Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/41259/Gau-9672.inp" -scrdir="/scratch/webmo-13362/41259/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9673. 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 26-Nov-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------- C5H6 cyclopentadiene -------------------- 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 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.50667 B2 1.34896 B3 1.4696 B4 1.34896 B5 1.08403 B6 1.08535 B7 1.08535 B8 1.08403 B9 1.10121 B10 1.10121 A1 109.06662 A2 109.31718 A3 109.31718 A4 126.98981 A5 124.37294 A6 126.30988 A7 126.98981 A8 112.01872 A9 112.01872 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 120.69916 D8 -120.69916 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 1.506669 3 6 0 1.274951 0.000000 1.947328 4 6 0 2.187464 0.000000 0.795354 5 6 0 1.466666 0.000000 -0.344879 6 1 0 1.850042 0.000000 -1.358857 7 1 0 3.270158 0.000000 0.871270 8 1 0 1.596681 0.000000 2.983899 9 1 0 -0.899302 0.000000 2.111968 10 1 0 -0.521195 -0.877821 -0.412854 11 1 0 -0.521195 0.877821 -0.412854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506669 0.000000 3 C 2.327571 1.348956 0.000000 4 C 2.327571 2.300210 1.469600 0.000000 5 C 1.506669 2.362062 2.300210 1.348956 0.000000 6 H 2.295463 3.410850 3.355830 2.180478 1.084034 7 H 3.384235 3.331316 2.266882 1.085352 2.175224 8 H 3.384235 2.175224 1.085352 2.266882 3.331316 9 H 2.295463 1.084034 2.180478 3.355830 3.410850 10 H 1.101209 2.174116 3.093084 3.093084 2.174116 11 H 1.101209 2.174116 3.093084 3.093084 2.174116 6 7 8 9 10 6 H 0.000000 7 H 2.643898 0.000000 8 H 4.350141 2.695130 0.000000 9 H 4.427812 4.350141 2.643898 0.000000 10 H 2.699677 4.098036 4.098036 2.699677 0.000000 11 H 2.699677 4.098036 4.098036 2.699677 1.755642 11 11 H 0.000000 Stoichiometry C5H6 Framework group CS[SG(C5H4),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217241 0.000000 0.000000 2 6 0 0.281711 -1.181031 0.000000 3 6 0 -0.991301 -0.734800 0.000000 4 6 0 -0.991301 0.734800 0.000000 5 6 0 0.281711 1.181031 0.000000 6 1 0 0.610800 2.213906 0.000000 7 1 0 -1.887129 1.347565 0.000000 8 1 0 -1.887129 -1.347565 0.000000 9 1 0 0.610800 -2.213906 0.000000 10 1 0 1.882141 0.000000 0.877821 11 1 0 1.882141 0.000000 -0.877821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4411400 8.2138967 4.2723059 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 **** There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4141232794 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 87 RedAO= T EigKep= 2.36D-03 NBF= 65 22 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 65 22 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11280209. 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) = -194.101057936 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0101 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18842 -10.17947 -10.17919 -10.17808 -10.17805 Alpha occ. eigenvalues -- -0.84723 -0.69731 -0.69692 -0.54593 -0.52424 Alpha occ. eigenvalues -- -0.50741 -0.42971 -0.39271 -0.36827 -0.35370 Alpha occ. eigenvalues -- -0.35212 -0.29351 -0.21149 Alpha virt. eigenvalues -- -0.00990 0.08993 0.11348 0.14480 0.16821 Alpha virt. eigenvalues -- 0.17357 0.17514 0.17836 0.20670 0.24032 Alpha virt. eigenvalues -- 0.33978 0.35419 0.44496 0.54970 0.55262 Alpha virt. eigenvalues -- 0.58416 0.58474 0.60193 0.61036 0.62236 Alpha virt. eigenvalues -- 0.65279 0.66567 0.68646 0.73588 0.74147 Alpha virt. eigenvalues -- 0.81037 0.85198 0.85721 0.86049 0.88080 Alpha virt. eigenvalues -- 0.92320 0.92413 0.93774 1.04030 1.14476 Alpha virt. eigenvalues -- 1.17142 1.27328 1.38826 1.40058 1.45484 Alpha virt. eigenvalues -- 1.46442 1.47638 1.54119 1.69386 1.83794 Alpha virt. eigenvalues -- 1.86910 1.94044 1.98961 2.02618 2.04333 Alpha virt. eigenvalues -- 2.10002 2.16004 2.24292 2.28307 2.29680 Alpha virt. eigenvalues -- 2.38439 2.49208 2.50316 2.59054 2.63642 Alpha virt. eigenvalues -- 2.70557 2.80385 2.94355 2.99665 4.09558 Alpha virt. eigenvalues -- 4.15769 4.17703 4.46582 4.49017 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18842 -10.17947 -10.17919 -10.17808 -10.17805 1 1 C 1S 0.99287 -0.00553 0.00000 -0.01670 0.00000 2 2S 0.05038 -0.00048 0.00000 -0.00116 0.00000 3 2PX 0.00000 0.00009 0.00000 0.00025 0.00000 4 2PY 0.00000 0.00000 0.00018 0.00000 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02092 0.00110 0.00000 0.00737 0.00000 7 3PX 0.00213 -0.00050 0.00000 -0.00323 0.00000 8 3PY 0.00000 0.00000 -0.00044 0.00000 -0.00163 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00901 0.00005 0.00000 -0.00020 0.00000 11 4YY -0.00906 -0.00007 0.00000 -0.00036 0.00000 12 4ZZ -0.00886 0.00001 0.00000 0.00005 0.00000 13 4XY 0.00000 0.00000 -0.00007 0.00000 -0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01217 0.20593 0.26211 0.67103 0.65125 17 2S 0.00032 0.00982 0.01278 0.03362 0.03264 18 2PX -0.00005 0.00022 0.00016 -0.00010 0.00001 19 2PY -0.00012 -0.00006 -0.00005 0.00020 0.00026 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00548 0.00020 0.00101 -0.01308 -0.01233 22 3PX 0.00143 -0.00114 -0.00138 0.00115 0.00164 23 3PY 0.00257 0.00032 0.00086 -0.00302 -0.00261 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00036 -0.00207 -0.00269 -0.00615 -0.00596 26 4YY -0.00043 -0.00203 -0.00267 -0.00615 -0.00602 27 4ZZ -0.00029 -0.00209 -0.00259 -0.00639 -0.00622 28 4XY -0.00015 -0.00004 -0.00001 -0.00014 -0.00012 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00024 0.67091 0.65122 -0.20626 -0.26247 32 2S -0.00016 0.03314 0.03262 -0.01070 -0.01352 33 2PX -0.00007 -0.00001 0.00005 -0.00022 -0.00031 34 2PY 0.00006 -0.00003 0.00032 -0.00003 -0.00005 35 2PZ 0.00000 0.00000 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-0.00005 0.00047 0.00000 -0.00017 0.00000 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00005 0.00047 0.00000 -0.00017 0.00000 81 82 83 84 85 81 2S 0.16245 82 9 H 1S -0.00045 0.21439 83 2S -0.00330 0.11094 0.15311 84 10 H 1S 0.00000 0.00000 -0.00001 0.21018 85 2S -0.00017 -0.00005 0.00047 0.10688 0.14376 86 11 H 1S 0.00000 0.00000 -0.00001 -0.00034 -0.00670 87 2S -0.00017 -0.00005 0.00047 -0.00670 -0.02085 86 87 86 11 H 1S 0.21018 87 2S 0.10688 0.14376 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.68546 3 2PX 0.72635 4 2PY 0.69101 5 2PZ 0.70824 6 3S 0.59291 7 3PX 0.31363 8 3PY 0.26877 9 3PZ 0.33887 10 4XX 0.00125 11 4YY -0.00600 12 4ZZ 0.00498 13 4XY 0.01023 14 4XZ 0.01225 15 4YZ 0.00596 16 2 C 1S 1.99185 17 2S 0.70808 18 2PX 0.74743 19 2PY 0.73196 20 2PZ 0.57471 21 3S 0.53316 22 3PX 0.20128 23 3PY 0.19973 24 3PZ 0.43577 25 4XX -0.00161 26 4YY 0.01487 27 4ZZ -0.02413 28 4XY 0.01276 29 4XZ 0.00608 30 4YZ 0.00185 31 3 C 1S 1.99185 32 2S 0.71298 33 2PX 0.76784 34 2PY 0.72610 35 2PZ 0.56878 36 3S 0.51155 37 3PX 0.18567 38 3PY 0.20675 39 3PZ 0.43212 40 4XX 0.01066 41 4YY 0.00274 42 4ZZ -0.02411 43 4XY 0.01299 44 4XZ 0.00430 45 4YZ 0.00453 46 4 C 1S 1.99185 47 2S 0.71298 48 2PX 0.76784 49 2PY 0.72610 50 2PZ 0.56878 51 3S 0.51155 52 3PX 0.18567 53 3PY 0.20675 54 3PZ 0.43212 55 4XX 0.01066 56 4YY 0.00274 57 4ZZ -0.02411 58 4XY 0.01299 59 4XZ 0.00430 60 4YZ 0.00453 61 5 C 1S 1.99185 62 2S 0.70808 63 2PX 0.74743 64 2PY 0.73196 65 2PZ 0.57471 66 3S 0.53316 67 3PX 0.20128 68 3PY 0.19973 69 3PZ 0.43577 70 4XX -0.00161 71 4YY 0.01487 72 4ZZ -0.02413 73 4XY 0.01276 74 4XZ 0.00608 75 4YZ 0.00185 76 6 H 1S 0.52944 77 2S 0.34170 78 7 H 1S 0.53141 79 2S 0.34330 80 8 H 1S 0.53141 81 2S 0.34330 82 9 H 1S 0.52944 83 2S 0.34170 84 10 H 1S 0.51838 85 2S 0.31423 86 11 H 1S 0.51838 87 2S 0.31423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106411 0.382640 -0.070521 -0.070521 0.382640 -0.049724 2 C 0.382640 4.951532 0.660600 -0.033531 -0.097429 0.004615 3 C -0.070521 0.660600 4.844447 0.431234 -0.033531 0.005957 4 C -0.070521 -0.033531 0.431234 4.844447 0.660600 -0.039566 5 C 0.382640 -0.097429 -0.033531 0.660600 4.951532 0.364202 6 H -0.049724 0.004615 0.005957 -0.039566 0.364202 0.589381 7 H 0.008625 0.005258 -0.047347 0.362401 -0.053285 -0.004297 8 H 0.008625 -0.053285 0.362401 -0.047347 0.005258 -0.000154 9 H -0.049724 0.364202 -0.039566 0.005957 0.004615 -0.000092 10 H 0.348765 -0.025408 0.000544 0.000544 -0.025408 0.000408 11 H 0.348765 -0.025408 0.000544 0.000544 -0.025408 0.000408 7 8 9 10 11 1 C 0.008625 0.008625 -0.049724 0.348765 0.348765 2 C 0.005258 -0.053285 0.364202 -0.025408 -0.025408 3 C -0.047347 0.362401 -0.039566 0.000544 0.000544 4 C 0.362401 -0.047347 0.005957 0.000544 0.000544 5 C -0.053285 0.005258 0.004615 -0.025408 -0.025408 6 H -0.004297 -0.000154 -0.000092 0.000408 0.000408 7 H 0.605832 -0.001969 -0.000154 -0.000179 -0.000179 8 H -0.001969 0.605832 -0.004297 -0.000179 -0.000179 9 H -0.000154 -0.004297 0.589381 0.000408 0.000408 10 H -0.000179 -0.000179 0.000408 0.567698 -0.034579 11 H -0.000179 -0.000179 0.000408 -0.034579 0.567698 Mulliken charges: 1 1 C -0.345979 2 C -0.133787 3 C -0.114763 4 C -0.114763 5 C -0.133787 6 H 0.128862 7 H 0.125292 8 H 0.125292 9 H 0.128862 10 H 0.167385 11 H 0.167385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011210 2 C -0.004925 3 C 0.010529 4 C 0.010529 5 C -0.004925 Electronic spatial extent (au): = 331.9296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= 0.0000 Tot= 0.4380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8829 YY= -28.2841 ZZ= -32.1010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2064 YY= 0.8053 ZZ= -3.0117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7644 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2170 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.3343 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.3829 YYYY= -192.2116 ZZZZ= -39.9038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.3670 XXZZ= -40.0555 YYZZ= -45.6324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.564141232794D+02 E-N=-7.618835470273D+02 KE= 1.921696659450D+02 Symmetry A' KE= 1.859184741153D+02 Symmetry A" KE= 6.251191829764D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188423 15.883660 2 O -10.179472 15.873442 3 O -10.179191 15.879000 4 O -10.178084 15.884314 5 O -10.178054 15.885484 6 O -0.847227 1.452163 7 O -0.697312 1.616869 8 O -0.696921 1.468037 9 O -0.545925 1.359929 10 O -0.524241 1.322066 11 O -0.507411 0.975117 12 O -0.429713 0.919585 13 O -0.392709 1.320562 14 O -0.368266 1.390610 15 O -0.353704 1.330357 16 O -0.352124 1.317627 17 O -0.293512 1.038447 18 O -0.211490 1.167564 19 V -0.009905 1.269270 20 V 0.089933 1.420678 21 V 0.113483 0.941131 22 V 0.144795 1.008393 23 V 0.168207 0.991602 24 V 0.173570 1.152604 25 V 0.175143 1.199896 26 V 0.178361 0.965416 27 V 0.206696 1.565652 28 V 0.240318 1.344470 29 V 0.339783 1.347629 30 V 0.354189 1.444782 31 V 0.444957 1.702274 32 V 0.549695 2.019670 33 V 0.552620 1.650437 34 V 0.584164 2.130160 35 V 0.584738 1.675428 36 V 0.601931 2.025026 37 V 0.610360 2.548279 38 V 0.622359 2.606960 39 V 0.652788 2.262023 40 V 0.665668 2.103952 41 V 0.686461 2.266358 42 V 0.735877 1.858945 43 V 0.741469 2.368418 44 V 0.810370 2.318203 45 V 0.851975 2.811741 46 V 0.857211 2.514547 47 V 0.860489 2.785181 48 V 0.880799 2.750086 49 V 0.923197 2.635456 50 V 0.924132 2.376768 51 V 0.937738 2.585466 52 V 1.040297 2.229667 53 V 1.144760 2.345596 54 V 1.171422 2.167377 55 V 1.273277 2.296149 56 V 1.388257 2.503856 57 V 1.400577 2.547211 58 V 1.454841 2.408904 59 V 1.464424 2.604976 60 V 1.476383 2.538805 61 V 1.541194 2.739498 62 V 1.693856 2.963439 63 V 1.837936 3.213804 64 V 1.869104 3.380033 65 V 1.940440 3.129485 66 V 1.989610 3.449624 67 V 2.026182 3.381219 68 V 2.043332 3.566871 69 V 2.100019 3.295418 70 V 2.160037 3.625540 71 V 2.242919 3.579463 72 V 2.283070 3.505440 73 V 2.296798 3.505551 74 V 2.384389 3.718945 75 V 2.492078 4.069957 76 V 2.503164 3.741586 77 V 2.590539 4.230772 78 V 2.636421 4.313619 79 V 2.705571 4.701651 80 V 2.803853 4.245340 81 V 2.943551 4.758134 82 V 2.996650 4.596923 83 V 4.095577 10.160736 84 V 4.157692 10.145434 85 V 4.177035 10.198292 86 V 4.465819 10.183721 87 V 4.490169 10.336908 Total kinetic energy from orbitals= 1.921696659450D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/41259/Gau-9673.EIn" output file "/scratch/webmo-13362/41259/Gau-9673.EOu" message file "/scratch/webmo-13362/41259/Gau-9673.EMs" fchk file "/scratch/webmo-13362/41259/Gau-9673.EFC" mat. el file "/scratch/webmo-13362/41259/Gau-9673.EUF" Writing Wrt12E file "/scratch/webmo-13362/41259/Gau-9673.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3828 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H6 cyclopentadiene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18840 2 C 1 s Val( 2s) 1.05450 -0.16024 3 C 1 s Ryd( 3s) 0.00026 1.37677 4 C 1 s Ryd( 4s) 0.00004 4.29951 5 C 1 px Val( 2p) 1.16637 -0.06172 6 C 1 px Ryd( 3p) 0.00189 0.58568 7 C 1 py Val( 2p) 1.05242 -0.05066 8 C 1 py Ryd( 3p) 0.00144 0.64590 9 C 1 pz Val( 2p) 1.23874 -0.08496 10 C 1 pz Ryd( 3p) 0.00026 0.75906 11 C 1 dxy Ryd( 3d) 0.00083 2.32435 12 C 1 dxz Ryd( 3d) 0.00154 2.18903 13 C 1 dyz Ryd( 3d) 0.00066 1.81765 14 C 1 dx2y2 Ryd( 3d) 0.00060 2.05011 15 C 1 dz2 Ryd( 3d) 0.00086 2.15226 16 C 2 s Cor( 1s) 2.00000 -10.17819 17 C 2 s Val( 2s) 0.98158 -0.09804 18 C 2 s Ryd( 3s) 0.00049 1.01200 19 C 2 s Ryd( 4s) 0.00006 4.24618 20 C 2 px Val( 2p) 1.05498 0.00271 21 C 2 px Ryd( 3p) 0.00327 0.64491 22 C 2 py Val( 2p) 1.15475 -0.02372 23 C 2 py Ryd( 3p) 0.00390 1.02094 24 C 2 pz Val( 2p) 1.01248 -0.09244 25 C 2 pz Ryd( 3p) 0.00225 0.61938 26 C 2 dxy Ryd( 3d) 0.00092 2.34829 27 C 2 dxz Ryd( 3d) 0.00069 1.94632 28 C 2 dyz Ryd( 3d) 0.00022 1.85408 29 C 2 dx2y2 Ryd( 3d) 0.00107 2.31063 30 C 2 dz2 Ryd( 3d) 0.00076 2.21972 31 C 3 s Cor( 1s) 2.00000 -10.17917 32 C 3 s Val( 2s) 0.98657 -0.09159 33 C 3 s Ryd( 3s) 0.00053 1.03248 34 C 3 s Ryd( 4s) 0.00006 4.20926 35 C 3 px Val( 2p) 1.17284 -0.01923 36 C 3 px Ryd( 3p) 0.00407 0.92251 37 C 3 py Val( 2p) 1.07650 -0.01070 38 C 3 py Ryd( 3p) 0.00369 0.81614 39 C 3 pz Val( 2p) 1.01239 -0.09219 40 C 3 pz Ryd( 3p) 0.00080 0.62096 41 C 3 dxy Ryd( 3d) 0.00109 2.30863 42 C 3 dxz Ryd( 3d) 0.00069 1.89145 43 C 3 dyz Ryd( 3d) 0.00045 1.87381 44 C 3 dx2y2 Ryd( 3d) 0.00091 2.38922 45 C 3 dz2 Ryd( 3d) 0.00078 2.23873 46 C 4 s Cor( 1s) 2.00000 -10.17917 47 C 4 s Val( 2s) 0.98657 -0.09159 48 C 4 s Ryd( 3s) 0.00053 1.03248 49 C 4 s Ryd( 4s) 0.00006 4.20926 50 C 4 px Val( 2p) 1.17284 -0.01923 51 C 4 px Ryd( 3p) 0.00407 0.92251 52 C 4 py Val( 2p) 1.07650 -0.01070 53 C 4 py Ryd( 3p) 0.00369 0.81614 54 C 4 pz Val( 2p) 1.01239 -0.09219 55 C 4 pz Ryd( 3p) 0.00080 0.62096 56 C 4 dxy Ryd( 3d) 0.00109 2.30863 57 C 4 dxz Ryd( 3d) 0.00069 1.89145 58 C 4 dyz Ryd( 3d) 0.00045 1.87381 59 C 4 dx2y2 Ryd( 3d) 0.00091 2.38922 60 C 4 dz2 Ryd( 3d) 0.00078 2.23873 61 C 5 s Cor( 1s) 2.00000 -10.17819 62 C 5 s Val( 2s) 0.98158 -0.09804 63 C 5 s Ryd( 3s) 0.00049 1.01200 64 C 5 s Ryd( 4s) 0.00006 4.24618 65 C 5 px Val( 2p) 1.05498 0.00271 66 C 5 px Ryd( 3p) 0.00327 0.64491 67 C 5 py Val( 2p) 1.15475 -0.02372 68 C 5 py Ryd( 3p) 0.00390 1.02094 69 C 5 pz Val( 2p) 1.01248 -0.09244 70 C 5 pz Ryd( 3p) 0.00225 0.61938 71 C 5 dxy Ryd( 3d) 0.00092 2.34829 72 C 5 dxz Ryd( 3d) 0.00069 1.94632 73 C 5 dyz Ryd( 3d) 0.00022 1.85408 74 C 5 dx2y2 Ryd( 3d) 0.00107 2.31063 75 C 5 dz2 Ryd( 3d) 0.00076 2.21972 76 H 6 s Val( 1s) 0.76485 0.11451 77 H 6 s Ryd( 2s) 0.00059 0.58002 78 H 7 s Val( 1s) 0.76152 0.11579 79 H 7 s Ryd( 2s) 0.00067 0.57109 80 H 8 s Val( 1s) 0.76152 0.11579 81 H 8 s Ryd( 2s) 0.00067 0.57109 82 H 9 s Val( 1s) 0.76485 0.11451 83 H 9 s Ryd( 2s) 0.00059 0.58002 84 H 10 s Val( 1s) 0.73232 0.09795 85 H 10 s Ryd( 2s) 0.00106 0.65588 86 H 11 s Val( 1s) 0.73232 0.09795 87 H 11 s Ryd( 2s) 0.00106 0.65588 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.52038 2.00000 4.51202 0.00837 6.52038 C 2 -0.21743 2.00000 4.20379 0.01364 6.21743 C 3 -0.26137 2.00000 4.24831 0.01306 6.26137 C 4 -0.26137 2.00000 4.24831 0.01306 6.26137 C 5 -0.21743 2.00000 4.20379 0.01364 6.21743 H 6 0.23456 0.00000 0.76485 0.00059 0.76544 H 7 0.23781 0.00000 0.76152 0.00067 0.76219 H 8 0.23781 0.00000 0.76152 0.00067 0.76219 H 9 0.23456 0.00000 0.76485 0.00059 0.76544 H 10 0.26662 0.00000 0.73232 0.00106 0.73338 H 11 0.26662 0.00000 0.73232 0.00106 0.73338 ==================================================================== * Total * 0.00000 9.99999 25.93360 0.06641 36.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 25.93360 ( 99.7446% of 26) Natural Minimal Basis 35.93359 ( 99.8155% of 36) Natural Rydberg Basis 0.06641 ( 0.1845% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.46) C 2 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 3 [core]2s( 0.99)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.99)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.22)3p( 0.01) H 6 1s( 0.76) H 7 1s( 0.76) H 8 1s( 0.76) H 9 1s( 0.76) H 10 1s( 0.73) H 11 1s( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 35.60122 0.39878 5 13 0 0 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 25.60123 ( 98.466% of 26) ================== ============================= Total Lewis 35.60122 ( 98.892% of 36) ----------------------------------------------------- Valence non-Lewis 0.36394 ( 1.011% of 36) Rydberg non-Lewis 0.03483 ( 0.097% of 36) ================== ============================= Total non-Lewis 0.39878 ( 1.108% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98081) BD ( 1) C 1- C 2 ( 51.30%) 0.7163* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 0.5208 -0.0051 -0.0022 -0.4779 0.0134 -0.7067 -0.0127 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0040 -0.0129 ( 48.70%) 0.6978* C 2 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0000 0.5545 -0.0027 -0.0007 0.5824 0.0346 0.5925 -0.0184 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0066 -0.0165 7. (1.98081) BD ( 1) C 1- C 5 ( 51.30%) 0.7163* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 0.5208 -0.0051 -0.0022 -0.4779 0.0134 0.7067 0.0127 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0040 -0.0129 ( 48.70%) 0.6978* C 5 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0000 0.5545 -0.0027 -0.0007 0.5824 0.0346 -0.5925 0.0184 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0066 -0.0165 8. (1.95460) BD ( 1) C 1- H 10 ( 62.97%) 0.7935* C 1 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.08%) 0.0000 0.4781 0.0040 0.0019 0.5206 0.0039 0.0000 0.0000 0.7067 -0.0074 0.0000 0.0222 0.0000 0.0096 0.0142 ( 37.03%) 0.6086* H 10 s(100.00%) 1.0000 0.0020 9. (1.95460) BD ( 1) C 1- H 11 ( 62.97%) 0.7935* C 1 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.08%) 0.0000 0.4781 0.0040 0.0019 0.5206 0.0039 0.0000 0.0000 -0.7067 0.0074 0.0000 -0.0222 0.0000 0.0096 0.0142 ( 37.03%) 0.6086* H 11 s(100.00%) 1.0000 0.0020 10. (1.98544) BD ( 1) C 2- C 3 ( 49.63%) 0.7045* C 2 s( 37.09%)p 1.69( 62.84%)d 0.00( 0.07%) 0.0000 0.6089 -0.0091 -0.0033 -0.7690 -0.0318 0.1870 -0.0317 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0159 -0.0164 ( 50.37%) 0.7097* C 3 s( 36.99%)p 1.70( 62.94%)d 0.00( 0.07%) 0.0000 0.6081 -0.0134 -0.0019 0.7187 0.0071 -0.3331 -0.0426 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0171 -0.0165 11. (1.91559) BD ( 2) C 2- C 3 ( 50.01%) 0.7072* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 -0.0238 0.0128 0.0000 0.0000 ( 49.99%) 0.7070* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0226 0.0000 0.0267 -0.0028 0.0000 0.0000 12. (1.98749) BD ( 1) C 2- H 9 ( 61.93%) 0.7869* C 2 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) 0.0000 0.5658 0.0089 0.0033 0.2576 -0.0018 -0.7827 0.0030 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0186 -0.0150 ( 38.07%) 0.6170* H 9 s(100.00%) 1.0000 0.0013 13. (1.97847) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 31.67%)p 2.15( 68.26%)d 0.00( 0.07%) 0.0000 0.5628 0.0015 -0.0013 -0.0955 -0.0390 0.8197 0.0038 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0194 -0.0167 ( 50.00%) 0.7071* C 4 s( 31.67%)p 2.15( 68.26%)d 0.00( 0.07%) 0.0000 0.5628 0.0015 -0.0013 -0.0955 -0.0390 -0.8197 -0.0038 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0194 -0.0167 14. (1.98745) BD ( 1) C 3- H 8 ( 62.12%) 0.7882* C 3 s( 31.21%)p 2.20( 68.71%)d 0.00( 0.08%) 0.0000 0.5586 0.0093 0.0027 -0.6872 0.0067 -0.4634 0.0048 0.0000 0.0000 0.0212 0.0000 0.0000 0.0089 -0.0151 ( 37.88%) 0.6154* H 8 s(100.00%) 1.0000 0.0013 15. (1.98544) BD ( 1) C 4- C 5 ( 50.37%) 0.7097* C 4 s( 36.99%)p 1.70( 62.94%)d 0.00( 0.07%) 0.0000 0.6081 -0.0134 -0.0019 0.7187 0.0071 0.3331 0.0426 0.0000 0.0000 0.0121 0.0000 0.0000 0.0171 -0.0165 ( 49.63%) 0.7045* C 5 s( 37.09%)p 1.69( 62.84%)d 0.00( 0.07%) 0.0000 0.6089 -0.0091 -0.0033 -0.7690 -0.0318 -0.1870 0.0317 0.0000 0.0000 0.0143 0.0000 0.0000 0.0159 -0.0164 16. (1.91559) BD ( 2) C 4- C 5 ( 49.99%) 0.7070* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0226 0.0000 0.0267 0.0028 0.0000 0.0000 ( 50.01%) 0.7072* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 -0.0238 -0.0128 0.0000 0.0000 17. (1.98745) BD ( 1) C 4- H 7 ( 62.12%) 0.7882* C 4 s( 31.21%)p 2.20( 68.71%)d 0.00( 0.08%) 0.0000 0.5586 0.0093 0.0027 -0.6872 0.0067 0.4634 -0.0048 0.0000 0.0000 -0.0212 0.0000 0.0000 0.0089 -0.0151 ( 37.88%) 0.6154* H 7 s(100.00%) 1.0000 0.0013 18. (1.98749) BD ( 1) C 5- H 6 ( 61.93%) 0.7869* C 5 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) 0.0000 0.5658 0.0089 0.0033 0.2576 -0.0018 0.7827 -0.0030 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0186 -0.0150 ( 38.07%) 0.6170* H 6 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01233) BD*( 1) C 1- C 2 ( 48.70%) 0.6978* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 -0.5208 0.0051 0.0022 0.4779 -0.0134 0.7067 0.0127 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0040 0.0129 ( 51.30%) -0.7163* C 2 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0000 -0.5545 0.0027 0.0007 -0.5824 -0.0346 -0.5925 0.0184 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0066 0.0165 20. (0.01233) BD*( 1) C 1- C 5 ( 48.70%) 0.6978* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 -0.5208 0.0051 0.0022 0.4779 -0.0134 -0.7067 -0.0127 0.0000 0.0000 0.0193 0.0000 0.0000 0.0040 0.0129 ( 51.30%) -0.7163* C 5 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0000 -0.5545 0.0027 0.0007 -0.5824 -0.0346 0.5925 -0.0184 0.0000 0.0000 0.0179 0.0000 0.0000 0.0066 0.0165 21. (0.01344) BD*( 1) C 1- H 10 ( 37.03%) 0.6086* C 1 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.08%) 0.0000 -0.4781 -0.0040 -0.0019 -0.5206 -0.0039 0.0000 0.0000 -0.7067 0.0074 0.0000 -0.0222 0.0000 -0.0096 -0.0142 ( 62.97%) -0.7935* H 10 s(100.00%) -1.0000 -0.0020 22. (0.01344) BD*( 1) C 1- H 11 ( 37.03%) 0.6086* C 1 s( 22.86%)p 3.37( 77.06%)d 0.00( 0.08%) 0.0000 -0.4781 -0.0040 -0.0019 -0.5206 -0.0039 0.0000 0.0000 0.7067 -0.0074 0.0000 0.0222 0.0000 -0.0096 -0.0142 ( 62.97%) -0.7935* H 11 s(100.00%) -1.0000 -0.0020 23. (0.00969) BD*( 1) C 2- C 3 ( 50.37%) 0.7097* C 2 s( 37.09%)p 1.69( 62.84%)d 0.00( 0.07%) 0.0000 0.6089 -0.0091 -0.0033 -0.7690 -0.0318 0.1870 -0.0317 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0159 -0.0164 ( 49.63%) -0.7045* C 3 s( 36.99%)p 1.70( 62.94%)d 0.00( 0.07%) 0.0000 0.6081 -0.0134 -0.0019 0.7187 0.0071 -0.3331 -0.0426 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0171 -0.0165 24. (0.11164) BD*( 2) C 2- C 3 ( 49.99%) 0.7070* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0274 0.0000 0.0238 -0.0128 0.0000 0.0000 ( 50.01%) -0.7072* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9994 0.0226 0.0000 -0.0267 0.0028 0.0000 0.0000 25. (0.01313) BD*( 1) C 2- H 9 ( 38.07%) 0.6170* C 2 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) 0.0000 -0.5658 -0.0089 -0.0033 -0.2576 0.0018 0.7827 -0.0030 0.0000 0.0000 0.0135 0.0000 0.0000 0.0186 0.0150 ( 61.93%) -0.7869* H 9 s(100.00%) -1.0000 -0.0013 26. (0.01527) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 31.67%)p 2.15( 68.26%)d 0.00( 0.07%) 0.0000 0.5628 0.0015 -0.0013 -0.0955 -0.0390 0.8197 0.0038 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0194 -0.0167 ( 50.00%) -0.7071* C 4 s( 31.67%)p 2.15( 68.26%)d 0.00( 0.07%) 0.0000 0.5628 0.0015 -0.0013 -0.0955 -0.0390 -0.8197 -0.0038 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0194 -0.0167 27. (0.01410) BD*( 1) C 3- H 8 ( 37.88%) 0.6154* C 3 s( 31.21%)p 2.20( 68.71%)d 0.00( 0.08%) 0.0000 -0.5586 -0.0093 -0.0027 0.6872 -0.0067 0.4634 -0.0048 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0089 0.0151 ( 62.12%) -0.7882* H 8 s(100.00%) -1.0000 -0.0013 28. (0.00969) BD*( 1) C 4- C 5 ( 49.63%) 0.7045* C 4 s( 36.99%)p 1.70( 62.94%)d 0.00( 0.07%) 0.0000 -0.6081 0.0134 0.0019 -0.7187 -0.0071 -0.3331 -0.0426 0.0000 0.0000 -0.0121 0.0000 0.0000 -0.0171 0.0165 ( 50.37%) -0.7097* C 5 s( 37.09%)p 1.69( 62.84%)d 0.00( 0.07%) 0.0000 -0.6089 0.0091 0.0033 0.7690 0.0318 0.1870 -0.0317 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0159 0.0164 29. (0.11164) BD*( 2) C 4- C 5 ( 50.01%) 0.7072* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0226 0.0000 0.0267 0.0028 0.0000 0.0000 ( 49.99%) -0.7070* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 -0.0238 -0.0128 0.0000 0.0000 30. (0.01410) BD*( 1) C 4- H 7 ( 37.88%) 0.6154* C 4 s( 31.21%)p 2.20( 68.71%)d 0.00( 0.08%) 0.0000 -0.5586 -0.0093 -0.0027 0.6872 -0.0067 -0.4634 0.0048 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0089 0.0151 ( 62.12%) -0.7882* H 7 s(100.00%) -1.0000 -0.0013 31. (0.01313) BD*( 1) C 5- H 6 ( 38.07%) 0.6170* C 5 s( 32.02%)p 2.12( 67.90%)d 0.00( 0.08%) 0.0000 -0.5658 -0.0089 -0.0033 -0.2576 0.0018 -0.7827 0.0030 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0186 0.0150 ( 61.93%) -0.7869* H 6 s(100.00%) -1.0000 -0.0013 32. (0.00192) RY ( 1) C 1 s( 1.95%)p40.87( 79.55%)d 9.50( 18.50%) 0.0000 -0.0134 0.1387 -0.0065 0.0128 0.8918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4300 -0.0091 33. (0.00115) RY ( 2) C 1 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0129 0.9842 0.0000 0.0000 0.1765 0.0000 0.0000 0.0000 0.0000 34. (0.00066) RY ( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 35. (0.00057) RY ( 4) C 1 s( 0.00%)p 1.00( 25.90%)d 2.86( 74.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 -0.5079 0.0000 0.8608 0.0000 0.0000 0.0000 36. (0.00015) RY ( 5) C 1 s( 94.63%)p 0.01( 1.28%)d 0.04( 4.09%) 0.0000 0.0029 0.9240 -0.3040 -0.0142 -0.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0649 0.1914 37. (0.00003) RY ( 6) C 1 s( 0.00%)p 1.00( 3.19%)d30.36( 96.81%) 38. (0.00002) RY ( 7) C 1 s( 85.84%)p 0.01( 1.15%)d 0.15( 13.02%) 39. (0.00000) RY ( 8) C 1 s( 13.02%)p 1.29( 16.77%)d 5.39( 70.21%) 40. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 74.20%)d 0.35( 25.80%) 41. (0.00000) RY (10) C 1 s( 4.60%)p 0.29( 1.31%)d20.47( 94.09%) 42. (0.00319) RY ( 1) C 2 s( 0.96%)p87.25( 83.99%)d15.63( 15.05%) 0.0000 -0.0204 0.0959 -0.0027 0.0112 0.0783 -0.0262 -0.9127 0.0000 0.0000 0.2334 0.0000 0.0000 0.3019 0.0699 43. (0.00164) RY ( 2) C 2 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 0.9558 0.0000 0.2186 0.1946 0.0000 0.0000 44. (0.00120) RY ( 3) C 2 s( 5.77%)p15.96( 92.04%)d 0.38( 2.19%) 0.0000 0.0062 0.2395 0.0159 -0.0418 0.9496 -0.0104 0.1297 0.0000 0.0000 -0.0765 0.0000 0.0000 0.1224 0.0326 45. (0.00024) RY ( 4) C 2 s( 93.15%)p 0.06( 5.95%)d 0.01( 0.90%) 0.0000 0.0036 0.9002 -0.3482 0.0009 -0.2248 0.0118 0.0939 0.0000 0.0000 0.0882 0.0000 0.0000 -0.0061 -0.0340 46. (0.00022) RY ( 5) C 2 s( 0.00%)p 1.00( 2.62%)d37.12( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.1605 0.0000 0.9467 -0.2783 0.0000 0.0000 47. (0.00010) RY ( 6) C 2 s( 4.86%)p 0.54( 2.63%)d19.06( 92.52%) 0.0000 -0.0050 0.0546 0.2134 -0.0325 0.1395 -0.0040 -0.0759 0.0000 0.0000 0.6166 0.0000 0.0000 -0.7240 -0.1440 48. (0.00002) RY ( 7) C 2 s( 19.09%)p 0.41( 7.82%)d 3.83( 73.09%) 49. (0.00000) RY ( 8) C 2 s( 73.53%)p 0.05( 3.55%)d 0.31( 22.92%) 50. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 6.01%)d15.63( 93.99%) 51. (0.00000) RY (10) C 2 s( 2.78%)p 1.47( 4.09%)d33.49( 93.13%) 52. (0.00332) RY ( 1) C 3 s( 2.27%)p37.18( 84.52%)d 5.81( 13.20%) 0.0000 -0.0167 0.1498 -0.0014 -0.0167 -0.7989 -0.0282 -0.4538 0.0000 0.0000 -0.3387 0.0000 0.0000 -0.1175 0.0591 53. (0.00175) RY ( 2) C 3 s( 0.68%)p99.99( 95.08%)d 6.20( 4.23%) 0.0000 0.0090 0.0787 0.0236 0.0326 -0.5205 -0.0268 0.8235 0.0000 0.0000 0.0953 0.0000 0.0000 0.1823 -0.0039 54. (0.00073) RY ( 3) C 3 s( 0.00%)p 1.00( 35.78%)d 1.79( 64.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0210 0.5978 0.0000 -0.1947 0.7774 0.0000 0.0000 55. (0.00019) RY ( 4) C 3 s( 88.51%)p 0.06( 5.00%)d 0.07( 6.49%) 0.0000 0.0118 0.8488 -0.4055 0.0099 0.2066 0.0037 0.0849 0.0000 0.0000 -0.1956 0.0000 0.0000 -0.0034 0.1632 56. (0.00014) RY ( 5) C 3 s( 0.00%)p 1.00( 53.65%)d 0.86( 46.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.7324 0.0000 0.5267 -0.4314 0.0000 0.0000 57. (0.00007) RY ( 6) C 3 s( 6.59%)p 0.20( 1.33%)d13.98( 92.09%) 58. (0.00002) RY ( 7) C 3 s( 61.02%)p 0.08( 4.99%)d 0.56( 33.99%) 59. (0.00001) RY ( 8) C 3 s( 34.94%)p 0.23( 8.01%)d 1.63( 57.06%) 60. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 61. (0.00000) RY (10) C 3 s( 6.11%)p 0.19( 1.16%)d15.19( 92.73%) 62. (0.00332) RY ( 1) C 4 s( 2.27%)p37.18( 84.52%)d 5.81( 13.20%) 0.0000 -0.0167 0.1498 -0.0014 -0.0167 -0.7989 0.0282 0.4538 0.0000 0.0000 0.3387 0.0000 0.0000 -0.1175 0.0591 63. (0.00175) RY ( 2) C 4 s( 0.68%)p99.99( 95.08%)d 6.20( 4.23%) 0.0000 0.0090 0.0787 0.0236 0.0326 -0.5205 0.0268 -0.8235 0.0000 0.0000 -0.0953 0.0000 0.0000 0.1823 -0.0039 64. (0.00073) RY ( 3) C 4 s( 0.00%)p 1.00( 35.78%)d 1.79( 64.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.5978 0.0000 0.1947 0.7774 0.0000 0.0000 65. (0.00019) RY ( 4) C 4 s( 88.51%)p 0.06( 5.00%)d 0.07( 6.49%) 0.0000 0.0118 0.8488 -0.4055 0.0099 0.2066 -0.0037 -0.0849 0.0000 0.0000 0.1956 0.0000 0.0000 -0.0034 0.1632 66. (0.00014) RY ( 5) C 4 s( 0.00%)p 1.00( 53.65%)d 0.86( 46.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.7324 0.0000 0.5267 0.4314 0.0000 0.0000 67. (0.00007) RY ( 6) C 4 s( 6.59%)p 0.20( 1.33%)d13.98( 92.09%) 68. (0.00002) RY ( 7) C 4 s( 61.02%)p 0.08( 4.99%)d 0.56( 33.99%) 69. (0.00001) RY ( 8) C 4 s( 34.94%)p 0.23( 8.01%)d 1.63( 57.06%) 70. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 71. (0.00000) RY (10) C 4 s( 6.11%)p 0.19( 1.16%)d15.19( 92.73%) 72. (0.00319) RY ( 1) C 5 s( 0.96%)p87.25( 83.99%)d15.63( 15.05%) 0.0000 -0.0204 0.0959 -0.0027 0.0112 0.0783 0.0262 0.9127 0.0000 0.0000 -0.2334 0.0000 0.0000 0.3019 0.0699 73. (0.00164) RY ( 2) C 5 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0290 0.9558 0.0000 0.2186 -0.1946 0.0000 0.0000 74. (0.00120) RY ( 3) C 5 s( 5.77%)p15.96( 92.04%)d 0.38( 2.19%) 0.0000 0.0062 0.2395 0.0159 -0.0418 0.9496 0.0104 -0.1297 0.0000 0.0000 0.0765 0.0000 0.0000 0.1224 0.0326 75. (0.00024) RY ( 4) C 5 s( 93.15%)p 0.06( 5.95%)d 0.01( 0.90%) 0.0000 0.0036 0.9002 -0.3482 0.0009 -0.2248 -0.0118 -0.0939 0.0000 0.0000 -0.0882 0.0000 0.0000 -0.0061 -0.0340 76. (0.00022) RY ( 5) C 5 s( 0.00%)p 1.00( 2.62%)d37.12( 97.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 -0.1605 0.0000 0.9467 0.2783 0.0000 0.0000 77. (0.00010) RY ( 6) C 5 s( 4.86%)p 0.54( 2.63%)d19.06( 92.52%) 0.0000 -0.0050 0.0546 0.2134 -0.0325 0.1395 0.0040 0.0759 0.0000 0.0000 -0.6166 0.0000 0.0000 -0.7240 -0.1440 78. (0.00002) RY ( 7) C 5 s( 19.09%)p 0.41( 7.82%)d 3.83( 73.09%) 79. (0.00000) RY ( 8) C 5 s( 73.53%)p 0.05( 3.55%)d 0.31( 22.92%) 80. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 6.01%)d15.63( 93.99%) 81. (0.00000) RY (10) C 5 s( 2.78%)p 1.47( 4.09%)d33.49( 93.13%) 82. (0.00060) RY ( 1) H 6 s(100.00%) -0.0013 1.0000 83. (0.00067) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 84. (0.00067) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 85. (0.00060) RY ( 1) H 9 s(100.00%) -0.0013 1.0000 86. (0.00106) RY ( 1) H 10 s(100.00%) -0.0020 1.0000 87. (0.00106) RY ( 1) H 11 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. BD ( 1) C 1- C 2 90.0 231.6 90.0 235.9 4.3 90.0 46.7 4.9 7. BD ( 1) C 1- C 5 90.0 128.4 90.0 124.1 4.3 90.0 313.3 4.9 10. BD ( 1) C 2- C 3 90.0 160.7 90.0 165.2 4.5 90.0 336.1 4.6 11. BD ( 2) C 2- C 3 90.0 160.7 1.0 159.7 89.0 179.0 346.8 89.0 13. BD ( 1) C 3- C 4 90.0 90.0 90.0 95.3 5.3 90.0 264.7 5.3 15. BD ( 1) C 4- C 5 90.0 19.3 90.0 23.9 4.6 90.0 194.8 4.5 16. BD ( 2) C 4- C 5 90.0 19.3 1.0 13.2 89.0 1.0 200.3 89.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. BD ( 1) C 1- C 2 20. BD*( 1) C 1- C 5 0.58 0.95 0.021 6. BD ( 1) C 1- C 2 21. BD*( 1) C 1- H 10 0.52 0.96 0.020 6. BD ( 1) C 1- C 2 22. BD*( 1) C 1- H 11 0.52 0.96 0.020 6. BD ( 1) C 1- C 2 23. BD*( 1) C 2- C 3 0.96 1.17 0.030 6. BD ( 1) C 1- C 2 26. BD*( 1) C 3- C 4 0.81 1.00 0.025 6. BD ( 1) C 1- C 2 27. BD*( 1) C 3- H 8 4.17 1.00 0.058 6. BD ( 1) C 1- C 2 28. BD*( 1) C 4- C 5 0.50 1.17 0.022 6. BD ( 1) C 1- C 2 31. BD*( 1) C 5- H 6 2.59 1.00 0.045 6. BD ( 1) C 1- C 2 53. RY ( 2) C 3 1.03 1.26 0.032 7. BD ( 1) C 1- C 5 19. BD*( 1) C 1- C 2 0.58 0.95 0.021 7. BD ( 1) C 1- C 5 21. BD*( 1) C 1- H 10 0.52 0.96 0.020 7. BD ( 1) C 1- C 5 22. BD*( 1) C 1- H 11 0.52 0.96 0.020 7. BD ( 1) C 1- C 5 23. BD*( 1) C 2- C 3 0.50 1.17 0.022 7. BD ( 1) C 1- C 5 25. BD*( 1) C 2- H 9 2.59 1.00 0.045 7. BD ( 1) C 1- C 5 26. BD*( 1) C 3- C 4 0.81 1.00 0.025 7. BD ( 1) C 1- C 5 28. BD*( 1) C 4- C 5 0.96 1.17 0.030 7. BD ( 1) C 1- C 5 30. BD*( 1) C 4- H 7 4.17 1.00 0.058 7. BD ( 1) C 1- C 5 63. RY ( 2) C 4 1.03 1.26 0.032 8. BD ( 1) C 1- H 10 23. BD*( 1) C 2- C 3 0.61 1.12 0.023 8. BD ( 1) C 1- H 10 24. BD*( 2) C 2- C 3 3.24 0.52 0.037 8. BD ( 1) C 1- H 10 28. BD*( 1) C 4- C 5 0.61 1.12 0.023 8. BD ( 1) C 1- H 10 29. BD*( 2) C 4- C 5 3.24 0.52 0.037 8. BD ( 1) C 1- H 10 43. RY ( 2) C 2 0.80 1.18 0.027 8. BD ( 1) C 1- H 10 73. RY ( 2) C 5 0.80 1.18 0.027 9. BD ( 1) C 1- H 11 23. BD*( 1) C 2- C 3 0.61 1.12 0.023 9. BD ( 1) C 1- H 11 24. BD*( 2) C 2- C 3 3.24 0.52 0.037 9. BD ( 1) C 1- H 11 28. BD*( 1) C 4- C 5 0.61 1.12 0.023 9. BD ( 1) C 1- H 11 29. BD*( 2) C 4- C 5 3.24 0.52 0.037 9. BD ( 1) C 1- H 11 43. RY ( 2) C 2 0.80 1.18 0.027 9. BD ( 1) C 1- H 11 73. RY ( 2) C 5 0.80 1.18 0.027 10. BD ( 1) C 2- C 3 19. BD*( 1) C 1- C 2 0.77 1.02 0.025 10. BD ( 1) C 2- C 3 21. BD*( 1) C 1- H 10 0.63 1.03 0.023 10. BD ( 1) C 2- C 3 22. BD*( 1) C 1- H 11 0.63 1.03 0.023 10. BD ( 1) C 2- C 3 25. BD*( 1) C 2- H 9 1.56 1.07 0.037 10. BD ( 1) C 2- C 3 26. BD*( 1) C 3- C 4 1.16 1.08 0.032 10. BD ( 1) C 2- C 3 27. BD*( 1) C 3- H 8 1.85 1.07 0.040 10. BD ( 1) C 2- C 3 30. BD*( 1) C 4- H 7 1.92 1.07 0.041 10. BD ( 1) C 2- C 3 33. RY ( 2) C 1 0.51 1.29 0.023 10. BD ( 1) C 2- C 3 62. RY ( 1) C 4 0.93 1.89 0.037 11. BD ( 2) C 2- C 3 21. BD*( 1) C 1- H 10 3.10 0.69 0.041 11. BD ( 2) C 2- C 3 22. BD*( 1) C 1- H 11 3.10 0.69 0.041 11. BD ( 2) C 2- C 3 29. BD*( 2) C 4- C 5 14.78 0.31 0.060 11. BD ( 2) C 2- C 3 64. RY ( 3) C 4 1.02 1.67 0.037 12. BD ( 1) C 2- H 9 20. BD*( 1) C 1- C 5 1.17 0.92 0.029 12. BD ( 1) C 2- H 9 23. BD*( 1) C 2- C 3 0.84 1.14 0.028 12. BD ( 1) C 2- H 9 26. BD*( 1) C 3- C 4 2.35 0.98 0.043 12. BD ( 1) C 2- H 9 52. RY ( 1) C 3 0.70 1.79 0.032 13. BD ( 1) C 3- C 4 19. BD*( 1) C 1- C 2 0.78 0.96 0.024 13. BD ( 1) C 3- C 4 20. BD*( 1) C 1- C 5 0.78 0.96 0.024 13. BD ( 1) C 3- C 4 23. BD*( 1) C 2- C 3 1.20 1.18 0.034 13. BD ( 1) C 3- C 4 25. BD*( 1) C 2- H 9 3.73 1.02 0.055 13. BD ( 1) C 3- C 4 27. BD*( 1) C 3- H 8 0.54 1.01 0.021 13. BD ( 1) C 3- C 4 28. BD*( 1) C 4- C 5 1.20 1.18 0.034 13. BD ( 1) C 3- C 4 30. BD*( 1) C 4- H 7 0.54 1.01 0.021 13. BD ( 1) C 3- C 4 31. BD*( 1) C 5- H 6 3.73 1.02 0.055 13. BD ( 1) C 3- C 4 42. RY ( 1) C 2 0.94 1.82 0.037 13. BD ( 1) C 3- C 4 72. RY ( 1) C 5 0.94 1.82 0.037 14. BD ( 1) C 3- H 8 19. BD*( 1) C 1- C 2 2.46 0.92 0.042 14. BD ( 1) C 3- H 8 23. BD*( 1) C 2- C 3 0.94 1.14 0.029 14. BD ( 1) C 3- H 8 28. BD*( 1) C 4- C 5 1.20 1.14 0.033 14. BD ( 1) C 3- H 8 42. RY ( 1) C 2 0.84 1.78 0.034 14. BD ( 1) C 3- H 8 62. RY ( 1) C 4 0.53 1.78 0.027 15. BD ( 1) C 4- C 5 20. BD*( 1) C 1- C 5 0.77 1.02 0.025 15. BD ( 1) C 4- C 5 21. BD*( 1) C 1- H 10 0.63 1.03 0.023 15. BD ( 1) C 4- C 5 22. BD*( 1) C 1- H 11 0.63 1.03 0.023 15. BD ( 1) C 4- C 5 26. BD*( 1) C 3- C 4 1.16 1.08 0.032 15. BD ( 1) C 4- C 5 27. BD*( 1) C 3- H 8 1.92 1.07 0.041 15. BD ( 1) C 4- C 5 30. BD*( 1) C 4- H 7 1.85 1.07 0.040 15. BD ( 1) C 4- C 5 31. BD*( 1) C 5- H 6 1.56 1.07 0.037 15. BD ( 1) C 4- C 5 33. RY ( 2) C 1 0.51 1.29 0.023 15. BD ( 1) C 4- C 5 52. RY ( 1) C 3 0.93 1.89 0.037 16. BD ( 2) C 4- C 5 21. BD*( 1) C 1- H 10 3.10 0.69 0.041 16. BD ( 2) C 4- C 5 22. BD*( 1) C 1- H 11 3.10 0.69 0.041 16. BD ( 2) C 4- C 5 24. BD*( 2) C 2- C 3 14.78 0.31 0.060 16. BD ( 2) C 4- C 5 54. RY ( 3) C 3 1.02 1.67 0.037 17. BD ( 1) C 4- H 7 20. BD*( 1) C 1- C 5 2.46 0.92 0.042 17. BD ( 1) C 4- H 7 23. BD*( 1) C 2- C 3 1.20 1.14 0.033 17. BD ( 1) C 4- H 7 28. BD*( 1) C 4- C 5 0.94 1.14 0.029 17. BD ( 1) C 4- H 7 52. RY ( 1) C 3 0.53 1.78 0.027 17. BD ( 1) C 4- H 7 72. RY ( 1) C 5 0.84 1.78 0.034 18. BD ( 1) C 5- H 6 19. BD*( 1) C 1- C 2 1.17 0.92 0.029 18. BD ( 1) C 5- H 6 26. BD*( 1) C 3- C 4 2.35 0.98 0.043 18. BD ( 1) C 5- H 6 28. BD*( 1) C 4- C 5 0.84 1.14 0.028 18. BD ( 1) C 5- H 6 62. RY ( 1) C 4 0.70 1.79 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18840 2. CR ( 1) C 2 2.00000 -10.17819 3. CR ( 1) C 3 2.00000 -10.17917 4. CR ( 1) C 4 2.00000 -10.17917 5. CR ( 1) C 5 2.00000 -10.17819 6. BD ( 1) C 1- C 2 1.98081 -0.51383 27(v),31(v),53(v),23(g) 26(v),20(g),21(g),22(g) 28(v) 7. BD ( 1) C 1- C 5 1.98081 -0.51383 30(v),25(v),63(v),28(g) 26(v),19(g),21(g),22(g) 23(v) 8. BD ( 1) C 1- H 10 1.95460 -0.46444 24(v),29(v),43(v),73(v) 23(v),28(v) 9. BD ( 1) C 1- H 11 1.95460 -0.46444 24(v),29(v),43(v),73(v) 23(v),28(v) 10. BD ( 1) C 2- C 3 1.98544 -0.58554 30(v),27(g),25(g),26(g) 62(v),19(g),21(v),22(v) 33(v) 11. BD ( 2) C 2- C 3 1.91559 -0.24795 29(v),21(v),22(v),64(v) 12. BD ( 1) C 2- H 9 1.98749 -0.48534 26(v),20(v),23(g),52(v) 13. BD ( 1) C 3- C 4 1.97847 -0.52865 25(v),31(v),23(g),28(g) 42(v),72(v),19(v),20(v) 27(g),30(g) 14. BD ( 1) C 3- H 8 1.98745 -0.48373 19(v),28(v),23(g),42(v) 62(v) 15. BD ( 1) C 4- C 5 1.98544 -0.58554 27(v),30(g),31(g),26(g) 52(v),20(g),21(v),22(v) 33(v) 16. BD ( 2) C 4- C 5 1.91559 -0.24795 24(v),21(v),22(v),54(v) 17. BD ( 1) C 4- H 7 1.98745 -0.48373 20(v),23(v),28(g),72(v) 52(v) 18. BD ( 1) C 5- H 6 1.98749 -0.48534 26(v),19(v),28(g),62(v) ------ non-Lewis ---------------------------------- 19. BD*( 1) C 1- C 2 0.01233 0.43154 20. BD*( 1) C 1- C 5 0.01233 0.43154 21. BD*( 1) C 1- H 10 0.01344 0.44624 22. BD*( 1) C 1- H 11 0.01344 0.44624 23. BD*( 1) C 2- C 3 0.00969 0.65579 24. BD*( 2) C 2- C 3 0.11164 0.06046 25. BD*( 1) C 2- H 9 0.01313 0.48872 26. BD*( 1) C 3- C 4 0.01527 0.48978 27. BD*( 1) C 3- H 8 0.01410 0.48623 28. BD*( 1) C 4- C 5 0.00969 0.65579 29. BD*( 2) C 4- C 5 0.11164 0.06046 30. BD*( 1) C 4- H 7 0.01410 0.48623 31. BD*( 1) C 5- H 6 0.01313 0.48872 32. RY ( 1) C 1 0.00192 0.82346 33. RY ( 2) C 1 0.00115 0.70944 34. RY ( 3) C 1 0.00066 1.81765 35. RY ( 4) C 1 0.00057 1.93144 36. RY ( 5) C 1 0.00015 1.82616 37. RY ( 6) C 1 0.00003 2.25291 38. RY ( 7) C 1 0.00002 3.66849 39. RY ( 8) C 1 0.00000 2.04812 40. RY ( 9) C 1 0.00000 1.01268 41. RY (10) C 1 0.00000 2.09526 42. RY ( 1) C 2 0.00319 1.29268 43. RY ( 2) C 2 0.00164 0.71547 44. RY ( 3) C 2 0.00120 0.68227 45. RY ( 4) C 2 0.00024 1.34976 46. RY ( 5) C 2 0.00022 1.88756 47. RY ( 6) C 2 0.00010 2.37971 48. RY ( 7) C 2 0.00002 2.30554 49. RY ( 8) C 2 0.00000 3.54560 50. RY ( 9) C 2 0.00000 1.81844 51. RY (10) C 2 0.00000 2.22868 52. RY ( 1) C 3 0.00332 1.30015 53. RY ( 2) C 3 0.00175 0.74906 54. RY ( 3) C 3 0.00073 1.42573 55. RY ( 4) C 3 0.00019 1.30698 56. RY ( 5) C 3 0.00014 1.21960 57. RY ( 6) C 3 0.00007 2.41389 58. RY ( 7) C 3 0.00002 2.95883 59. RY ( 8) C 3 0.00001 2.80455 60. RY ( 9) C 3 0.00000 1.74207 61. RY (10) C 3 0.00000 2.36455 62. RY ( 1) C 4 0.00332 1.30015 63. RY ( 2) C 4 0.00175 0.74906 64. RY ( 3) C 4 0.00073 1.42573 65. RY ( 4) C 4 0.00019 1.30698 66. RY ( 5) C 4 0.00014 1.21960 67. RY ( 6) C 4 0.00007 2.41389 68. RY ( 7) C 4 0.00002 2.95883 69. RY ( 8) C 4 0.00001 2.80455 70. RY ( 9) C 4 0.00000 1.74207 71. RY (10) C 4 0.00000 2.36455 72. RY ( 1) C 5 0.00319 1.29268 73. RY ( 2) C 5 0.00164 0.71547 74. RY ( 3) C 5 0.00120 0.68227 75. RY ( 4) C 5 0.00024 1.34976 76. RY ( 5) C 5 0.00022 1.88756 77. RY ( 6) C 5 0.00010 2.37971 78. RY ( 7) C 5 0.00002 2.30554 79. RY ( 8) C 5 0.00000 3.54560 80. RY ( 9) C 5 0.00000 1.81844 81. RY (10) C 5 0.00000 2.22868 82. RY ( 1) H 6 0.00060 0.57930 83. RY ( 1) H 7 0.00067 0.57041 84. RY ( 1) H 8 0.00067 0.57041 85. RY ( 1) H 9 0.00060 0.57930 86. RY ( 1) H 10 0.00106 0.65472 87. RY ( 1) H 11 0.00106 0.65472 ------------------------------- Total Lewis 35.60122 ( 98.8923%) Valence non-Lewis 0.36394 ( 1.0110%) Rydberg non-Lewis 0.03483 ( 0.0968%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 5 S 1 10 S 1 11 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1650003 words of 99965045 available 21 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 39 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.39878, f(w)=0.95082 converged after 37 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.39878 0.02335 0.95082 0.96852 0.96852 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 1 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 1 0 0 3. C 0 2 0 1 0 0 0 1 0 0 0 4. C 0 0 1 0 2 0 1 0 0 0 0 5. C 1 0 0 2 0 1 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 9. H 0 1 0 0 0 0 0 0 0 0 0 10. H 1 0 0 0 0 0 0 0 0 0 0 11. H 1 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.93 2 3.43 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 3 3.43 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 4 1.11 C 1- C 2, ( C 1- H 10), ( C 2- C 3), C 3 5 1.11 C 1- C 5, ( C 1- H 10), ( C 4- C 5), C 4 6 1.11 C 1- C 2, ( C 1- H 11), ( C 2- C 3), C 3 7 1.11 C 1- C 5, ( C 1- H 11), ( C 4- C 5), C 4 8 0.47 ( C 1- C 2), C 2- C 3, ( C 3- H 8), H 8 9 0.47 ( C 1- C 5), C 4- C 5, ( C 4- H 7), H 7 10 0.42 ( C 1- C 2), C 1- C 5, ( C 5- H 6), H 6 11 0.42 C 1- C 2, ( C 1- C 5), ( C 2- H 9), H 9 12 0.36 C 1- C 2, ( C 1- H 10), ( C 2- C 3), H 10 13 0.36 C 1- C 2, ( C 1- H 11), ( C 2- C 3), H 11 14 0.36 C 1- C 5, ( C 1- H 10), ( C 4- C 5), H 10 15 0.36 C 1- C 5, ( C 1- H 11), ( C 4- C 5), H 11 16 0.35 C 1- C 2, ( C 1- C 5), ( C 2- H 9), C 5 17 0.35 ( C 1- C 2), C 1- C 5, ( C 5- H 6), C 2 18 0.34 ( C 1- C 2), C 2- C 3, ( C 3- H 8), C 1 19 0.34 ( C 1- C 5), C 4- C 5, ( C 4- H 7), C 1 20 0.34 ( C 2- C 3), ( C 3- C 4), C 2, C 3 21 0.34 ( C 3- C 4), ( C 4- C 5), C 4, C 5 22 0.22 C 3- C 4, ( C 3- H 8), ( C 4- C 5), C 5 23 0.22 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 2 24 0.21 ( C 2- C 3), ( C 3- C 4), C 3, C 4 25 0.21 ( C 3- C 4), ( C 4- C 5), C 3, C 4 26 0.21 C 2- C 3, ( C 2- H 9), ( C 3- C 4), C 4 27 0.21 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 28 0.17 C 2- C 3, ( C 2- H 9), ( C 3- C 4), H 9 29 0.17 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 30 0.15 ( C 2- C 3), C 3- C 4, ( C 4- H 7), H 7 31 0.15 C 3- C 4, ( C 3- H 8), ( C 4- C 5), H 8 32 0.15 ( C 2- C 3), ( C 3- H 8), C 3, H 8 33 0.15 ( C 4- C 5), ( C 4- H 7), C 4, H 7 34 0.14 ( C 2- C 3), ( C 2- H 9), C 2, H 9 35 0.14 ( C 4- C 5), ( C 5- H 6), C 5, H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0068 1.0213 0.0000 0.0000 1.0213 0.0000 0.0000 0.0000 0.0000 c --- 0.9590 0.0000 0.0000 0.9590 0.0000 0.0000 0.0000 0.0000 i --- 0.0623 0.0000 0.0000 0.0623 0.0000 0.0000 0.0000 0.0000 2. C t 1.0213 0.0447 1.9018 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 c 0.9590 --- 1.8826 0.0000 0.0000 0.0000 0.0000 0.0000 0.7517 i 0.0623 --- 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 3. C t 0.0000 1.9018 0.0333 1.0575 0.0000 0.0000 0.0000 0.9867 0.0000 c 0.0000 1.8826 --- 0.9864 0.0000 0.0000 0.0000 0.7474 0.0000 i 0.0000 0.0192 --- 0.0711 0.0000 0.0000 0.0000 0.2393 0.0000 4. C t 0.0000 0.0000 1.0575 0.0333 1.9018 0.0000 0.9867 0.0000 0.0000 c 0.0000 0.0000 0.9864 --- 1.8826 0.0000 0.7474 0.0000 0.0000 i 0.0000 0.0000 0.0711 --- 0.0192 0.0000 0.2393 0.0000 0.0000 5. C t 1.0213 0.0000 0.0000 1.9018 0.0447 0.9872 0.0000 0.0000 0.0000 c 0.9590 0.0000 0.0000 1.8826 --- 0.7517 0.0000 0.0000 0.0000 i 0.0623 0.0000 0.0000 0.0192 --- 0.2355 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9872 0.0073 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7517 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2355 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9867 0.0000 0.0000 0.0078 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7474 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2393 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9867 0.0000 0.0000 0.0000 0.0000 0.0078 0.0000 c 0.0000 0.0000 0.7474 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2393 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 c 0.0000 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 ---- ------ ------ 1. C t 0.9706 0.9706 c 0.7189 0.7189 i 0.2517 0.2517 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0073 0.0000 c --- 0.0000 i --- 0.0000 11. H t 0.0000 0.0073 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9837 3.3557 0.6280 2. C 3.9103 3.5933 0.3170 3. C 3.9460 3.6164 0.3296 4. C 3.9460 3.6164 0.3296 5. C 3.9103 3.5933 0.3170 6. H 0.9872 0.7517 0.2355 7. H 0.9867 0.7474 0.2393 8. H 0.9867 0.7474 0.2393 9. H 0.9872 0.7517 0.2355 10. H 0.9706 0.7189 0.2517 11. H 0.9706 0.7189 0.2517 $NRTSTR STR ! Wgt = 80.93% BOND S 1 2 S 1 5 S 1 10 S 1 11 D 2 3 S 2 9 S 3 4 S 3 8 D 4 5 S 4 7 S 5 6 END END $END Maximum scratch memory used by NBO was 1797497 words Maximum scratch memory used by G09NBO was 46897 words Read Unf file /scratch/webmo-13362/41259/Gau-9673.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H6 cyclopentadiene NAtoms= 11 NBasis= 87 NBsUse= 87 ICharg= 0 Multip= 1 NE= 36 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 11 LenBuf= 4000 N= 11 0 0 0 0 Recovered energy= -194.101057936 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C5H6\BESSELMAN\26-Nov-2016\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 5H6 cyclopentadiene\\0,1\C\C,1,1.506668711\C,2,1.348955766,1,109.06661 95\C,3,1.4696,2,109.3171789,1,0.,0\C,4,1.348955766,3,109.3171789,2,0., 0\H,5,1.084034287,4,126.9898145,3,180.,0\H,4,1.085351902,3,124.3729405 ,2,180.,0\H,3,1.085351902,2,126.3098807,1,180.,0\H,2,1.084034287,3,126 .9898145,4,180.,0\H,1,1.101209207,2,112.0187197,3,120.6991592,0\H,1,1. 101209207,2,112.0187197,3,-120.6991592,0\\Version=EM64L-G09RevD.01\Sta te=1-A'\HF=-194.1010579\RMSD=1.877e-09\Dipole=-0.1350757,0.,-0.1069975 \Quadrupole=1.2387833,-2.2391102,1.0003269,0.,0.507042,0.\PG=CS [SG(C5 H4),X(H2)]\\@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 33.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 26 11:35:35 2016.