006 9 H 4.197371 2.746576 2.163360 1.106008 2.142945 10 H 4.165511 2.729903 2.242685 1.123316 2.143237 11 H 2.756699 2.114835 1.115657 2.114835 2.756699 12 H 2.142945 1.106008 2.163360 2.746576 4.197371 13 H 2.143237 1.123316 2.242685 2.729903 4.165511 14 H 1.097842 2.205897 3.514923 4.670845 6.011577 15 H 1.095006 2.166946 2.776158 4.196469 5.273978 16 H 1.096745 2.171248 2.823264 4.172780 5.231788 6 7 8 9 10 6 H 0.000000 7 H 1.768886 0.000000 8 H 1.779345 1.764054 0.000000 9 H 2.492970 3.063022 2.509096 0.000000 10 H 2.475176 2.512085 3.065217 1.749389 0.000000 11 H 3.767825 2.574844 3.102812 3.049621 2.536279 12 H 4.878541 4.749225 4.437752 2.560662 3.079382 13 H 4.832220 4.383250 4.745343 3.079382 2.508036 14 H 6.867466 6.201441 6.252881 4.878541 4.832220 15 H 6.252881 5.479847 5.232272 4.437752 4.745343 16 H 6.201441 5.144388 5.479847 4.749225 4.383250 11 12 13 14 15 11 H 0.000000 12 H 3.049621 0.000000 13 H 2.536279 1.749389 0.000000 14 H 3.767825 2.492970 2.475176 0.000000 15 H 3.102812 2.509096 3.065217 1.779345 0.000000 16 H 2.574844 3.063022 2.512085 1.768886 1.764054 16 16 H 0.000000 Stoichiometry C5H11(1-) Framework group CS[SG(CH),X(C4H10)] Deg. of freedom 22 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 -0.001822 -0.314264 2.543427 2 6 0 -0.001822 0.478981 1.234139 3 6 0 -0.142930 -0.397758 0.000000 4 6 0 -0.001822 0.478981 -1.234139 5 6 0 -0.001822 -0.314264 -2.543427 6 1 0 0.061714 0.324935 -3.433733 7 1 0 0.851215 -1.002995 -2.572194 8 1 0 -0.910389 -0.921106 -2.616136 9 1 0 -0.837841 1.201610 -1.280331 10 1 0 0.910068 1.134648 -1.254018 11 1 0 0.751774 -1.064237 0.000000 12 1 0 -0.837841 1.201610 1.280331 13 1 0 0.910068 1.134648 1.254018 14 1 0 0.061714 0.324935 3.433733 15 1 0 -0.910389 -0.921106 2.616136 16 1 0 0.851215 -1.002995 2.572194 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4465914 1.9725341 1.8748833 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 53 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.9837781701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.001822 -0.314264 2.543427 2 C 2 1.9255 1.100 -0.001822 0.478981 1.234139 3 C 3 1.9255 1.100 -0.142930 -0.397758 0.000000 4 C 4 1.9255 1.100 -0.001822 0.478981 -1.234139 5 C 5 1.9255 1.100 -0.001822 -0.314264 -2.543427 6 H 6 1.4430 1.100 0.061714 0.324935 -3.433733 7 H 7 1.4430 1.100 0.851215 -1.002995 -2.572194 8 H 8 1.4430 1.100 -0.910389 -0.921106 -2.616136 9 H 9 1.4430 1.100 -0.837841 1.201610 -1.280331 10 H 10 1.4430 1.100 0.910068 1.134648 -1.254018 11 H 11 1.4430 1.100 0.751774 -1.064237 0.000000 12 H 12 1.4430 1.100 -0.837841 1.201610 1.280331 13 H 13 1.4430 1.100 0.910068 1.134648 1.254018 14 H 14 1.4430 1.100 0.061714 0.324935 3.433733 15 H 15 1.4430 1.100 -0.910389 -0.921106 2.616136 16 H 16 1.4430 1.100 0.851215 -1.002995 2.572194 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 3.20D-03 NBF= 53 44 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 53 44 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17008629. 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. Inv3: Mode=1 IEnd= 4657548. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 5.24D-15 for 1192 50. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-11 for 1074 882. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -195.711497914 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0006 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 92 NOA= 16 NOB= 16 NVA= 76 NVB= 76 Fully in-core method, ICMem= 30161331. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2739679320D-01 E2= -0.7821983767D-01 alpha-beta T2 = 0.1739601533D+00 E2= -0.5087621722D+00 beta-beta T2 = 0.2739679320D-01 E2= -0.7821983767D-01 ANorm= 0.1108491651D+01 E2 = -0.6652018476D+00 EUMP2 = -0.19637669976186D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.18545 -11.18545 -11.17080 -11.17079 -11.08123 Alpha occ. eigenvalues -- -1.01055 -0.97305 -0.86011 -0.77290 -0.69049 Alpha occ. eigenvalues -- -0.57688 -0.55602 -0.55355 -0.51694 -0.49380 Alpha occ. eigenvalues -- -0.46492 -0.45003 -0.42858 -0.38299 -0.37932 Alpha occ. eigenvalues -- -0.19595 Alpha virt. eigenvalues -- 0.26495 0.26808 0.30014 0.30874 0.33359 Alpha virt. eigenvalues -- 0.34309 0.34443 0.36786 0.37646 0.37764 Alpha virt. eigenvalues -- 0.37953 0.43166 0.48015 0.51259 0.51279 Alpha virt. eigenvalues -- 0.73658 0.76998 0.78440 0.78536 0.79955 Alpha virt. eigenvalues -- 0.85525 0.90924 0.93518 0.98372 0.98500 Alpha virt. eigenvalues -- 0.99374 1.01871 1.10357 1.12583 1.15269 Alpha virt. eigenvalues -- 1.18548 1.19020 1.19463 1.20872 1.22880 Alpha virt. eigenvalues -- 1.23751 1.24186 1.25999 1.26496 1.27754 Alpha virt. eigenvalues -- 1.28897 1.31847 1.58761 1.63336 1.75543 Alpha virt. eigenvalues -- 1.79345 1.80271 1.90898 1.92213 2.07413 Alpha virt. eigenvalues -- 2.10353 2.26549 2.28380 2.29493 2.34169 Alpha virt. eigenvalues -- 2.35017 2.38027 2.42992 2.47457 2.54955 Alpha virt. eigenvalues -- 2.58080 2.64271 2.68003 2.68797 2.75998 Alpha virt. eigenvalues -- 2.82596 2.84544 2.97162 2.98986 3.15730 Alpha virt. eigenvalues -- 3.25204 4.60098 4.67050 4.77267 4.87279 Alpha virt. eigenvalues -- 5.03683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.18545 -11.18545 -11.17080 -11.17079 -11.08123 1 1 C 1S 0.70398 0.70397 -0.01411 -0.01416 0.00005 2 2S 0.02005 0.02000 -0.00024 -0.00041 -0.00010 3 2PX 0.00002 0.00002 0.00000 0.00001 0.00002 4 2PY -0.00010 -0.00009 -0.00001 0.00001 0.00000 5 2PZ 0.00010 0.00013 -0.00006 -0.00003 0.00009 6 3S -0.01094 -0.01062 0.00260 0.00372 -0.00007 7 3PX -0.00004 0.00005 -0.00004 -0.00007 -0.00035 8 3PY -0.00013 -0.00002 0.00077 0.00069 -0.00009 9 3PZ 0.00061 0.00040 -0.00073 -0.00146 0.00006 10 4XX -0.00124 -0.00127 -0.00002 -0.00006 -0.00007 11 4YY -0.00127 -0.00127 -0.00012 -0.00021 0.00002 12 4ZZ -0.00129 -0.00129 -0.00027 -0.00028 -0.00002 13 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 14 4XZ 0.00000 -0.00001 0.00001 0.00001 0.00005 15 4YZ 0.00004 0.00003 0.00018 0.00017 0.00003 16 2 C 1S 0.01395 0.01391 0.70411 0.70408 -0.00355 17 2S 0.00054 0.00035 0.01990 0.01974 0.00000 18 2PX -0.00001 0.00002 -0.00002 -0.00002 -0.00007 19 2PY 0.00002 -0.00001 0.00020 0.00016 0.00008 20 2PZ 0.00000 0.00003 0.00033 0.00043 -0.00004 21 3S 0.00162 0.00282 -0.01211 -0.01250 0.00492 22 3PX 0.00011 -0.00020 0.00018 0.00015 0.00105 23 3PY -0.00062 -0.00066 -0.00005 0.00079 -0.00123 24 3PZ 0.00177 0.00087 -0.00010 -0.00044 -0.00180 25 4XX -0.00006 -0.00012 -0.00103 -0.00109 -0.00011 26 4YY -0.00015 -0.00021 -0.00104 -0.00108 -0.00037 27 4ZZ -0.00025 -0.00026 -0.00104 -0.00102 -0.00046 28 4XY 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 29 4XZ 0.00000 0.00002 0.00001 0.00000 -0.00012 30 4YZ 0.00006 0.00011 0.00002 -0.00001 -0.00028 31 3 C 1S 0.00000 -0.00002 0.00000 0.00456 0.99598 32 2S 0.00000 -0.00017 0.00000 0.00006 0.02732 33 2PX 0.00000 -0.00005 0.00000 0.00002 0.00185 34 2PY 0.00000 0.00005 0.00000 -0.00002 0.00114 35 2PZ -0.00015 0.00000 0.00009 0.00000 0.00000 36 3S 0.00000 -0.00004 0.00000 0.00589 -0.01637 37 3PX 0.00000 0.00036 0.00000 0.00036 -0.00380 38 3PY 0.00000 -0.00053 0.00000 0.00179 -0.00250 39 3PZ 0.00097 0.00000 0.00226 0.00000 0.00000 40 4XX 0.00000 -0.00008 0.00000 -0.00019 -0.00130 41 4YY 0.00000 -0.00004 0.00000 -0.00038 -0.00141 42 4ZZ 0.00000 0.00001 0.00000 -0.00037 -0.00133 43 4XY 0.00000 -0.00002 0.00000 -0.00004 0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00000 0.00000 45 4YZ 0.00004 0.00000 -0.00017 0.00000 0.00000 46 4 C 1S -0.01395 0.01391 -0.70411 0.70408 -0.00355 47 2S -0.00054 0.00035 -0.01990 0.01974 0.00000 48 2PX 0.00001 0.00002 0.00002 -0.00002 -0.00007 49 2PY -0.00002 -0.00001 -0.00020 0.00016 0.00008 50 2PZ 0.00000 -0.00003 0.00033 -0.00043 0.00004 51 3S -0.00162 0.00282 0.01211 -0.01250 0.00492 52 3PX -0.00011 -0.00020 -0.00018 0.00015 0.00105 53 3PY 0.00062 -0.00066 0.00005 0.00079 -0.00123 54 3PZ 0.00177 -0.00087 -0.00010 0.00044 0.00180 55 4XX 0.00006 -0.00012 0.00103 -0.00109 -0.00011 56 4YY 0.00015 -0.00021 0.00104 -0.00108 -0.00037 57 4ZZ 0.00025 -0.00026 0.00104 -0.00102 -0.00046 58 4XY 0.00000 -0.00001 0.00003 -0.00001 -0.00003 59 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00012 60 4YZ 0.00006 -0.00011 0.00002 0.00001 0.00028 61 5 C 1S -0.70398 0.70397 0.01411 -0.01416 0.00005 62 2S -0.02005 0.02000 0.00024 -0.00041 -0.00010 63 2PX -0.00002 0.00002 0.00000 0.00001 0.00002 64 2PY 0.00010 -0.00009 0.00001 0.00001 0.00000 65 2PZ 0.00010 -0.00013 -0.00006 0.00003 -0.00009 66 3S 0.01094 -0.01062 -0.00260 0.00372 -0.00007 67 3PX 0.00004 0.00005 0.00004 -0.00007 -0.00035 68 3PY 0.00013 -0.00002 -0.00077 0.00069 -0.00009 69 3PZ 0.00061 -0.00040 -0.00073 0.00146 -0.00006 70 4XX 0.00124 -0.00127 0.00002 -0.00006 -0.00007 71 4YY 0.00127 -0.00127 0.00012 -0.00021 0.00002 72 4ZZ 0.00129 -0.00129 0.00027 -0.00028 -0.00002 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 75 4YZ 0.00004 -0.00003 0.00018 -0.00017 -0.00003 76 6 H 1S -0.00007 0.00006 0.00010 -0.00011 -0.00002 77 2S -0.00168 0.00176 0.00024 -0.00005 0.00018 78 7 H 1S -0.00011 0.00008 0.00008 -0.00014 0.00005 79 2S -0.00188 0.00189 -0.00005 -0.00005 -0.00010 80 8 H 1S -0.00012 0.00011 0.00007 -0.00016 -0.00006 81 2S -0.00183 0.00188 0.00003 -0.00006 -0.00016 82 9 H 1S 0.00004 -0.00014 -0.00018 0.00016 -0.00006 83 2S -0.00015 -0.00001 -0.00225 0.00179 0.00035 84 10 H 1S 0.00006 -0.00009 -0.00017 0.00014 -0.00031 85 2S -0.00007 0.00009 -0.00205 0.00171 -0.00036 86 11 H 1S 0.00000 -0.00008 0.00000 -0.00021 0.00027 87 2S 0.00000 -0.00041 0.00000 0.00010 0.00343 88 12 H 1S -0.00004 -0.00014 0.00018 0.00016 -0.00006 89 2S 0.00015 -0.00001 0.00225 0.00179 0.00035 90 13 H 1S -0.00006 -0.00009 0.00017 0.00014 -0.00031 91 2S 0.00007 0.00009 0.00205 0.00171 -0.00036 92 14 H 1S 0.00007 0.00006 -0.00010 -0.00011 -0.00002 93 2S 0.00168 0.00176 -0.00024 -0.00005 0.00018 94 15 H 1S 0.00012 0.00011 -0.00007 -0.00016 -0.00006 95 2S 0.00183 0.00188 -0.00003 -0.00006 -0.00016 96 16 H 1S 0.00011 0.00008 -0.00008 -0.00014 0.00005 97 2S 0.00188 0.00189 0.00005 -0.00005 -0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -1.01055 -0.97305 -0.86011 -0.77290 -0.69049 1 1 C 1S -0.08456 -0.11366 -0.10487 0.07348 -0.01551 2 2S 0.15702 0.21112 0.19491 -0.13702 0.02974 3 2PX 0.00034 0.00038 0.00057 -0.00140 0.00646 4 2PY 0.01808 0.01744 -0.02105 0.07074 -0.09810 5 2PZ -0.03629 -0.02889 0.04894 -0.10207 0.02932 6 3S 0.13476 0.19045 0.21097 -0.16546 0.03537 7 3PX -0.00030 -0.00011 0.00068 -0.00144 0.00237 8 3PY 0.00369 0.00192 -0.00736 0.02387 -0.03641 9 3PZ -0.00347 -0.00105 0.01982 -0.04035 0.01264 10 4XX 0.00214 0.00385 0.00741 -0.00953 0.00690 11 4YY 0.00341 0.00481 0.00517 -0.00365 -0.00083 12 4ZZ 0.00691 0.00694 -0.00017 0.00453 -0.00381 13 4XY -0.00007 -0.00004 0.00008 0.00003 -0.00087 14 4XZ 0.00003 0.00005 0.00008 -0.00001 -0.00043 15 4YZ -0.00331 -0.00223 0.00537 -0.01024 0.00475 16 2 C 1S -0.10542 -0.08938 0.05024 -0.10418 0.05488 17 2S 0.19669 0.16617 -0.09469 0.19545 -0.10395 18 2PX -0.00219 -0.00135 0.00309 -0.00460 0.01174 19 2PY -0.02609 -0.02064 -0.01054 0.05442 -0.15306 20 2PZ 0.00224 0.05575 0.11683 -0.02234 -0.09979 21 3S 0.15730 0.14551 -0.09708 0.22246 -0.11971 22 3PX 0.00305 0.00229 -0.00067 0.00187 0.00684 23 3PY 0.00056 -0.00030 -0.00363 0.02723 -0.06808 24 3PZ 0.00196 0.01401 0.03017 -0.00444 -0.04198 25 4XX 0.00099 0.00130 -0.00271 0.00874 -0.01236 26 4YY 0.00364 0.00333 -0.00209 0.00490 -0.00167 27 4ZZ 0.00807 0.00578 0.00138 -0.00683 0.00874 28 4XY -0.00038 -0.00045 0.00002 -0.00084 0.00189 29 4XZ 0.00043 0.00017 -0.00062 0.00028 0.00030 30 4YZ 0.00001 -0.00532 -0.01175 0.00530 0.00721 31 3 C 1S -0.08468 0.00000 0.09966 0.00000 -0.12179 32 2S 0.15106 0.00000 -0.17725 0.00000 0.22007 33 2PX 0.02594 0.00000 -0.03645 0.00000 0.07746 34 2PY 0.04968 0.00000 -0.05724 0.00000 -0.05107 35 2PZ 0.00000 0.06737 0.00000 0.09785 0.00000 36 3S 0.11429 0.00000 -0.16439 0.00000 0.23986 37 3PX 0.00498 0.00000 -0.01133 0.00000 0.01466 38 3PY 0.00835 0.00000 -0.00842 0.00000 -0.02312 39 3PZ 0.00000 0.00566 0.00000 0.02322 0.00000 40 4XX -0.00247 0.00000 0.00127 0.00000 0.00747 41 4YY 0.00311 0.00000 -0.00404 0.00000 -0.00292 42 4ZZ 0.00801 0.00000 -0.00306 0.00000 -0.00297 43 4XY -0.00047 0.00000 0.00153 0.00000 -0.01034 44 4XZ 0.00000 0.00289 0.00000 0.00389 0.00000 45 4YZ 0.00000 0.00864 0.00000 0.01385 0.00000 46 4 C 1S -0.10542 0.08938 0.05024 0.10418 0.05488 47 2S 0.19669 -0.16617 -0.09469 -0.19545 -0.10395 48 2PX -0.00219 0.00135 0.00309 0.00460 0.01174 49 2PY -0.02609 0.02064 -0.01054 -0.05442 -0.15306 50 2PZ -0.00224 0.05575 -0.11683 -0.02234 0.09979 51 3S 0.15730 -0.14551 -0.09708 -0.22246 -0.11971 52 3PX 0.00305 -0.00229 -0.00067 -0.00187 0.00684 53 3PY 0.00056 0.00030 -0.00363 -0.02723 -0.06808 54 3PZ -0.00196 0.01401 -0.03017 -0.00444 0.04198 55 4XX 0.00099 -0.00130 -0.00271 -0.00874 -0.01236 56 4YY 0.00364 -0.00333 -0.00209 -0.00490 -0.00167 57 4ZZ 0.00807 -0.00578 0.00138 0.00683 0.00874 58 4XY -0.00038 0.00045 0.00002 0.00084 0.00189 59 4XZ -0.00043 0.00017 0.00062 0.00028 -0.00030 60 4YZ -0.00001 -0.00532 0.01175 0.00530 -0.00721 61 5 C 1S -0.08456 0.11366 -0.10487 -0.07348 -0.01551 62 2S 0.15702 -0.21112 0.19491 0.13702 0.02974 63 2PX 0.00034 -0.00038 0.00057 0.00140 0.00646 64 2PY 0.01808 -0.01744 -0.02105 -0.07074 -0.09810 65 2PZ 0.03629 -0.02889 -0.04894 -0.10207 -0.02932 66 3S 0.13476 -0.19045 0.21097 0.16546 0.03537 67 3PX -0.00030 0.00011 0.00068 0.00144 0.00237 68 3PY 0.00369 -0.00192 -0.00736 -0.02387 -0.03641 69 3PZ 0.00347 -0.00105 -0.01982 -0.04035 -0.01264 70 4XX 0.00214 -0.00385 0.00741 0.00953 0.00690 71 4YY 0.00341 -0.00481 0.00517 0.00365 -0.00083 72 4ZZ 0.00691 -0.00694 -0.00017 -0.00453 -0.00381 73 4XY -0.00007 0.00004 0.00008 -0.00003 -0.00087 74 4XZ -0.00003 0.00005 -0.00008 -0.00001 0.00043 75 4YZ 0.00331 -0.00223 -0.00537 -0.01024 -0.00475 76 6 H 1S 0.04664 -0.06940 0.08815 0.07823 -0.00470 77 2S 0.00908 -0.01726 0.03172 0.03537 -0.00476 78 7 H 1S 0.04912 -0.06965 0.08209 0.08168 0.05198 79 2S 0.01213 -0.01849 0.02906 0.03806 0.03525 80 8 H 1S 0.04864 -0.06940 0.08209 0.07996 0.04158 81 2S 0.01147 -0.01752 0.02854 0.03748 0.02895 82 9 H 1S 0.05940 -0.05222 -0.03798 -0.09705 -0.10737 83 2S 0.01525 -0.01390 -0.01577 -0.04413 -0.06522 84 10 H 1S 0.05675 -0.04970 -0.03604 -0.08969 -0.08797 85 2S 0.01198 -0.01119 -0.01359 -0.03932 -0.05700 86 11 H 1S 0.04634 0.00000 -0.06184 0.00000 0.14858 87 2S 0.01422 0.00000 -0.02237 0.00000 0.10620 88 12 H 1S 0.05940 0.05222 -0.03798 0.09705 -0.10737 89 2S 0.01525 0.01390 -0.01577 0.04413 -0.06522 90 13 H 1S 0.05675 0.04970 -0.03604 0.08969 -0.08797 91 2S 0.01198 0.01119 -0.01359 0.03932 -0.05700 92 14 H 1S 0.04664 0.06940 0.08815 -0.07823 -0.00470 93 2S 0.00908 0.01726 0.03172 -0.03537 -0.00476 94 15 H 1S 0.04864 0.06940 0.08209 -0.07996 0.04158 95 2S 0.01147 0.01752 0.02854 -0.03748 0.02895 96 16 H 1S 0.04912 0.06965 0.08209 -0.08168 0.05198 97 2S 0.01213 0.01849 0.02906 -0.03806 0.03525 11 12 13 14 15 O O O O O Eigenvalues -- -0.57688 -0.55602 -0.55355 -0.51694 -0.49380 1 1 C 1S 0.00160 -0.00037 0.00103 0.00443 -0.00684 2 2S -0.00306 -0.00079 -0.00143 -0.01160 0.01711 3 2PX 0.19981 0.11482 0.22487 -0.00317 -0.08066 4 2PY 0.02737 0.16659 -0.08179 0.13112 0.22930 5 2PZ -0.00400 0.15588 -0.08397 0.26698 -0.10649 6 3S -0.00626 0.00306 -0.00426 -0.01667 0.01762 7 3PX 0.09841 0.06082 0.11883 -0.00122 -0.04649 8 3PY 0.01095 0.08448 -0.04138 0.06891 0.12522 9 3PZ -0.00258 0.07595 -0.04216 0.13645 -0.06048 10 4XX -0.00343 -0.01129 0.00315 -0.00919 -0.01485 11 4YY 0.00106 0.00274 0.00013 0.00058 -0.00345 12 4ZZ 0.00188 0.00958 -0.00387 0.01096 0.01472 13 4XY -0.01282 -0.00609 -0.01711 0.00264 0.00865 14 4XZ -0.00172 0.00123 -0.00129 0.00203 -0.00070 15 4YZ 0.00073 0.01257 -0.00537 0.02155 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0.00002 0.00000 -0.00001 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.16551 82 9 H 1S -0.00079 0.21336 83 2S -0.00486 0.13217 0.21357 84 10 H 1S 0.00048 -0.00056 -0.00991 0.21096 85 2S 0.00681 -0.01100 -0.04165 0.14534 0.28629 86 11 H 1S -0.00005 0.00000 0.00049 0.00000 -0.00087 87 2S -0.00043 0.00045 0.00688 -0.00040 -0.00498 88 12 H 1S 0.00000 0.00000 0.00031 0.00000 -0.00007 89 2S -0.00002 0.00031 0.00429 -0.00002 -0.00126 90 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00085 91 2S 0.00004 -0.00007 -0.00126 0.00085 0.01415 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00002 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 -0.00002 0.00000 0.00004 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 86 87 88 89 90 86 11 H 1S 0.20736 87 2S 0.15779 0.30433 88 12 H 1S 0.00000 0.00045 0.21336 89 2S 0.00049 0.00688 0.13217 0.21357 90 13 H 1S 0.00000 -0.00040 -0.00056 -0.00991 0.21096 91 2S -0.00087 -0.00498 -0.01100 -0.04165 0.14534 92 14 H 1S 0.00000 0.00000 -0.00001 -0.00047 -0.00001 93 2S 0.00000 -0.00011 -0.00049 -0.00286 -0.00011 94 15 H 1S 0.00000 0.00004 -0.00001 -0.00042 0.00000 95 2S -0.00005 -0.00043 -0.00079 -0.00486 0.00048 96 16 H 1S 0.00000 0.00012 0.00000 0.00035 -0.00001 97 2S 0.00041 0.00406 0.00042 0.00488 -0.00065 91 92 93 94 95 91 2S 0.28629 92 14 H 1S -0.00029 0.20948 93 2S 0.00152 0.11447 0.16243 94 15 H 1S 0.00033 -0.00043 -0.00677 0.20856 95 2S 0.00681 -0.00615 -0.01595 0.11064 0.16551 96 16 H 1S -0.00051 -0.00044 -0.00688 -0.00042 -0.00643 97 2S -0.00418 -0.00674 -0.02033 -0.00636 -0.01978 96 97 96 16 H 1S 0.20901 97 2S 0.11287 0.15710 Gross orbital populations: 1 1 1 C 1S 1.99668 2 2S 0.63060 3 2PX 0.67462 4 2PY 0.67432 5 2PZ 0.68550 6 3S 0.63573 7 3PX 0.38891 8 3PY 0.36263 9 3PZ 0.32776 10 4XX 0.01917 11 4YY 0.01139 12 4ZZ 0.01731 13 4XY 0.01693 14 4XZ 0.00184 15 4YZ 0.01338 16 2 C 1S 1.99692 17 2S 0.63347 18 2PX 0.63558 19 2PY 0.65600 20 2PZ 0.68885 21 3S 0.60235 22 3PX 0.34843 23 3PY 0.33293 24 3PZ 0.27227 25 4XX 0.01487 26 4YY 0.01056 27 4ZZ 0.01498 28 4XY 0.02262 29 4XZ 0.00483 30 4YZ 0.01192 31 3 C 1S 1.99699 32 2S 0.61334 33 2PX 0.71746 34 2PY 0.61220 35 2PZ 0.57821 36 3S 0.69749 37 3PX 0.67448 38 3PY 0.40446 39 3PZ 0.16420 40 4XX 0.00283 41 4YY 0.00200 42 4ZZ 0.01027 43 4XY 0.00958 44 4XZ 0.00322 45 4YZ 0.01572 46 4 C 1S 1.99692 47 2S 0.63347 48 2PX 0.63558 49 2PY 0.65600 50 2PZ 0.68885 51 3S 0.60235 52 3PX 0.34843 53 3PY 0.33293 54 3PZ 0.27227 55 4XX 0.01487 56 4YY 0.01056 57 4ZZ 0.01498 58 4XY 0.02262 59 4XZ 0.00483 60 4YZ 0.01192 61 5 C 1S 1.99668 62 2S 0.63060 63 2PX 0.67462 64 2PY 0.67432 65 2PZ 0.68550 66 3S 0.63573 67 3PX 0.38891 68 3PY 0.36263 69 3PZ 0.32776 70 4XX 0.01917 71 4YY 0.01139 72 4ZZ 0.01731 73 4XY 0.01693 74 4XZ 0.00184 75 4YZ 0.01338 76 6 H 1S 0.52828 77 2S 0.35284 78 7 H 1S 0.52743 79 2S 0.34864 80 8 H 1S 0.52678 81 2S 0.35077 82 9 H 1S 0.53470 83 2S 0.39109 84 10 H 1S 0.53056 85 2S 0.43369 86 11 H 1S 0.52851 87 2S 0.51283 88 12 H 1S 0.53470 89 2S 0.39109 90 13 H 1S 0.53056 91 2S 0.43369 92 14 H 1S 0.52828 93 2S 0.35284 94 15 H 1S 0.52678 95 2S 0.35077 96 16 H 1S 0.52743 97 2S 0.34864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130814 0.346284 -0.062004 0.005105 -0.000095 0.000001 2 C 0.346284 5.015053 0.414781 -0.076937 0.005105 -0.000171 3 C -0.062004 0.414781 5.641720 0.414781 -0.062004 0.004096 4 C 0.005105 -0.076937 0.414781 5.015053 0.346284 -0.037078 5 C -0.000095 0.005105 -0.062004 0.346284 5.130814 0.379906 6 H 0.000001 -0.000171 0.004096 -0.037078 0.379906 0.600849 7 H -0.000001 -0.000068 -0.003646 -0.038588 0.389012 -0.034389 8 H -0.000004 -0.000044 0.009539 -0.039564 0.373417 -0.029297 9 H -0.000003 -0.006661 -0.043291 0.382148 -0.041661 -0.003829 10 H -0.000070 -0.006377 -0.074259 0.366590 -0.058140 0.001120 11 H -0.005796 -0.077911 0.370285 -0.077911 -0.005796 -0.000112 12 H -0.041661 0.382148 -0.043291 -0.006661 -0.000003 -0.000003 13 H -0.058140 0.366590 -0.074259 -0.006377 -0.000070 0.000024 14 H 0.379906 -0.037078 0.004096 -0.000171 0.000001 0.000000 15 H 0.373417 -0.039564 0.009539 -0.000044 -0.000004 0.000000 16 H 0.389012 -0.038588 -0.003646 -0.000068 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000004 -0.000003 -0.000070 -0.005796 -0.041661 2 C -0.000068 -0.000044 -0.006661 -0.006377 -0.077911 0.382148 3 C -0.003646 0.009539 -0.043291 -0.074259 0.370285 -0.043291 4 C -0.038588 -0.039564 0.382148 0.366590 -0.077911 -0.006661 5 C 0.389012 0.373417 -0.041661 -0.058140 -0.005796 -0.000003 6 H -0.034389 -0.029297 -0.003829 0.001120 -0.000112 -0.000003 7 H 0.591851 -0.032985 0.005646 -0.005349 0.004591 0.000005 8 H -0.032985 0.595350 -0.006064 0.007625 -0.000446 -0.000021 9 H 0.005646 -0.006064 0.691262 -0.063116 0.007820 0.004910 10 H -0.005349 0.007625 -0.063116 0.787930 -0.006251 -0.001354 11 H 0.004591 -0.000446 0.007820 -0.006251 0.827270 0.007820 12 H 0.000005 -0.000021 0.004910 -0.001354 0.007820 0.691262 13 H -0.000008 0.000045 -0.001354 0.015841 -0.006251 -0.063116 14 H 0.000000 0.000000 -0.000003 0.000024 -0.000112 -0.003829 15 H 0.000000 0.000003 -0.000021 0.000045 -0.000446 -0.006064 16 H -0.000001 0.000000 0.000005 -0.000008 0.004591 0.005646 13 14 15 16 1 C -0.058140 0.379906 0.373417 0.389012 2 C 0.366590 -0.037078 -0.039564 -0.038588 3 C -0.074259 0.004096 0.009539 -0.003646 4 C -0.006377 -0.000171 -0.000044 -0.000068 5 C -0.000070 0.000001 -0.000004 -0.000001 6 H 0.000024 0.000000 0.000000 0.000000 7 H -0.000008 0.000000 0.000000 -0.000001 8 H 0.000045 0.000000 0.000003 0.000000 9 H -0.001354 -0.000003 -0.000021 0.000005 10 H 0.015841 0.000024 0.000045 -0.000008 11 H -0.006251 -0.000112 -0.000446 0.004591 12 H -0.063116 -0.003829 -0.006064 0.005646 13 H 0.787930 0.001120 0.007625 -0.005349 14 H 0.001120 0.600849 -0.029297 -0.034389 15 H 0.007625 -0.029297 0.595350 -0.032985 16 H -0.005349 -0.034389 -0.032985 0.591851 Mulliken charges: 1 1 C -0.456766 2 C -0.246562 3 C -0.502438 4 C -0.246562 5 C -0.456766 6 H 0.118883 7 H 0.123928 8 H 0.122446 9 H 0.074213 10 H 0.035750 11 H -0.041344 12 H 0.074213 13 H 0.035750 14 H 0.118883 15 H 0.122446 16 H 0.123928 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091509 2 C -0.136599 3 C -0.543782 4 C -0.136599 5 C -0.091509 Electronic spatial extent (au): = 720.8111 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1637 Y= 1.6760 Z= 0.0000 Tot= 2.0404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5054 YY= -42.4343 ZZ= -45.5534 XY= -2.0644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3256 YY= 0.3967 ZZ= -2.7224 XY= -2.0644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1451 YYY= 2.1008 ZZZ= 0.0000 XYY= 0.7330 XXY= 0.7083 XXZ= 0.0000 XZZ= -0.1810 YZZ= 1.8278 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.6246 YYYY= -135.8199 ZZZZ= -916.3287 XXXY= -2.0381 XXXZ= 0.0000 YYYX= -2.6367 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.1766 XXZZ= -157.1279 YYZZ= -168.1998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9412 N-N= 1.749837781701D+02 E-N=-8.136253413635D+02 KE= 1.956037403829D+02 Symmetry A' KE= 1.155650488426D+02 Symmetry A" KE= 8.003869154027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.185451 16.004446 2 O -11.185450 16.004250 3 O -11.170801 16.009480 4 O -11.170790 16.009275 5 O -11.081234 16.012336 6 O -1.010546 1.261782 7 O -0.973052 1.283999 8 O -0.860107 1.292821 9 O -0.772903 1.302154 10 O -0.690486 1.116962 11 O -0.576882 0.830674 12 O -0.556018 0.922542 13 O -0.553555 0.896775 14 O -0.516941 1.058627 15 O -0.493802 1.068388 16 O -0.464917 0.985423 17 O -0.450025 1.149067 18 O -0.428585 1.036603 19 O -0.382985 1.069638 20 O -0.379324 1.414280 21 O -0.195946 1.072349 22 V 0.264947 0.796308 23 V 0.268076 0.846572 24 V 0.300142 0.873543 25 V 0.308745 0.813912 26 V 0.333588 0.796261 27 V 0.343088 0.816566 28 V 0.344430 0.794512 29 V 0.367858 0.972218 30 V 0.376455 0.832840 31 V 0.377638 0.943308 32 V 0.379535 0.874228 33 V 0.431664 1.128857 34 V 0.480154 1.133093 35 V 0.512591 1.279804 36 V 0.512785 1.383322 37 V 0.736578 1.717403 38 V 0.769978 1.639223 39 V 0.784403 1.733293 40 V 0.785356 1.601209 41 V 0.799552 1.667190 42 V 0.855252 2.180345 43 V 0.909236 1.951587 44 V 0.935183 2.088219 45 V 0.983721 2.678726 46 V 0.984997 2.325302 47 V 0.993744 2.192986 48 V 1.018709 2.828255 49 V 1.103570 2.593681 50 V 1.125830 2.678676 51 V 1.152695 2.741250 52 V 1.185476 2.703027 53 V 1.190199 2.761338 54 V 1.194626 2.719377 55 V 1.208717 2.561943 56 V 1.228795 2.557690 57 V 1.237512 2.542362 58 V 1.241862 2.753239 59 V 1.259990 2.620047 60 V 1.264961 2.494947 61 V 1.277537 2.496810 62 V 1.288970 2.580700 63 V 1.318468 2.356719 64 V 1.587611 2.314074 65 V 1.633358 2.440713 66 V 1.755430 2.565713 67 V 1.793454 2.445540 68 V 1.802707 2.647121 69 V 1.908978 2.779839 70 V 1.922132 2.632557 71 V 2.074135 2.924818 72 V 2.103527 2.874275 73 V 2.265485 3.147812 74 V 2.283805 3.322176 75 V 2.294932 3.213682 76 V 2.341692 3.223729 77 V 2.350168 3.253558 78 V 2.380275 3.400804 79 V 2.429916 3.377055 80 V 2.474575 3.351273 81 V 2.549547 3.475962 82 V 2.580804 3.554382 83 V 2.642710 3.602649 84 V 2.680033 3.642827 85 V 2.687969 3.682459 86 V 2.759984 3.670807 87 V 2.825964 3.750179 88 V 2.845443 3.867080 89 V 2.971625 4.194003 90 V 2.989865 4.182745 91 V 3.157299 4.269612 92 V 3.252043 4.432162 93 V 4.600983 10.178256 94 V 4.670498 10.264509 95 V 4.772670 10.265515 96 V 4.872787 10.327810 97 V 5.036831 10.390559 Total kinetic energy from orbitals= 1.956037403829D+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: Pentane conj. base Storage needed: 29108 in NPA, 38198 in NBO ( 33552992 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -11.04446 2 C 1 S Val( 2S) 1.09252 -0.24619 3 C 1 S Ryd( 3S) 0.00041 1.51871 4 C 1 S Ryd( 4S) 0.00001 4.69142 5 C 1 px Val( 2p) 1.20816 -0.03119 6 C 1 px Ryd( 3p) 0.00086 0.86733 7 C 1 py Val( 2p) 1.17604 -0.02493 8 C 1 py Ryd( 3p) 0.00175 0.86844 9 C 1 pz Val( 2p) 1.13177 -0.01674 10 C 1 pz Ryd( 3p) 0.00169 0.85360 11 C 1 dxy Ryd( 3d) 0.00224 2.55431 12 C 1 dxz Ryd( 3d) 0.00015 2.14239 13 C 1 dyz Ryd( 3d) 0.00179 2.57992 14 C 1 dx2y2 Ryd( 3d) 0.00039 2.22132 15 C 1 dz2 Ryd( 3d) 0.00168 2.49911 16 C 2 S Cor( 1S) 1.99936 -11.02255 17 C 2 S Val( 2S) 1.02982 -0.19303 18 C 2 S Ryd( 3S) 0.00175 1.63323 19 C 2 S Ryd( 4S) 0.00002 4.77153 20 C 2 px Val( 2p) 1.16679 0.00754 21 C 2 px Ryd( 3p) 0.00244 1.03449 22 C 2 py Val( 2p) 1.13281 0.00667 23 C 2 py Ryd( 3p) 0.00147 0.91834 24 C 2 pz Val( 2p) 1.06557 0.01166 25 C 2 pz Ryd( 3p) 0.00261 0.96896 26 C 2 dxy Ryd( 3d) 0.00288 2.58437 27 C 2 dxz Ryd( 3d) 0.00050 2.22361 28 C 2 dyz Ryd( 3d) 0.00144 2.68382 29 C 2 dx2y2 Ryd( 3d) 0.00027 2.28186 30 C 2 dz2 Ryd( 3d) 0.00189 2.57942 31 C 3 S Cor( 1S) 1.99936 -10.93640 32 C 3 S Val( 2S) 1.14240 -0.17252 33 C 3 S Ryd( 3S) 0.00175 1.64037 34 C 3 S Ryd( 4S) 0.00001 4.74883 35 C 3 px Val( 2p) 1.51946 -0.03034 36 C 3 px Ryd( 3p) 0.01008 1.08377 37 C 3 py Val( 2p) 1.17891 0.05097 38 C 3 py Ryd( 3p) 0.00716 0.96787 39 C 3 pz Val( 2p) 0.91216 0.12198 40 C 3 pz Ryd( 3p) 0.00695 1.09357 41 C 3 dxy Ryd( 3d) 0.00146 2.48622 42 C 3 dxz Ryd( 3d) 0.00040 2.33968 43 C 3 dyz Ryd( 3d) 0.00183 2.78982 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.39639 45 C 3 dz2 Ryd( 3d) 0.00082 2.60344 46 C 4 S Cor( 1S) 1.99936 -11.02255 47 C 4 S Val( 2S) 1.02982 -0.19303 48 C 4 S Ryd( 3S) 0.00175 1.63323 49 C 4 S Ryd( 4S) 0.00002 4.77153 50 C 4 px Val( 2p) 1.16679 0.00754 51 C 4 px Ryd( 3p) 0.00244 1.03449 52 C 4 py Val( 2p) 1.13281 0.00667 53 C 4 py Ryd( 3p) 0.00147 0.91834 54 C 4 pz Val( 2p) 1.06557 0.01166 55 C 4 pz Ryd( 3p) 0.00261 0.96896 56 C 4 dxy Ryd( 3d) 0.00288 2.58437 57 C 4 dxz Ryd( 3d) 0.00050 2.22361 58 C 4 dyz Ryd( 3d) 0.00144 2.68382 59 C 4 dx2y2 Ryd( 3d) 0.00027 2.28186 60 C 4 dz2 Ryd( 3d) 0.00189 2.57942 61 C 5 S Cor( 1S) 1.99947 -11.04446 62 C 5 S Val( 2S) 1.09252 -0.24619 63 C 5 S Ryd( 3S) 0.00041 1.51871 64 C 5 S Ryd( 4S) 0.00001 4.69142 65 C 5 px Val( 2p) 1.20816 -0.03119 66 C 5 px Ryd( 3p) 0.00086 0.86733 67 C 5 py Val( 2p) 1.17604 -0.02493 68 C 5 py Ryd( 3p) 0.00175 0.86844 69 C 5 pz Val( 2p) 1.13177 -0.01674 70 C 5 pz Ryd( 3p) 0.00169 0.85360 71 C 5 dxy Ryd( 3d) 0.00224 2.55431 72 C 5 dxz Ryd( 3d) 0.00015 2.14239 73 C 5 dyz Ryd( 3d) 0.00179 2.57992 74 C 5 dx2y2 Ryd( 3d) 0.00039 2.22132 75 C 5 dz2 Ryd( 3d) 0.00168 2.49911 76 H 6 S Val( 1S) 0.80780 0.17657 77 H 6 S Ryd( 2S) 0.00105 0.84558 78 H 7 S Val( 1S) 0.80569 0.17629 79 H 7 S Ryd( 2S) 0.00120 0.86288 80 H 8 S Val( 1S) 0.80283 0.18127 81 H 8 S Ryd( 2S) 0.00239 0.85828 82 H 9 S Val( 1S) 0.82972 0.17679 83 H 9 S Ryd( 2S) 0.00197 0.89422 84 H 10 S Val( 1S) 0.86819 0.14908 85 H 10 S Ryd( 2S) 0.00487 0.91375 86 H 11 S Val( 1S) 0.90588 0.15372 87 H 11 S Ryd( 2S) 0.00209 0.98435 88 H 12 S Val( 1S) 0.82972 0.17679 89 H 12 S Ryd( 2S) 0.00197 0.89422 90 H 13 S Val( 1S) 0.86819 0.14908 91 H 13 S Ryd( 2S) 0.00487 0.91375 92 H 14 S Val( 1S) 0.80780 0.17657 93 H 14 S Ryd( 2S) 0.00105 0.84558 94 H 15 S Val( 1S) 0.80283 0.18127 95 H 15 S Ryd( 2S) 0.00239 0.85828 96 H 16 S Val( 1S) 0.80569 0.17629 97 H 16 S Ryd( 2S) 0.00120 0.86288 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.61892 1.99947 4.60848 0.01097 6.61892 C 2 -0.40961 1.99936 4.39498 0.01527 6.40961 C 3 -0.78357 1.99936 4.75293 0.03128 6.78357 C 4 -0.40961 1.99936 4.39498 0.01527 6.40961 C 5 -0.61892 1.99947 4.60848 0.01097 6.61892 H 6 0.19115 0.00000 0.80780 0.00105 0.80885 H 7 0.19312 0.00000 0.80569 0.00120 0.80688 H 8 0.19478 0.00000 0.80283 0.00239 0.80522 H 9 0.16831 0.00000 0.82972 0.00197 0.83169 H 10 0.12694 0.00000 0.86819 0.00487 0.87306 H 11 0.09204 0.00000 0.90588 0.00209 0.90796 H 12 0.16831 0.00000 0.82972 0.00197 0.83169 H 13 0.12694 0.00000 0.86819 0.00487 0.87306 H 14 0.19115 0.00000 0.80780 0.00105 0.80885 H 15 0.19478 0.00000 0.80283 0.00239 0.80522 H 16 0.19312 0.00000 0.80569 0.00120 0.80688 ======================================================================= * Total * -1.00000 9.99703 31.89418 0.10879 42.00000 Natural Population -------------------------------------------------------- Core 9.99703 ( 99.9703% of 10) Valence 31.89418 ( 99.6693% of 32) Natural Minimal Basis 41.89121 ( 99.7410% of 42) Natural Rydberg Basis 0.10879 ( 0.2590% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.52)3d( 0.01) C 2 [core]2S( 1.03)2p( 3.37)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.14)2p( 3.61)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.03)2p( 3.37)3p( 0.01)3d( 0.01) C 5 [core]2S( 1.09)2p( 3.52)3d( 0.01) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.80) H 9 1S( 0.83) H 10 1S( 0.87) H 11 1S( 0.91) H 12 1S( 0.83) H 13 1S( 0.87) H 14 1S( 0.81) H 15 1S( 0.80) H 16 1S( 0.81) 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 41.17265 0.82735 5 16 0 0 2 1 0.05 2(2) 1.90 41.17265 0.82735 5 16 0 0 2 1 0.05 3(1) 1.80 41.71043 0.28957 5 15 0 1 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99703 ( 99.970% of 10) Valence Lewis 31.71340 ( 99.104% of 32) ================== ============================ Total Lewis 41.71043 ( 99.311% of 42) ----------------------------------------------------- Valence non-Lewis 0.22672 ( 0.540% of 42) Rydberg non-Lewis 0.06285 ( 0.150% of 42) ================== ============================ Total non-Lewis 0.28957 ( 0.689% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99247) BD ( 1) C 1 - C 2 ( 51.39%) 0.7168* C 1 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) 0.0002 0.5459 -0.0111 0.0017 0.0012 0.0010 0.4493 0.0113 -0.7064 -0.0022 -0.0001 -0.0006 -0.0243 -0.0072 0.0168 ( 48.61%) 0.6972* C 2 s( 25.82%)p 2.87( 74.05%)d 0.00( 0.13%) 0.0001 0.5079 -0.0161 -0.0004 -0.0002 0.0010 -0.4459 0.0006 0.7359 0.0150 -0.0009 -0.0004 -0.0259 -0.0062 0.0233 2. (1.99414) BD ( 1) C 1 - H 14 ( 59.67%) 0.7724* C 1 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 0.4868 0.0025 -0.0007 0.0474 -0.0010 0.5148 -0.0129 0.7030 0.0028 0.0021 0.0032 0.0300 -0.0097 0.0182 ( 40.33%) 0.6351* H 14 s(100.00%) 1.0000 0.0009 3. (1.99221) BD ( 1) C 1 - H 15 ( 60.00%) 0.7746* C 1 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0000 -0.4838 -0.0035 0.0004 0.7276 -0.0053 0.4803 0.0017 -0.0665 -0.0107 -0.0283 0.0046 0.0029 -0.0114 0.0181 ( 40.00%) 0.6325* H 15 s(100.00%) -1.0000 -0.0029 4. (1.99232) BD ( 1) C 1 - H 16 ( 59.82%) 0.7734* C 1 s( 23.09%)p 3.33( 76.78%)d 0.01( 0.13%) 0.0000 0.4805 0.0040 -0.0005 0.6831 -0.0047 -0.5482 -0.0014 0.0233 0.0125 -0.0304 0.0021 -0.0015 0.0065 -0.0184 ( 40.18%) 0.6339* H 16 s(100.00%) 1.0000 0.0014 5. (1.98305) BD ( 1) C 2 - C 3 ( 54.77%) 0.7401* C 2 s( 31.60%)p 2.16( 68.32%)d 0.00( 0.08%) -0.0003 -0.5620 0.0111 -0.0010 0.0543 0.0020 0.4739 0.0062 0.6750 0.0000 -0.0020 -0.0039 -0.0227 0.0086 -0.0122 ( 45.23%) 0.6725* C 3 s( 28.52%)p 2.50( 71.33%)d 0.01( 0.15%) -0.0002 -0.5337 0.0197 -0.0003 -0.0328 0.0141 -0.4614 -0.0165 -0.7049 -0.0452 -0.0089 -0.0134 -0.0309 0.0123 -0.0112 6. (1.98255) BD ( 1) C 2 - H 12 ( 58.74%) 0.7664* C 2 s( 21.00%)p 3.76( 78.86%)d 0.01( 0.15%) 0.0001 -0.4580 -0.0126 0.0003 0.6769 -0.0095 -0.5737 -0.0005 -0.0324 0.0015 0.0331 0.0053 -0.0033 -0.0040 0.0184 ( 41.26%) 0.6424* H 12 s(100.00%) -1.0000 -0.0032 7. (1.98728) BD ( 1) C 2 - H 13 ( 57.67%) 0.7594* C 2 s( 21.65%)p 3.61( 78.20%)d 0.01( 0.15%) -0.0001 0.4651 0.0142 -0.0006 0.7324 -0.0132 0.4950 -0.0017 -0.0196 -0.0024 0.0315 0.0049 0.0025 0.0093 -0.0195 ( 42.33%) 0.6506* H 13 s(100.00%) 0.9999 0.0113 8. (1.98305) BD ( 1) C 3 - C 4 ( 45.23%) 0.6725* C 3 s( 28.52%)p 2.50( 71.33%)d 0.01( 0.15%) 0.0002 0.5337 -0.0197 0.0003 0.0328 -0.0141 0.4614 0.0165 -0.7049 -0.0452 0.0089 -0.0134 -0.0309 -0.0123 0.0112 ( 54.77%) 0.7401* C 4 s( 31.60%)p 2.16( 68.32%)d 0.00( 0.08%) 0.0003 0.5620 -0.0111 0.0010 -0.0543 -0.0020 -0.4739 -0.0062 0.6750 0.0000 0.0020 -0.0039 -0.0227 -0.0086 0.0122 9. (1.97632) BD ( 1) C 3 - H 11 ( 54.50%) 0.7382* C 3 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) -0.0003 0.4676 0.0052 -0.0022 0.6604 0.0043 -0.5842 -0.0471 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0218 -0.0186 ( 45.50%) 0.6745* H 11 s(100.00%) 1.0000 0.0026 10. (1.99247) BD ( 1) C 4 - C 5 ( 48.61%) 0.6972* C 4 s( 25.82%)p 2.87( 74.05%)d 0.00( 0.13%) 0.0001 0.5079 -0.0161 -0.0004 -0.0002 0.0010 -0.4459 0.0006 -0.7359 -0.0150 -0.0009 0.0004 0.0259 -0.0062 0.0233 ( 51.39%) 0.7168* C 5 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) 0.0002 0.5459 -0.0111 0.0017 0.0012 0.0010 0.4493 0.0113 0.7064 0.0022 -0.0001 0.0006 0.0243 -0.0072 0.0168 11. (1.98255) BD ( 1) C 4 - H 9 ( 58.74%) 0.7664* C 4 s( 21.00%)p 3.76( 78.86%)d 0.01( 0.15%) 0.0001 -0.4580 -0.0126 0.0003 0.6769 -0.0095 -0.5737 -0.0005 0.0324 -0.0015 0.0331 -0.0053 0.0033 -0.0040 0.0184 ( 41.26%) 0.6424* H 9 s(100.00%) -1.0000 -0.0032 12. (1.98728) BD ( 1) C 4 - H 10 ( 57.67%) 0.7594* C 4 s( 21.65%)p 3.61( 78.20%)d 0.01( 0.15%) -0.0001 0.4651 0.0142 -0.0006 0.7324 -0.0132 0.4950 -0.0017 0.0196 0.0024 0.0315 -0.0049 -0.0025 0.0093 -0.0195 ( 42.33%) 0.6506* H 10 s(100.00%) 0.9999 0.0113 13. (1.99414) BD ( 1) C 5 - H 6 ( 59.67%) 0.7724* C 5 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 0.4868 0.0025 -0.0007 0.0474 -0.0010 0.5148 -0.0129 -0.7030 -0.0028 0.0021 -0.0032 -0.0300 -0.0097 0.0182 ( 40.33%) 0.6351* H 6 s(100.00%) 1.0000 0.0009 14. (1.99232) BD ( 1) C 5 - H 7 ( 59.82%) 0.7734* C 5 s( 23.09%)p 3.33( 76.78%)d 0.01( 0.13%) 0.0000 0.4805 0.0040 -0.0005 0.6831 -0.0047 -0.5482 -0.0014 -0.0233 -0.0125 -0.0304 -0.0021 0.0015 0.0065 -0.0184 ( 40.18%) 0.6339* H 7 s(100.00%) 1.0000 0.0014 15. (1.99221) BD ( 1) C 5 - H 8 ( 60.00%) 0.7746* C 5 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0000 -0.4838 -0.0035 0.0004 0.7276 -0.0053 0.4803 0.0017 0.0665 0.0107 -0.0283 -0.0046 -0.0029 -0.0114 0.0181 ( 40.00%) 0.6325* H 8 s(100.00%) -1.0000 -0.0029 16. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99936) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 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 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99947) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.88903) LP ( 1) C 3 s( 21.15%)p 3.73( 78.83%)d 0.00( 0.02%) 0.0001 0.4595 0.0178 0.0010 -0.7458 0.0529 -0.4774 0.0364 0.0000 0.0000 -0.0127 0.0000 0.0000 -0.0032 0.0074 22. (0.00287) RY*( 1) C 1 s( 0.64%)p99.99( 90.39%)d14.09( 8.98%) 0.0000 -0.0063 0.0792 0.0077 0.0003 -0.0110 0.0175 0.6829 0.0130 0.6610 0.0060 -0.0091 -0.1375 -0.0549 -0.2602 23. (0.00111) RY*( 2) C 1 s( 0.16%)p99.99( 73.24%)d99.99( 26.60%) 0.0000 0.0001 0.0394 0.0066 0.0246 0.8541 0.0001 0.0297 0.0027 -0.0375 0.4031 -0.3165 -0.0449 0.0359 -0.0045 24. (0.00032) RY*( 3) C 1 s( 33.43%)p 1.83( 61.16%)d 0.16( 5.41%) 0.0000 -0.0066 0.5781 0.0062 0.0036 -0.0326 0.0056 -0.5368 -0.0232 0.5673 0.1253 0.0087 0.1422 0.0410 0.1280 25. (0.00020) RY*( 4) C 1 s( 56.10%)p 0.39( 21.74%)d 0.40( 22.17%) 0.0000 0.0053 0.7349 0.1443 -0.0119 0.1061 0.0003 0.2544 0.0121 -0.3756 -0.3141 0.0900 -0.3225 -0.0231 0.1021 26. (0.00008) RY*( 5) C 1 s( 3.80%)p 6.59( 25.03%)d18.72( 71.17%) 27. (0.00000) RY*( 6) C 1 s( 98.45%)p 0.01( 1.12%)d 0.00( 0.43%) 28. (0.00000) RY*( 7) C 1 s( 0.36%)p21.25( 7.60%)d99.99( 92.04%) 29. (0.00000) RY*( 8) C 1 s( 0.56%)p16.30( 9.18%)d99.99( 90.25%) 30. (0.00000) RY*( 9) C 1 s( 0.01%)p80.14( 1.13%)d99.99( 98.85%) 31. (0.00000) RY*(10) C 1 s( 6.49%)p 1.53( 9.91%)d12.89( 83.61%) 32. (0.00353) RY*( 1) C 2 s( 22.62%)p 2.71( 61.40%)d 0.71( 15.98%) 0.0000 -0.0051 0.4753 0.0159 -0.0173 -0.2351 -0.0126 -0.2440 0.0050 0.7062 0.2536 0.1460 0.1640 -0.0434 -0.2130 33. (0.00246) RY*( 2) C 2 s( 0.28%)p99.99( 91.46%)d29.37( 8.26%) 0.0000 0.0005 0.0514 -0.0129 0.0250 0.8955 -0.0021 0.1029 -0.0030 0.3186 -0.2405 0.0877 0.0873 -0.0384 -0.0892 34. (0.00163) RY*( 3) C 2 s( 0.59%)p99.99( 68.96%)d51.47( 30.45%) 0.0000 -0.0017 -0.0194 0.0744 0.0209 0.0268 -0.0042 -0.8270 -0.0008 -0.0673 -0.4353 -0.2825 -0.1166 -0.0611 -0.1336 35. (0.00091) RY*( 4) C 2 s( 16.91%)p 2.45( 41.36%)d 2.47( 41.74%) 0.0000 0.0038 0.4078 -0.0524 -0.0160 0.2088 -0.0282 -0.1781 0.0137 -0.5805 0.3122 0.3735 -0.0216 -0.0410 -0.4223 36. (0.00024) RY*( 5) C 2 s( 1.18%)p 9.38( 11.06%)d74.42( 87.76%) 0.0000 -0.0024 -0.0375 0.1019 -0.0064 0.0826 0.0271 -0.3162 -0.0126 0.0541 0.0874 0.5991 -0.2815 0.1187 0.6463 37. (0.00014) RY*( 6) C 2 s( 57.89%)p 0.16( 9.13%)d 0.57( 32.97%) 0.0000 0.0035 0.7497 0.1300 0.0188 -0.0869 -0.0139 0.2545 -0.0054 -0.1357 -0.4541 -0.1357 -0.1292 0.0748 0.2878 38. (0.00007) RY*( 7) C 2 s( 0.24%)p17.75( 4.34%)d99.99( 95.42%) 39. (0.00002) RY*( 8) C 2 s( 3.98%)p 3.01( 11.97%)d21.13( 84.05%) 40. (0.00000) RY*( 9) C 2 s( 0.10%)p 2.48( 0.24%)d99.99( 99.66%) 41. (0.00000) RY*(10) C 2 s( 96.14%)p 0.01( 0.64%)d 0.03( 3.22%) 42. (0.00485) RY*( 1) C 3 s( 2.01%)p47.57( 95.78%)d 1.10( 2.21%) 0.0000 -0.0112 0.1410 -0.0111 0.0543 0.9344 0.0308 0.2842 0.0000 0.0000 0.1477 0.0000 0.0000 -0.0042 -0.0162 43. (0.00328) RY*( 2) C 3 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0580 0.9907 0.0000 -0.0091 -0.1224 0.0000 0.0000 44. (0.00185) RY*( 3) C 3 s( 15.05%)p 5.20( 78.28%)d 0.44( 6.68%) 0.0000 -0.0026 0.3878 0.0059 0.0369 -0.3010 -0.0161 0.8310 0.0000 0.0000 -0.1021 0.0000 0.0000 -0.0619 -0.2292 45. (0.00016) RY*( 4) C 3 s( 52.42%)p 0.41( 21.26%)d 0.50( 26.32%) 0.0000 0.0133 0.7161 -0.1058 -0.0274 0.0601 0.0534 -0.4532 0.0000 0.0000 -0.2450 0.0000 0.0000 0.1006 -0.4394 46. (0.00009) RY*( 5) C 3 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 47. (0.00007) RY*( 6) C 3 s( 32.40%)p 0.05( 1.69%)d 2.03( 65.91%) 48. (0.00006) RY*( 7) C 3 s( 0.00%)p 1.00( 1.09%)d90.86( 98.91%) 49. (0.00001) RY*( 8) C 3 s( 0.04%)p50.91( 1.98%)d99.99( 97.98%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 1.05%)d94.09( 98.95%) 51. (0.00000) RY*(10) C 3 s( 98.03%)p 0.00( 0.28%)d 0.02( 1.69%) 52. (0.00353) RY*( 1) C 4 s( 22.62%)p 2.71( 61.40%)d 0.71( 15.98%) 0.0000 -0.0051 0.4753 0.0159 -0.0173 -0.2351 -0.0126 -0.2440 -0.0050 -0.7062 0.2536 -0.1460 -0.1640 -0.0434 -0.2130 53. (0.00246) RY*( 2) C 4 s( 0.28%)p99.99( 91.46%)d29.37( 8.26%) 0.0000 0.0005 0.0514 -0.0129 0.0250 0.8955 -0.0021 0.1029 0.0030 -0.3186 -0.2405 -0.0877 -0.0873 -0.0384 -0.0892 54. (0.00163) RY*( 3) C 4 s( 0.59%)p99.99( 68.96%)d51.47( 30.45%) 0.0000 -0.0017 -0.0194 0.0744 0.0209 0.0268 -0.0042 -0.8270 0.0008 0.0673 -0.4353 0.2825 0.1166 -0.0611 -0.1336 55. (0.00091) RY*( 4) C 4 s( 16.91%)p 2.45( 41.36%)d 2.47( 41.74%) 0.0000 0.0038 0.4078 -0.0524 -0.0160 0.2088 -0.0282 -0.1781 -0.0137 0.5805 0.3122 -0.3735 0.0216 -0.0410 -0.4223 56. (0.00024) RY*( 5) C 4 s( 1.18%)p 9.38( 11.06%)d74.42( 87.76%) 0.0000 -0.0024 -0.0375 0.1019 -0.0064 0.0826 0.0271 -0.3162 0.0126 -0.0541 0.0874 -0.5991 0.2815 0.1187 0.6463 57. (0.00014) RY*( 6) C 4 s( 57.89%)p 0.16( 9.13%)d 0.57( 32.97%) 0.0000 0.0035 0.7497 0.1300 0.0188 -0.0869 -0.0139 0.2545 0.0054 0.1357 -0.4541 0.1357 0.1292 0.0748 0.2878 58. (0.00007) RY*( 7) C 4 s( 0.24%)p17.75( 4.34%)d99.99( 95.42%) 59. (0.00002) RY*( 8) C 4 s( 3.98%)p 3.01( 11.97%)d21.13( 84.05%) 60. (0.00000) RY*( 9) C 4 s( 0.10%)p 2.48( 0.24%)d99.99( 99.66%) 61. (0.00000) RY*(10) C 4 s( 96.14%)p 0.01( 0.64%)d 0.03( 3.22%) 62. (0.00287) RY*( 1) C 5 s( 0.64%)p99.99( 90.39%)d14.09( 8.98%) 0.0000 -0.0063 0.0792 0.0077 0.0003 -0.0110 0.0175 0.6829 -0.0130 -0.6610 0.0060 0.0091 0.1375 -0.0549 -0.2602 63. (0.00111) RY*( 2) C 5 s( 0.16%)p99.99( 73.24%)d99.99( 26.60%) 0.0000 0.0001 0.0394 0.0066 0.0246 0.8541 0.0001 0.0297 -0.0027 0.0375 0.4031 0.3165 0.0449 0.0359 -0.0045 64. (0.00032) RY*( 3) C 5 s( 33.43%)p 1.83( 61.16%)d 0.16( 5.41%) 0.0000 -0.0066 0.5781 0.0062 0.0036 -0.0326 0.0056 -0.5368 0.0232 -0.5673 0.1253 -0.0087 -0.1422 0.0410 0.1280 65. (0.00020) RY*( 4) C 5 s( 56.10%)p 0.39( 21.74%)d 0.40( 22.17%) 0.0000 0.0053 0.7349 0.1443 -0.0119 0.1061 0.0003 0.2544 -0.0121 0.3756 -0.3141 -0.0900 0.3225 -0.0231 0.1021 66. (0.00008) RY*( 5) C 5 s( 3.80%)p 6.59( 25.03%)d18.72( 71.17%) 67. (0.00000) RY*( 6) C 5 s( 98.45%)p 0.01( 1.12%)d 0.00( 0.43%) 68. (0.00000) RY*( 7) C 5 s( 0.36%)p21.25( 7.60%)d99.99( 92.04%) 69. (0.00000) RY*( 8) C 5 s( 0.56%)p16.30( 9.18%)d99.99( 90.25%) 70. (0.00000) RY*( 9) C 5 s( 0.01%)p80.14( 1.13%)d99.99( 98.85%) 71. (0.00000) RY*(10) C 5 s( 6.49%)p 1.53( 9.91%)d12.89( 83.61%) 72. (0.00105) RY*( 1) H 6 s(100.00%) -0.0009 1.0000 73. (0.00120) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 74. (0.00240) RY*( 1) H 8 s(100.00%) -0.0029 1.0000 75. (0.00197) RY*( 1) H 9 s(100.00%) -0.0032 1.0000 76. (0.00498) RY*( 1) H 10 s(100.00%) -0.0113 0.9999 77. (0.00210) RY*( 1) H 11 s(100.00%) -0.0026 1.0000 78. (0.00197) RY*( 1) H 12 s(100.00%) -0.0032 1.0000 79. (0.00498) RY*( 1) H 13 s(100.00%) -0.0113 0.9999 80. (0.00105) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 81. (0.00240) RY*( 1) H 15 s(100.00%) -0.0029 1.0000 82. (0.00120) RY*( 1) H 16 s(100.00%) -0.0014 1.0000 83. (0.00900) BD*( 1) C 1 - C 2 ( 48.61%) 0.6972* C 1 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) -0.0002 -0.5459 0.0111 -0.0017 -0.0012 -0.0010 -0.4493 -0.0113 0.7064 0.0022 0.0001 0.0006 0.0243 0.0072 -0.0168 ( 51.39%) -0.7168* C 2 s( 25.82%)p 2.87( 74.05%)d 0.00( 0.13%) -0.0001 -0.5079 0.0161 0.0004 0.0002 -0.0010 0.4459 -0.0006 -0.7359 -0.0150 0.0009 0.0004 0.0259 0.0062 -0.0233 84. (0.00587) BD*( 1) C 1 - H 14 ( 40.33%) 0.6351* C 1 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 -0.4868 -0.0025 0.0007 -0.0474 0.0010 -0.5148 0.0129 -0.7030 -0.0028 -0.0021 -0.0032 -0.0300 0.0097 -0.0182 ( 59.67%) -0.7724* H 14 s(100.00%) -1.0000 -0.0009 85. (0.00989) BD*( 1) C 1 - H 15 ( 40.00%) 0.6325* C 1 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0000 0.4838 0.0035 -0.0004 -0.7276 0.0053 -0.4803 -0.0017 0.0665 0.0107 0.0283 -0.0046 -0.0029 0.0114 -0.0181 ( 60.00%) -0.7746* H 15 s(100.00%) 1.0000 0.0029 86. (0.00852) BD*( 1) C 1 - H 16 ( 40.18%) 0.6339* C 1 s( 23.09%)p 3.33( 76.78%)d 0.01( 0.13%) 0.0000 -0.4805 -0.0040 0.0005 -0.6831 0.0047 0.5482 0.0014 -0.0233 -0.0125 0.0304 -0.0021 0.0015 -0.0065 0.0184 ( 59.82%) -0.7734* H 16 s(100.00%) -1.0000 -0.0014 87. (0.00776) BD*( 1) C 2 - C 3 ( 45.23%) 0.6725* C 2 s( 31.60%)p 2.16( 68.32%)d 0.00( 0.08%) 0.0003 0.5620 -0.0111 0.0010 -0.0543 -0.0020 -0.4739 -0.0062 -0.6750 0.0000 0.0020 0.0039 0.0227 -0.0086 0.0122 ( 54.77%) -0.7401* C 3 s( 28.52%)p 2.50( 71.33%)d 0.01( 0.15%) 0.0002 0.5337 -0.0197 0.0003 0.0328 -0.0141 0.4614 0.0165 0.7049 0.0452 0.0089 0.0134 0.0309 -0.0123 0.0112 88. (0.01980) BD*( 1) C 2 - H 12 ( 41.26%) 0.6424* C 2 s( 21.00%)p 3.76( 78.86%)d 0.01( 0.15%) -0.0001 0.4580 0.0126 -0.0003 -0.6769 0.0095 0.5737 0.0005 0.0324 -0.0015 -0.0331 -0.0053 0.0033 0.0040 -0.0184 ( 58.74%) -0.7664* H 12 s(100.00%) 1.0000 0.0032 89. (0.04644) BD*( 1) C 2 - H 13 ( 42.33%) 0.6506* C 2 s( 21.65%)p 3.61( 78.20%)d 0.01( 0.15%) 0.0001 -0.4651 -0.0142 0.0006 -0.7324 0.0132 -0.4950 0.0017 0.0196 0.0024 -0.0315 -0.0049 -0.0025 -0.0093 0.0195 ( 57.67%) -0.7594* H 13 s(100.00%) -0.9999 -0.0113 90. (0.00776) BD*( 1) C 3 - C 4 ( 54.77%) 0.7401* C 3 s( 28.52%)p 2.50( 71.33%)d 0.01( 0.15%) 0.0002 0.5337 -0.0197 0.0003 0.0328 -0.0141 0.4614 0.0165 -0.7049 -0.0452 0.0089 -0.0134 -0.0309 -0.0123 0.0112 ( 45.23%) -0.6725* C 4 s( 31.60%)p 2.16( 68.32%)d 0.00( 0.08%) 0.0003 0.5620 -0.0111 0.0010 -0.0543 -0.0020 -0.4739 -0.0062 0.6750 0.0000 0.0020 -0.0039 -0.0227 -0.0086 0.0122 91. (0.01217) BD*( 1) C 3 - H 11 ( 45.50%) 0.6745* C 3 s( 21.87%)p 3.57( 77.97%)d 0.01( 0.17%) 0.0003 -0.4676 -0.0052 0.0022 -0.6604 -0.0043 0.5842 0.0471 0.0000 0.0000 0.0292 0.0000 0.0000 -0.0218 0.0186 ( 54.50%) -0.7382* H 11 s(100.00%) -1.0000 -0.0026 92. (0.00900) BD*( 1) C 4 - C 5 ( 51.39%) 0.7168* C 4 s( 25.82%)p 2.87( 74.05%)d 0.00( 0.13%) 0.0001 0.5079 -0.0161 -0.0004 -0.0002 0.0010 -0.4459 0.0006 -0.7359 -0.0150 -0.0009 0.0004 0.0259 -0.0062 0.0233 ( 48.61%) -0.6972* C 5 s( 29.81%)p 2.35( 70.10%)d 0.00( 0.09%) 0.0002 0.5459 -0.0111 0.0017 0.0012 0.0010 0.4493 0.0113 0.7064 0.0022 -0.0001 0.0006 0.0243 -0.0072 0.0168 93. (0.01980) BD*( 1) C 4 - H 9 ( 41.26%) 0.6424* C 4 s( 21.00%)p 3.76( 78.86%)d 0.01( 0.15%) -0.0001 0.4580 0.0126 -0.0003 -0.6769 0.0095 0.5737 0.0005 -0.0324 0.0015 -0.0331 0.0053 -0.0033 0.0040 -0.0184 ( 58.74%) -0.7664* H 9 s(100.00%) 1.0000 0.0032 94. (0.04644) BD*( 1) C 4 - H 10 ( 42.33%) 0.6506* C 4 s( 21.65%)p 3.61( 78.20%)d 0.01( 0.15%) 0.0001 -0.4651 -0.0142 0.0006 -0.7324 0.0132 -0.4950 0.0017 -0.0196 -0.0024 -0.0315 0.0049 0.0025 -0.0093 0.0195 ( 57.67%) -0.7594* H 10 s(100.00%) -0.9999 -0.0113 95. (0.00587) BD*( 1) C 5 - H 6 ( 40.33%) 0.6351* C 5 s( 23.70%)p 3.21( 76.17%)d 0.01( 0.13%) 0.0000 -0.4868 -0.0025 0.0007 -0.0474 0.0010 -0.5148 0.0129 0.7030 0.0028 -0.0021 0.0032 0.0300 0.0097 -0.0182 ( 59.67%) -0.7724* H 6 s(100.00%) -1.0000 -0.0009 96. (0.00852) BD*( 1) C 5 - H 7 ( 40.18%) 0.6339* C 5 s( 23.09%)p 3.33( 76.78%)d 0.01( 0.13%) 0.0000 -0.4805 -0.0040 0.0005 -0.6831 0.0047 0.5482 0.0014 0.0233 0.0125 0.0304 0.0021 -0.0015 -0.0065 0.0184 ( 59.82%) -0.7734* H 7 s(100.00%) -1.0000 -0.0014 97. (0.00989) BD*( 1) C 5 - H 8 ( 40.00%) 0.6325* C 5 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0000 0.4838 0.0035 -0.0004 -0.7276 0.0053 -0.4803 -0.0017 -0.0665 -0.0107 0.0283 0.0046 0.0029 0.0114 -0.0181 ( 60.00%) -0.7746* H 8 s(100.00%) 1.0000 0.0029 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 2 148.8 90.0 147.0 89.7 1.8 -- -- -- 3. BD ( 1) C 1 - H 15 86.2 213.7 84.9 213.7 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 144.3 260.9 144.4 263.3 1.4 32.5 87.8 5.0 7. BD ( 1) C 2 - H 13 89.0 35.7 91.4 34.4 2.8 -- -- -- 8. BD ( 1) C 3 - C 4 144.3 80.9 147.5 87.8 5.0 35.6 263.3 1.4 9. BD ( 1) C 3 - H 11 90.0 323.3 90.0 316.5 6.8 -- -- -- 10. BD ( 1) C 4 - C 5 148.8 270.0 -- -- -- 33.0 89.7 1.8 12. BD ( 1) C 4 - H 10 91.0 35.7 88.6 34.4 2.8 -- -- -- 15. BD ( 1) C 5 - H 8 93.8 213.7 95.1 213.7 1.3 -- -- -- 21. LP ( 1) C 3 -- -- 90.0 212.5 -- -- -- -- 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 / 44. RY*( 3) C 3 0.73 1.96 0.034 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 14 0.63 1.47 0.027 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 1 - H 15 0.69 1.47 0.028 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 1 - H 16 0.69 1.47 0.028 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 2 - C 3 1.27 1.50 0.039 1. BD ( 1) C 1 - C 2 / 90. BD*( 1) C 3 - C 4 1.86 1.50 0.047 2. BD ( 1) C 1 - H 14 / 34. RY*( 3) C 2 0.51 2.07 0.029 2. BD ( 1) C 1 - H 14 / 87. BD*( 1) C 2 - C 3 2.88 1.40 0.057 3. BD ( 1) C 1 - H 15 / 33. RY*( 2) C 2 1.20 1.84 0.042 3. BD ( 1) C 1 - H 15 / 89. BD*( 1) C 2 - H 13 3.45 1.33 0.061 4. BD ( 1) C 1 - H 16 / 88. BD*( 1) C 2 - H 12 3.54 1.36 0.062 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.62 1.82 0.049 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 1.35 2.13 0.048 5. BD ( 1) C 2 - C 3 / 83. BD*( 1) C 1 - C 2 1.14 1.40 0.036 5. BD ( 1) C 2 - C 3 / 84. BD*( 1) C 1 - H 14 2.54 1.44 0.054 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 2 - H 12 0.99 1.43 0.034 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 2 - H 13 0.80 1.40 0.030 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 4 - C 5 3.48 1.40 0.062 6. BD ( 1) C 2 - H 12 / 23. RY*( 2) C 1 0.61 1.92 0.031 6. BD ( 1) C 2 - H 12 / 42. RY*( 1) C 3 0.82 1.65 0.033 6. BD ( 1) C 2 - H 12 / 86. BD*( 1) C 1 - H 16 4.29 1.33 0.067 6. BD ( 1) C 2 - H 12 / 87. BD*( 1) C 2 - C 3 0.64 1.36 0.026 6. BD ( 1) C 2 - H 12 / 91. BD*( 1) C 3 - H 11 3.61 1.34 0.062 7. BD ( 1) C 2 - H 13 / 23. RY*( 2) C 1 0.62 1.91 0.031 7. BD ( 1) C 2 - H 13 / 42. RY*( 1) C 3 1.20 1.64 0.040 7. BD ( 1) C 2 - H 13 / 85. BD*( 1) C 1 - H 15 4.39 1.33 0.068 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 1.35 2.13 0.048 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 1.62 1.82 0.049 8. BD ( 1) C 3 - C 4 / 83. BD*( 1) C 1 - C 2 3.48 1.40 0.062 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 4 - C 5 1.14 1.40 0.036 8. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 4 - H 9 0.99 1.43 0.034 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 4 - H 10 0.80 1.40 0.030 8. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 5 - H 6 2.54 1.44 0.054 9. BD ( 1) C 3 - H 11 / 33. RY*( 2) C 2 1.06 1.74 0.039 9. BD ( 1) C 3 - H 11 / 53. RY*( 2) C 4 1.06 1.74 0.039 9. BD ( 1) C 3 - H 11 / 88. BD*( 1) C 2 - H 12 5.53 1.27 0.075 9. BD ( 1) C 3 - H 11 / 93. BD*( 1) C 4 - H 9 5.53 1.27 0.075 10. BD ( 1) C 4 - C 5 / 44. RY*( 3) C 3 0.73 1.96 0.034 10. BD ( 1) C 4 - C 5 / 87. BD*( 1) C 2 - C 3 1.86 1.50 0.047 10. BD ( 1) C 4 - C 5 / 90. BD*( 1) C 3 - C 4 1.27 1.50 0.039 10. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 5 - H 6 0.63 1.47 0.027 10. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 5 - H 7 0.69 1.47 0.028 10. BD ( 1) C 4 - C 5 / 97. BD*( 1) C 5 - H 8 0.69 1.47 0.028 11. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 0.82 1.65 0.033 11. BD ( 1) C 4 - H 9 / 63. RY*( 2) C 5 0.61 1.92 0.031 11. BD ( 1) C 4 - H 9 / 90. BD*( 1) C 3 - C 4 0.64 1.36 0.026 11. BD ( 1) C 4 - H 9 / 91. BD*( 1) C 3 - H 11 3.61 1.34 0.062 11. BD ( 1) C 4 - H 9 / 96. BD*( 1) C 5 - H 7 4.29 1.33 0.067 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.20 1.64 0.040 12. BD ( 1) C 4 - H 10 / 63. RY*( 2) C 5 0.62 1.91 0.031 12. BD ( 1) C 4 - H 10 / 97. BD*( 1) C 5 - H 8 4.39 1.33 0.068 13. BD ( 1) C 5 - H 6 / 54. RY*( 3) C 4 0.51 2.07 0.029 13. BD ( 1) C 5 - H 6 / 90. BD*( 1) C 3 - C 4 2.88 1.40 0.057 14. BD ( 1) C 5 - H 7 / 93. BD*( 1) C 4 - H 9 3.54 1.36 0.062 15. BD ( 1) C 5 - H 8 / 53. RY*( 2) C 4 1.20 1.84 0.042 15. BD ( 1) C 5 - H 8 / 94. BD*( 1) C 4 - H 10 3.45 1.33 0.061 16. CR ( 1) C 1 / 35. RY*( 4) C 2 0.66 12.70 0.082 17. CR ( 1) C 2 / 24. RY*( 3) C 1 1.20 12.14 0.108 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.97 12.13 0.097 19. CR ( 1) C 4 / 43. RY*( 2) C 3 0.97 12.13 0.097 19. CR ( 1) C 4 / 64. RY*( 3) C 5 1.20 12.14 0.108 20. CR ( 1) C 5 / 55. RY*( 4) C 4 0.66 12.70 0.082 21. LP ( 1) C 3 / 32. RY*( 1) C 2 1.34 1.65 0.043 21. LP ( 1) C 3 / 52. RY*( 1) C 4 1.34 1.65 0.043 21. LP ( 1) C 3 / 83. BD*( 1) C 1 - C 2 0.68 0.92 0.023 21. LP ( 1) C 3 / 88. BD*( 1) C 2 - H 12 1.77 0.95 0.037 21. LP ( 1) C 3 / 89. BD*( 1) C 2 - H 13 16.57 0.92 0.112 21. LP ( 1) C 3 / 92. BD*( 1) C 4 - C 5 0.68 0.92 0.023 21. LP ( 1) C 3 / 93. BD*( 1) C 4 - H 9 1.77 0.95 0.037 21. LP ( 1) C 3 / 94. BD*( 1) C 4 - H 10 16.57 0.92 0.112 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11) 1. BD ( 1) C 1 - C 2 1.99247 -0.73959 90(v),87(g),44(v),85(g) 86(g),84(g) 2. BD ( 1) C 1 - H 14 1.99414 -0.64096 87(v),34(v) 3. BD ( 1) C 1 - H 15 1.99221 -0.63636 89(v),33(v) 4. BD ( 1) C 1 - H 16 1.99232 -0.63642 88(v) 5. BD ( 1) C 2 - C 3 1.98305 -0.70363 92(v),84(v),22(v),52(v) 83(g),88(g),89(g) 6. BD ( 1) C 2 - H 12 1.98255 -0.59862 86(v),91(v),42(v),87(g) 23(v) 7. BD ( 1) C 2 - H 13 1.98728 -0.59318 85(v),42(v),23(v) 8. BD ( 1) C 3 - C 4 1.98305 -0.70363 83(v),95(v),62(v),32(v) 92(g),93(g),94(g) 9. BD ( 1) C 3 - H 11 1.97632 -0.53932 88(v),93(v),33(v),53(v) 10. BD ( 1) C 4 - C 5 1.99247 -0.73959 87(v),90(g),44(v),97(g) 96(g),95(g) 11. BD ( 1) C 4 - H 9 1.98255 -0.59862 96(v),91(v),42(v),90(g) 63(v) 12. BD ( 1) C 4 - H 10 1.98728 -0.59318 97(v),42(v),63(v) 13. BD ( 1) C 5 - H 6 1.99414 -0.64096 90(v),54(v) 14. BD ( 1) C 5 - H 7 1.99232 -0.63642 93(v) 15. BD ( 1) C 5 - H 8 1.99221 -0.63636 94(v),53(v) 16. CR ( 1) C 1 1.99947 -11.04423 35(v) 17. CR ( 1) C 2 1.99936 -11.02233 24(v),43(v) 18. CR ( 1) C 3 1.99936 -10.93617 19. CR ( 1) C 4 1.99936 -11.02233 64(v),43(v) 20. CR ( 1) C 5 1.99947 -11.04423 55(v) 21. LP ( 1) C 3 1.88903 -0.22100 89(v),94(v),88(v),93(v) 32(v),52(v),83(v),92(v) 22. RY*( 1) C 1 0.00287 1.11888 23. RY*( 2) C 1 0.00111 1.32159 24. RY*( 3) C 1 0.00032 1.12256 25. RY*( 4) C 1 0.00020 1.67105 26. RY*( 5) C 1 0.00008 2.06907 27. RY*( 6) C 1 0.00000 4.55525 28. RY*( 7) C 1 0.00000 2.07863 29. RY*( 8) C 1 0.00000 2.36741 30. RY*( 9) C 1 0.00000 2.20757 31. RY*( 10) C 1 0.00000 2.26020 32. RY*( 1) C 2 0.00353 1.42941 33. RY*( 2) C 2 0.00246 1.20509 34. RY*( 3) C 2 0.00163 1.42830 35. RY*( 4) C 2 0.00091 1.65758 36. RY*( 5) C 2 0.00024 2.27212 37. RY*( 6) C 2 0.00014 1.94195 38. RY*( 7) C 2 0.00007 2.54720 39. RY*( 8) C 2 0.00002 2.21127 40. RY*( 9) C 2 0.00000 2.33887 41. RY*( 10) C 2 0.00000 4.62213 42. RY*( 1) C 3 0.00485 1.04782 43. RY*( 2) C 3 0.00328 1.10656 44. RY*( 3) C 3 0.00185 1.21548 45. RY*( 4) C 3 0.00016 1.72616 46. RY*( 5) C 3 0.00009 2.51471 47. RY*( 6) C 3 0.00007 2.41701 48. RY*( 7) C 3 0.00006 2.57589 49. RY*( 8) C 3 0.00001 2.42303 50. RY*( 9) C 3 0.00000 2.36230 51. RY*( 10) C 3 0.00000 4.71931 52. RY*( 1) C 4 0.00353 1.42941 53. RY*( 2) C 4 0.00246 1.20509 54. RY*( 3) C 4 0.00163 1.42830 55. RY*( 4) C 4 0.00091 1.65758 56. RY*( 5) C 4 0.00024 2.27212 57. RY*( 6) C 4 0.00014 1.94195 58. RY*( 7) C 4 0.00007 2.54720 59. RY*( 8) C 4 0.00002 2.21127 60. RY*( 9) C 4 0.00000 2.33887 61. RY*( 10) C 4 0.00000 4.62213 62. RY*( 1) C 5 0.00287 1.11888 63. RY*( 2) C 5 0.00111 1.32159 64. RY*( 3) C 5 0.00032 1.12256 65. RY*( 4) C 5 0.00020 1.67105 66. RY*( 5) C 5 0.00008 2.06907 67. RY*( 6) C 5 0.00000 4.55525 68. RY*( 7) C 5 0.00000 2.07863 69. RY*( 8) C 5 0.00000 2.36741 70. RY*( 9) C 5 0.00000 2.20757 71. RY*( 10) C 5 0.00000 2.26020 72. RY*( 1) H 6 0.00105 0.84499 73. RY*( 1) H 7 0.00120 0.86189 74. RY*( 1) H 8 0.00240 0.85631 75. RY*( 1) H 9 0.00197 0.89202 76. RY*( 1) H 10 0.00498 0.90634 77. RY*( 1) H 11 0.00210 0.98268 78. RY*( 1) H 12 0.00197 0.89202 79. RY*( 1) H 13 0.00498 0.90634 80. RY*( 1) H 14 0.00105 0.84499 81. RY*( 1) H 15 0.00240 0.85631 82. RY*( 1) H 16 0.00120 0.86189 83. BD*( 1) C 1 - C 2 0.00900 0.69843 84. BD*( 1) C 1 - H 14 0.00587 0.73361 85. BD*( 1) C 1 - H 15 0.00989 0.73339 86. BD*( 1) C 1 - H 16 0.00852 0.72778 87. BD*( 1) C 2 - C 3 0.00776 0.76265 88. BD*( 1) C 2 - H 12 0.01980 0.72853 89. BD*( 1) C 2 - H 13 0.04644 0.69542 90. BD*( 1) C 3 - C 4 0.00776 0.76265 91. BD*( 1) C 3 - H 11 0.01217 0.73820 92. BD*( 1) C 4 - C 5 0.00900 0.69843 93. BD*( 1) C 4 - H 9 0.01980 0.72853 94. BD*( 1) C 4 - H 10 0.04644 0.69542 95. BD*( 1) C 5 - H 6 0.00587 0.73361 96. BD*( 1) C 5 - H 7 0.00852 0.72778 97. BD*( 1) C 5 - H 8 0.00989 0.73339 ------------------------------- Total Lewis 41.71043 ( 99.3105%) Valence non-Lewis 0.22672 ( 0.5398%) Rydberg non-Lewis 0.06285 ( 0.1496%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H11(1-)\ZDANOVSKAIA\21-Mar- 2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solven t=Water) Geom=Connectivity\\Pentane conj. base\\-1,1\C\C,1,1.53084052\ C,2,1.520421591,1,113.2928522\C,3,1.520421591,2,108.5263713,1,-174.856 7895,0\C,4,1.53084052,3,113.2928522,2,174.8567895,0\H,5,1.097841955,4, 113.0724116,3,177.8072994,0\H,5,1.096745209,4,110.3550209,3,-61.856268 73,0\H,5,1.095005847,4,110.1182638,3,56.28698782,0\H,4,1.106008201,5,1 07.6281925,6,56.08583051,0\H,4,1.123315522,5,106.6974684,6,-54.3363455 1,0\H,3,1.115656535,2,105.6672769,1,-61.9154692,0\H,2,1.106008201,1,10 7.6281925,3,121.7214689,0\H,2,1.123315522,1,106.6974684,3,-127.8563551 ,0\H,1,1.097841955,2,113.0724116,3,-177.8072994,0\H,1,1.095005847,2,11 0.1182638,3,-56.28698782,0\H,1,1.096745209,2,110.3550209,3,61.85626873 ,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-195.7114979\MP2=-196.37669 98\RMSD=9.583e-09\PG=CS [SG(C1H1),X(C4H10)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 14.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:21:15 2019.