Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610674/Gau-432.inp" -scrdir="/scratch/webmo-5066/610674/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 433. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C5H9(+1) -------- 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 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.309 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 -180. D3 -180. D4 -60. D5 60. D6 0. D7 0. D8 180. D9 -180. D10 -60. D11 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.619000 5 6 0 2.667358 0.000000 4.389000 6 1 0 2.468183 0.000000 5.460648 7 1 0 3.238930 -0.889981 4.125676 8 1 0 3.238930 0.889981 4.125676 9 1 0 0.389711 0.000000 4.164000 10 1 0 2.277647 0.000000 1.765000 11 1 0 -0.943968 0.000000 2.085000 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.856924 2.470008 1.309000 0.000000 5 C 5.135963 3.902768 2.470008 1.540000 0.000000 6 H 5.992546 4.632862 3.348684 2.163046 1.090000 7 H 5.320144 4.238921 2.778259 2.163046 1.090000 8 H 5.320144 4.238921 2.778259 2.163046 1.090000 9 H 4.182197 2.652782 2.080479 1.090000 2.288733 10 H 2.881475 2.288733 1.090000 2.080479 2.652782 11 H 2.288733 1.090000 2.288733 2.746057 4.283701 12 H 1.090000 2.163046 3.566881 4.629785 6.019788 13 H 1.090000 2.163046 2.934438 4.162114 5.292865 14 H 1.090000 2.163046 2.934438 4.162114 5.292865 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.449763 2.985227 2.985227 0.000000 10 H 3.700556 2.699800 2.699800 3.052786 0.000000 11 H 4.799768 4.738465 4.738465 2.470008 3.237468 12 H 6.792620 6.256762 6.256762 4.744017 3.931268 13 H 6.207279 5.544875 5.251416 4.615649 2.903948 14 H 6.207279 5.251416 5.544875 4.615649 2.903948 11 12 13 14 11 H 0.000000 12 H 2.449763 0.000000 13 H 2.985227 1.779963 0.000000 14 H 2.985227 1.779963 1.779963 0.000000 Stoichiometry C5H9(1+) Framework group CS[SG(C5H5),X(H4)] Deg. of freedom 23 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 -1.094301 -2.353436 0.000000 2 6 0 -1.094301 -0.813436 0.000000 3 6 0 0.239378 -0.043436 0.000000 4 6 0 0.239378 1.265564 -0.000000 5 6 0 1.573057 2.035564 -0.000000 6 1 0 1.373882 3.107212 -0.000000 7 1 0 2.144629 1.772240 0.889981 8 1 0 2.144629 1.772240 -0.889981 9 1 0 -0.704589 1.810564 -0.000000 10 1 0 1.183346 -0.588436 0.000000 11 1 0 -2.038269 -0.268436 -0.000000 12 1 0 -2.121963 -2.716769 0.000000 13 1 0 -0.580470 -2.716769 -0.889981 14 1 0 -0.580470 -2.716769 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1462938 2.0030288 1.8874652 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 **** There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 157.6663366494 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+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= 93 RedAO= T EigKep= 3.49D-03 NBF= 69 24 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 69 24 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=14625014. 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) = -195.625793103 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0113 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.50008 -10.44003 -10.41811 -10.38852 -10.36425 Alpha occ. eigenvalues -- -1.03434 -0.96653 -0.88576 -0.81125 -0.77116 Alpha occ. eigenvalues -- -0.68465 -0.64200 -0.62019 -0.60432 -0.59974 Alpha occ. eigenvalues -- -0.58486 -0.55777 -0.54908 -0.50180 Alpha virt. eigenvalues -- -0.33157 -0.17265 -0.08313 -0.06884 -0.05491 Alpha virt. eigenvalues -- -0.04289 -0.02813 -0.00824 0.00364 0.02678 Alpha virt. eigenvalues -- 0.03666 0.05041 0.05203 0.10675 0.15510 Alpha virt. eigenvalues -- 0.26918 0.32236 0.32517 0.35902 0.36673 Alpha virt. eigenvalues -- 0.37538 0.40114 0.41159 0.45209 0.49635 Alpha virt. eigenvalues -- 0.49992 0.53336 0.55593 0.57038 0.64004 Alpha virt. eigenvalues -- 0.68267 0.69155 0.69828 0.71299 0.72174 Alpha virt. eigenvalues -- 0.75002 0.76983 0.78274 0.80662 0.91391 Alpha virt. eigenvalues -- 0.92671 1.04415 1.14277 1.17320 1.18251 Alpha virt. eigenvalues -- 1.19648 1.24336 1.37288 1.49284 1.58224 Alpha virt. eigenvalues -- 1.64574 1.66720 1.68494 1.75521 1.80427 Alpha virt. eigenvalues -- 1.86326 1.94071 1.94675 1.97477 2.04118 Alpha virt. eigenvalues -- 2.05841 2.12735 2.14188 2.24172 2.25790 Alpha virt. eigenvalues -- 2.36925 2.44717 2.63330 2.71153 3.79970 Alpha virt. eigenvalues -- 3.91609 4.01441 4.11833 4.23685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.50008 -10.44003 -10.41811 -10.38852 -10.36425 1 1 C 1S 0.00085 -0.00002 -0.00005 0.99289 0.00002 2 2S -0.00010 -0.00007 -0.00000 0.05014 -0.00005 3 2PX 0.00007 -0.00002 -0.00002 0.00013 -0.00002 4 2PY -0.00023 -0.00000 -0.00006 0.00039 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00313 0.00043 -0.00033 -0.01701 0.00036 7 3PX -0.00013 0.00022 -0.00018 -0.00018 -0.00004 8 3PY 0.00176 0.00024 0.00003 -0.00134 0.00019 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00013 -0.00002 0.00004 -0.00914 -0.00001 11 4YY -0.00046 -0.00000 0.00002 -0.00930 -0.00001 12 4ZZ -0.00006 -0.00001 -0.00002 -0.00913 -0.00003 13 4XY 0.00005 0.00002 -0.00003 -0.00000 -0.00002 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 0.99298 -0.00007 -0.00146 -0.00106 -0.00002 17 2S 0.04800 -0.00010 -0.00025 -0.00018 -0.00012 18 2PX -0.00001 0.00001 -0.00018 0.00002 -0.00001 19 2PY 0.00001 -0.00004 -0.00007 0.00019 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01329 0.00010 0.00433 0.00433 0.00099 22 3PX -0.00107 -0.00007 0.00148 -0.00034 0.00073 23 3PY 0.00060 0.00037 0.00126 -0.00224 0.00065 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00895 0.00003 -0.00046 -0.00012 0.00003 26 4YY -0.00901 0.00003 -0.00022 -0.00045 -0.00003 27 4ZZ -0.00920 -0.00002 -0.00014 -0.00014 -0.00007 28 4XY -0.00008 0.00003 -0.00014 -0.00002 0.00004 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 0.00120 0.02346 0.99249 0.00006 0.00002 32 2S -0.00014 0.00057 0.04960 0.00003 -0.00010 33 2PX 0.00022 -0.00001 -0.00031 0.00003 -0.00012 34 2PY 0.00010 -0.00049 0.00037 0.00011 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00379 0.00541 -0.01585 -0.00145 -0.00017 37 3PX -0.00132 0.00072 0.00199 -0.00002 0.00095 38 3PY -0.00127 0.00222 -0.00178 -0.00134 0.00095 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00046 -0.00048 -0.00946 0.00007 0.00002 41 4YY -0.00029 -0.00061 -0.00905 -0.00009 0.00012 42 4ZZ -0.00018 -0.00038 -0.00961 -0.00003 -0.00006 43 4XY -0.00015 0.00002 -0.00005 -0.00001 -0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 0.99251 -0.02405 -0.00001 -0.00148 47 2S -0.00008 0.04931 -0.00181 -0.00012 -0.00018 48 2PX 0.00006 0.00002 -0.00001 0.00002 -0.00015 49 2PY -0.00000 -0.00046 0.00045 -0.00003 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00014 -0.01493 0.00650 0.00160 0.00376 52 3PX -0.00030 -0.00134 -0.00075 -0.00028 0.00166 53 3PY -0.00011 0.00133 -0.00268 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43 4XY 0.01507 44 4XZ 0.00119 45 4YZ 0.00271 46 4 C 1S 1.99207 47 2S 0.74357 48 2PX 0.77704 49 2PY 0.81242 50 2PZ 0.39125 51 3S 0.57171 52 3PX 0.27634 53 3PY 0.17372 54 3PZ 0.27862 55 4XX 0.00938 56 4YY 0.00394 57 4ZZ -0.02473 58 4XY 0.01365 59 4XZ 0.00242 60 4YZ 0.00731 61 5 C 1S 1.99184 62 2S 0.67908 63 2PX 0.67346 64 2PY 0.73628 65 2PZ 0.73355 66 3S 0.67170 67 3PX 0.26572 68 3PY 0.36217 69 3PZ 0.37649 70 4XX -0.00283 71 4YY 0.00600 72 4ZZ 0.00776 73 4XY 0.00653 74 4XZ 0.00732 75 4YZ 0.00279 76 6 H 1S 0.51956 77 2S 0.25747 78 7 H 1S 0.51211 79 2S 0.25320 80 8 H 1S 0.51211 81 2S 0.25320 82 9 H 1S 0.52207 83 2S 0.24948 84 10 H 1S 0.51880 85 2S 0.26072 86 11 H 1S 0.51689 87 2S 0.22349 88 12 H 1S 0.51760 89 2S 0.24647 90 13 H 1S 0.50643 91 2S 0.23722 92 14 H 1S 0.50643 93 2S 0.23722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133792 0.346844 -0.037069 0.002439 -0.000112 0.000001 2 C 0.346844 4.976796 0.436689 -0.012719 0.003498 -0.000153 3 C -0.037069 0.436689 4.907599 0.546899 -0.043906 0.003946 4 C 0.002439 -0.012719 0.546899 4.879362 0.360119 -0.023499 5 C -0.000112 0.003498 -0.043906 0.360119 5.117033 0.373923 6 H 0.000001 -0.000153 0.003946 -0.023499 0.373923 0.468707 7 H 0.000003 -0.000065 -0.006001 -0.026587 0.370796 -0.021069 8 H 0.000003 -0.000065 -0.006001 -0.026587 0.370796 -0.021069 9 H 0.000181 -0.006113 -0.051776 0.374257 -0.029797 -0.003865 10 H -0.000497 -0.035635 0.378435 -0.044046 -0.004527 0.000112 11 H -0.029919 0.356309 -0.034008 -0.000818 0.000022 0.000002 12 H 0.373352 -0.023898 0.002813 -0.000116 0.000001 -0.000000 13 H 0.364651 -0.023603 -0.003629 0.000002 0.000002 0.000000 14 H 0.364651 -0.023603 -0.003629 0.000002 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000003 0.000003 0.000181 -0.000497 -0.029919 0.373352 2 C -0.000065 -0.000065 -0.006113 -0.035635 0.356309 -0.023898 3 C -0.006001 -0.006001 -0.051776 0.378435 -0.034008 0.002813 4 C -0.026587 -0.026587 0.374257 -0.044046 -0.000818 -0.000116 5 C 0.370796 0.370796 -0.029797 -0.004527 0.000022 0.000001 6 H -0.021069 -0.021069 -0.003865 0.000112 0.000002 -0.000000 7 H 0.461944 -0.017581 0.002356 0.001510 0.000001 -0.000000 8 H -0.017581 0.461944 0.002356 0.001510 0.000001 -0.000000 9 H 0.002356 0.002356 0.476104 0.004248 0.003599 -0.000002 10 H 0.001510 0.001510 0.004248 0.474954 0.002150 0.000026 11 H 0.000001 0.000001 0.003599 0.002150 0.442408 -0.003681 12 H -0.000000 -0.000000 -0.000002 0.000026 -0.003681 0.456717 13 H -0.000001 0.000002 0.000002 0.000644 0.002155 -0.020570 14 H 0.000002 -0.000001 0.000002 0.000644 0.002155 -0.020570 13 14 1 C 0.364651 0.364651 2 C -0.023603 -0.023603 3 C -0.003629 -0.003629 4 C 0.000002 0.000002 5 C 0.000002 0.000002 6 H 0.000000 0.000000 7 H -0.000001 0.000002 8 H 0.000002 -0.000001 9 H 0.000002 0.000002 10 H 0.000644 0.000644 11 H 0.002155 0.002155 12 H -0.020570 -0.020570 13 H 0.437769 -0.013769 14 H -0.013769 0.437769 Mulliken charges: 1 1 C -0.518321 2 C 0.005719 3 C -0.090362 4 C -0.028707 5 C -0.517846 6 H 0.222965 7 H 0.234692 8 H 0.234692 9 H 0.228451 10 H 0.220473 11 H 0.259624 12 H 0.235929 13 H 0.256345 14 H 0.256345 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230299 2 C 0.265343 3 C 0.130112 4 C 0.199744 5 C 0.174503 Electronic spatial extent (au): = 649.5208 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2111 Y= -0.6906 Z= -0.0000 Tot= 1.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6957 YY= -13.3744 ZZ= -29.5511 XY= 6.9528 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1780 YY= 7.4993 ZZ= -8.6774 XY= 6.9528 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0546 YYY= -7.2723 ZZZ= -0.0000 XYY= -2.7649 XXY= 0.2796 XXZ= 0.0000 XZZ= 1.5008 YZZ= -2.0150 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.3182 YYYY= -439.7535 ZZZZ= -40.3410 XXXY= -117.1268 XXXZ= 0.0000 YYYX= -102.7681 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.9843 XXZZ= -47.1427 YYZZ= -90.5969 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.2329 N-N= 1.576663366494D+02 E-N=-7.586652752279D+02 KE= 1.934337546899D+02 Symmetry A' KE= 1.873446262337D+02 Symmetry A" KE= 6.089128456193D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.500082 15.889424 2 O -10.440035 15.880806 3 O -10.418109 15.879949 4 O -10.388521 15.881253 5 O -10.364246 15.881380 6 O -1.034339 1.525829 7 O -0.966534 1.438796 8 O -0.885763 1.416874 9 O -0.811250 1.473395 10 O -0.771163 1.186896 11 O -0.684650 1.126786 12 O -0.642004 1.247078 13 O -0.620194 0.962644 14 O -0.604322 1.232192 15 O -0.599741 0.966988 16 O -0.584857 1.154219 17 O -0.557767 1.103777 18 O -0.549075 1.353660 19 O -0.501799 1.114932 20 V -0.331573 1.309799 21 V -0.172646 1.355828 22 V -0.083127 0.962281 23 V -0.068838 1.102677 24 V -0.054915 1.086523 25 V -0.042885 1.249898 26 V -0.028131 1.054401 27 V -0.008240 1.376303 28 V 0.003644 0.957543 29 V 0.026782 1.007568 30 V 0.036662 1.096242 31 V 0.050413 1.737250 32 V 0.052031 1.457754 33 V 0.106748 1.271838 34 V 0.155096 1.316270 35 V 0.269182 1.728585 36 V 0.322363 1.995797 37 V 0.325166 1.698940 38 V 0.359015 1.937824 39 V 0.366734 1.854578 40 V 0.375377 1.931251 41 V 0.401141 2.210576 42 V 0.411585 1.662115 43 V 0.452085 2.145942 44 V 0.496346 2.162083 45 V 0.499918 1.952928 46 V 0.533359 2.208269 47 V 0.555930 2.173988 48 V 0.570381 2.415975 49 V 0.640043 2.613265 50 V 0.682670 2.462067 51 V 0.691546 2.522773 52 V 0.698277 2.592391 53 V 0.712987 2.545764 54 V 0.721738 2.389962 55 V 0.750021 2.469792 56 V 0.769831 2.649827 57 V 0.782738 2.496963 58 V 0.806616 2.461429 59 V 0.913909 2.243501 60 V 0.926706 2.262312 61 V 1.044150 2.358688 62 V 1.142767 2.519063 63 V 1.173197 2.372143 64 V 1.182510 2.395016 65 V 1.196481 2.580146 66 V 1.243364 2.615032 67 V 1.372878 2.775931 68 V 1.492836 3.064035 69 V 1.582240 3.039737 70 V 1.645740 3.153850 71 V 1.667200 3.155550 72 V 1.684943 3.321187 73 V 1.755208 3.141636 74 V 1.804275 3.352995 75 V 1.863257 3.290609 76 V 1.940713 3.536751 77 V 1.946749 3.412548 78 V 1.974771 3.599194 79 V 2.041178 3.565245 80 V 2.058407 3.660222 81 V 2.127346 3.658908 82 V 2.141877 3.742306 83 V 2.241720 3.914710 84 V 2.257902 3.764680 85 V 2.369250 4.183402 86 V 2.447170 4.318550 87 V 2.633304 4.860598 88 V 2.711528 4.538518 89 V 3.799700 10.001136 90 V 3.916088 10.144221 91 V 4.014409 10.147851 92 V 4.118333 10.174144 93 V 4.236852 10.161566 Total kinetic energy from orbitals= 1.934337546899D+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: C5H9(+1) Storage needed: 26642 in NPA, 35086 in NBO ( 104856480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.26294 2 C 1 S Val( 2S) 1.14520 -0.48591 3 C 1 S Ryd( 3S) 0.00036 1.03343 4 C 1 S Ryd( 4S) 0.00001 4.02214 5 C 1 px Val( 2p) 1.30331 -0.29330 6 C 1 px Ryd( 3p) 0.00314 0.48476 7 C 1 py Val( 2p) 1.04337 -0.28713 8 C 1 py Ryd( 3p) 0.00162 0.35678 9 C 1 pz Val( 2p) 1.26644 -0.29422 10 C 1 pz Ryd( 3p) 0.00027 0.43018 11 C 1 dxy Ryd( 3d) 0.00037 1.75870 12 C 1 dxz Ryd( 3d) 0.00081 1.83744 13 C 1 dyz Ryd( 3d) 0.00018 1.68546 14 C 1 dx2y2 Ryd( 3d) 0.00093 1.99667 15 C 1 dz2 Ryd( 3d) 0.00076 1.91601 16 C 2 S Cor( 1S) 1.99940 -10.38372 17 C 2 S Val( 2S) 1.11154 -0.52900 18 C 2 S Ryd( 3S) 0.00062 0.73978 19 C 2 S Ryd( 4S) 0.00001 3.88531 20 C 2 px Val( 2p) 1.12059 -0.28773 21 C 2 px Ryd( 3p) 0.00163 0.56016 22 C 2 py Val( 2p) 1.06353 -0.29189 23 C 2 py Ryd( 3p) 0.00357 0.60365 24 C 2 pz Val( 2p) 0.48071 -0.34543 25 C 2 pz Ryd( 3p) 0.00071 0.38297 26 C 2 dxy Ryd( 3d) 0.00128 1.97953 27 C 2 dxz Ryd( 3d) 0.00023 1.52066 28 C 2 dyz Ryd( 3d) 0.00051 1.58472 29 C 2 dx2y2 Ryd( 3d) 0.00081 1.99619 30 C 2 dz2 Ryd( 3d) 0.00045 1.87560 31 C 3 S Cor( 1S) 1.99886 -10.27596 32 C 3 S Val( 2S) 1.01053 -0.42257 33 C 3 S Ryd( 3S) 0.00158 0.76479 34 C 3 S Ryd( 4S) 0.00005 3.92121 35 C 3 px Val( 2p) 1.15123 -0.28517 36 C 3 px Ryd( 3p) 0.00448 0.81165 37 C 3 py Val( 2p) 1.12865 -0.28191 38 C 3 py Ryd( 3p) 0.00545 0.56903 39 C 3 pz Val( 2p) 1.02101 -0.32917 40 C 3 pz Ryd( 3p) 0.00017 0.41163 41 C 3 dxy Ryd( 3d) 0.00088 2.11117 42 C 3 dxz Ryd( 3d) 0.00023 1.56323 43 C 3 dyz Ryd( 3d) 0.00047 1.72124 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.18335 45 C 3 dz2 Ryd( 3d) 0.00045 1.99212 46 C 4 S Cor( 1S) 1.99893 -10.29165 47 C 4 S Val( 2S) 1.01546 -0.42372 48 C 4 S Ryd( 3S) 0.00147 0.81248 49 C 4 S Ryd( 4S) 0.00004 3.89392 50 C 4 px Val( 2p) 1.15940 -0.26655 51 C 4 px Ryd( 3p) 0.00493 0.79641 52 C 4 py Val( 2p) 1.10213 -0.25413 53 C 4 py Ryd( 3p) 0.00279 0.44092 54 C 4 pz Val( 2p) 0.65547 -0.31196 55 C 4 pz Ryd( 3p) 0.00063 0.40338 56 C 4 dxy Ryd( 3d) 0.00081 2.10578 57 C 4 dxz Ryd( 3d) 0.00029 1.56880 58 C 4 dyz Ryd( 3d) 0.00096 1.71558 59 C 4 dx2y2 Ryd( 3d) 0.00101 2.15331 60 C 4 dz2 Ryd( 3d) 0.00044 1.97921 61 C 5 S Cor( 1S) 1.99942 -10.23911 62 C 5 S Val( 2S) 1.13481 -0.45259 63 C 5 S Ryd( 3S) 0.00031 1.06347 64 C 5 S Ryd( 4S) 0.00001 4.04598 65 C 5 px Val( 2p) 1.09504 -0.25930 66 C 5 px Ryd( 3p) 0.00160 0.39412 67 C 5 py Val( 2p) 1.23434 -0.26498 68 C 5 py Ryd( 3p) 0.00323 0.49265 69 C 5 pz Val( 2p) 1.26397 -0.26765 70 C 5 pz Ryd( 3p) 0.00041 0.45302 71 C 5 dxy Ryd( 3d) 0.00060 1.90184 72 C 5 dxz Ryd( 3d) 0.00065 1.93469 73 C 5 dyz Ryd( 3d) 0.00042 1.63863 74 C 5 dx2y2 Ryd( 3d) 0.00067 1.91174 75 C 5 dz2 Ryd( 3d) 0.00073 1.94454 76 H 6 S Val( 1S) 0.72073 -0.04968 77 H 6 S Ryd( 2S) 0.00048 0.48461 78 H 7 S Val( 1S) 0.71028 -0.06486 79 H 7 S Ryd( 2S) 0.00052 0.48164 80 H 8 S Val( 1S) 0.71028 -0.06486 81 H 8 S Ryd( 2S) 0.00052 0.48164 82 H 9 S Val( 1S) 0.73985 -0.09795 83 H 9 S Ryd( 2S) 0.00098 0.40588 84 H 10 S Val( 1S) 0.72195 -0.08863 85 H 10 S Ryd( 2S) 0.00086 0.40972 86 H 11 S Val( 1S) 0.73689 -0.11469 87 H 11 S Ryd( 2S) 0.00075 0.37077 88 H 12 S Val( 1S) 0.71346 -0.06682 89 H 12 S Ryd( 2S) 0.00054 0.46846 90 H 13 S Val( 1S) 0.69175 -0.08063 91 H 13 S Ryd( 2S) 0.00042 0.46216 92 H 14 S Val( 1S) 0.69175 -0.08063 93 H 14 S Ryd( 2S) 0.00042 0.46216 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.76617 1.99940 4.75831 0.00845 6.76617 C 2 0.21441 1.99940 3.77637 0.00983 5.78559 C 3 -0.32486 1.99886 4.31142 0.01459 6.32486 C 4 0.05523 1.99893 3.93246 0.01338 5.94477 C 5 -0.73620 1.99942 4.72816 0.00862 6.73620 H 6 0.27879 0.00000 0.72073 0.00048 0.72121 H 7 0.28920 0.00000 0.71028 0.00052 0.71080 H 8 0.28920 0.00000 0.71028 0.00052 0.71080 H 9 0.25917 0.00000 0.73985 0.00098 0.74083 H 10 0.27720 0.00000 0.72195 0.00086 0.72280 H 11 0.26237 0.00000 0.73689 0.00075 0.73763 H 12 0.28600 0.00000 0.71346 0.00054 0.71400 H 13 0.30783 0.00000 0.69175 0.00042 0.69217 H 14 0.30783 0.00000 0.69175 0.00042 0.69217 ======================================================================= * Total * 1.00000 9.99602 27.94363 0.06035 38.00000 Natural Population -------------------------------------------------------- Core 9.99602 ( 99.9602% of 10) Valence 27.94363 ( 99.7987% of 28) Natural Minimal Basis 37.93965 ( 99.8412% of 38) Natural Rydberg Basis 0.06035 ( 0.1588% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.15)2p( 3.61)3p( 0.01) C 2 [core]2S( 1.11)2p( 2.66)3p( 0.01) C 3 [core]2S( 1.01)2p( 3.30)3p( 0.01) C 4 [core]2S( 1.02)2p( 2.92)3p( 0.01) C 5 [core]2S( 1.13)2p( 3.59)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.71) H 8 1S( 0.71) H 9 1S( 0.74) H 10 1S( 0.72) H 11 1S( 0.74) H 12 1S( 0.71) H 13 1S( 0.69) H 14 1S( 0.69) 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 36.72015 1.27985 5 13 0 1 1 2 0.62 2(2) 1.90 36.72015 1.27985 5 13 0 1 1 2 0.62 3(1) 1.80 36.72015 1.27985 5 13 0 1 1 2 0.62 4(2) 1.80 36.72015 1.27985 5 13 0 1 1 2 0.62 5(1) 1.70 36.72015 1.27985 5 13 0 1 1 2 0.62 6(2) 1.70 36.72015 1.27985 5 13 0 1 1 2 0.62 7(1) 1.60 37.32858 0.67142 5 14 0 0 0 1 0.36 8(2) 1.60 37.32858 0.67142 5 14 0 0 0 1 0.36 9(1) 1.50 37.32858 0.67142 5 14 0 0 0 1 0.36 10(2) 1.50 37.32858 0.67142 5 14 0 0 0 1 0.36 11(1) 1.60 37.32858 0.67142 5 14 0 0 0 1 0.36 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 9.99603 ( 99.960% of 10) Valence Lewis 27.33255 ( 97.616% of 28) ================== ============================ Total Lewis 37.32858 ( 98.233% of 38) ----------------------------------------------------- Valence non-Lewis 0.63328 ( 1.667% of 38) Rydberg non-Lewis 0.03815 ( 0.100% of 38) ================== ============================ Total non-Lewis 0.67142 ( 1.767% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99472) BD ( 1) C 1 - C 2 ( 48.29%) 0.6949* C 1 s( 24.02%)p 3.16( 75.92%)d 0.00( 0.06%) 0.0002 0.4898 -0.0162 -0.0002 -0.0038 -0.0072 0.8711 0.0183 0.0000 -0.0000 0.0005 0.0000 -0.0000 -0.0220 -0.0114 ( 51.71%) 0.7191* C 2 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5843 -0.0053 0.0010 -0.0059 -0.0208 -0.8109 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0102 2. (1.98985) BD ( 1) C 1 - H 12 ( 64.25%) 0.8016* C 1 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.06%) 0.0000 -0.5056 -0.0027 -0.0001 0.8130 -0.0146 0.2872 0.0126 -0.0000 0.0000 -0.0102 -0.0000 0.0000 -0.0178 0.0114 ( 35.75%) 0.5979* H 12 s(100.00%) -1.0000 -0.0003 3. (1.94743) BD ( 1) C 1 - H 13 ( 64.61%) 0.8038* C 1 s( 25.21%)p 2.96( 74.73%)d 0.00( 0.06%) -0.0000 0.5021 0.0047 0.0000 0.4111 -0.0082 -0.2799 -0.0177 -0.7068 0.0059 -0.0057 -0.0179 0.0051 0.0039 0.0134 ( 35.39%) 0.5949* H 13 s(100.00%) 1.0000 0.0002 4. (1.94743) BD ( 1) C 1 - H 14 ( 64.61%) 0.8038* C 1 s( 25.21%)p 2.96( 74.73%)d 0.00( 0.06%) -0.0000 0.5021 0.0047 0.0000 0.4111 -0.0082 -0.2799 -0.0177 0.7068 -0.0059 -0.0057 0.0179 -0.0051 0.0039 0.0134 ( 35.39%) 0.5949* H 14 s(100.00%) 1.0000 0.0002 5. (1.98599) BD ( 1) C 2 - C 3 ( 50.02%) 0.7072* C 2 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.05%) 0.0001 0.5759 -0.0042 0.0009 0.7070 0.0029 0.4097 0.0078 0.0000 0.0000 0.0170 0.0000 0.0000 0.0102 -0.0101 ( 49.98%) 0.7070* C 3 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.04%) -0.0001 0.5387 -0.0029 -0.0018 -0.7173 0.0125 -0.4410 -0.0157 0.0000 0.0000 0.0134 0.0000 0.0000 0.0118 -0.0110 6. (1.99030) BD ( 1) C 2 - H 11 ( 63.24%) 0.7953* C 2 s( 32.64%)p 2.06( 67.28%)d 0.00( 0.08%) 0.0002 -0.5712 -0.0069 0.0015 0.7064 0.0002 -0.4167 0.0119 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0122 0.0133 ( 36.76%) 0.6063* H 11 s(100.00%) -1.0000 -0.0020 7. (1.98900) BD ( 1) C 3 - C 4 ( 50.78%) 0.7126* C 3 s( 38.92%)p 1.57( 61.03%)d 0.00( 0.05%) 0.0000 0.6234 -0.0226 0.0013 -0.0121 0.0129 0.7805 0.0283 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0188 -0.0115 ( 49.22%) 0.7016* C 4 s( 37.93%)p 1.64( 62.02%)d 0.00( 0.06%) 0.0001 0.6154 -0.0237 0.0012 -0.0070 -0.0063 -0.7870 -0.0283 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0203 -0.0119 8. (1.63018) BD ( 2) C 3 - C 4 ( 61.55%) 0.7845* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0098 0.0000 -0.0135 0.0210 0.0000 0.0000 ( 38.45%) 0.6201* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0073 0.0000 -0.0027 -0.0373 0.0000 0.0000 9. (1.98084) BD ( 1) C 3 - H 10 ( 64.10%) 0.8006* C 3 s( 32.09%)p 2.11( 67.86%)d 0.00( 0.05%) -0.0004 0.5661 0.0200 -0.0001 0.6958 -0.0157 -0.4407 0.0034 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0107 -0.0130 ( 35.90%) 0.5992* H 10 s(100.00%) 1.0000 0.0028 10. (1.98345) BD ( 1) C 4 - C 5 ( 52.27%) 0.7229* C 4 s( 32.11%)p 2.11( 67.86%)d 0.00( 0.03%) -0.0001 0.5667 0.0030 0.0001 0.6981 -0.0223 0.4363 0.0163 0.0000 0.0000 0.0100 0.0000 0.0000 0.0102 -0.0103 ( 47.73%) 0.6909* C 5 s( 24.40%)p 3.10( 75.54%)d 0.00( 0.06%) 0.0003 0.4938 -0.0129 -0.0000 -0.7572 -0.0181 -0.4263 0.0020 0.0000 -0.0000 0.0182 0.0000 -0.0000 0.0102 -0.0110 11. (1.98076) BD ( 1) C 4 - H 9 ( 63.14%) 0.7946* C 4 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) 0.0004 -0.5475 -0.0165 0.0011 0.7148 -0.0246 -0.4332 -0.0103 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0134 0.0128 ( 36.86%) 0.6071* H 9 s(100.00%) -1.0000 -0.0030 12. (1.99167) BD ( 1) C 5 - H 6 ( 63.90%) 0.7993* C 5 s( 25.26%)p 2.96( 74.68%)d 0.00( 0.06%) -0.0000 0.5026 0.0009 -0.0002 -0.1518 0.0170 0.8506 -0.0058 0.0000 -0.0000 -0.0098 0.0000 -0.0000 -0.0181 -0.0114 ( 36.10%) 0.6009* H 6 s(100.00%) 1.0000 0.0000 13. (1.96047) BD ( 1) C 5 - H 7 ( 63.90%) 0.7994* C 5 s( 25.16%)p 2.97( 74.78%)d 0.00( 0.06%) -0.0000 0.5016 0.0042 0.0001 0.4483 0.0116 -0.2164 0.0169 0.7068 -0.0043 -0.0063 0.0145 -0.0124 0.0031 0.0130 ( 36.10%) 0.6009* H 7 s(100.00%) 1.0000 0.0003 14. (1.96047) BD ( 1) C 5 - H 8 ( 63.90%) 0.7994* C 5 s( 25.16%)p 2.97( 74.78%)d 0.00( 0.06%) -0.0000 0.5016 0.0042 0.0001 0.4483 0.0116 -0.2164 0.0169 -0.7068 0.0043 -0.0063 -0.0145 0.0124 0.0031 0.0130 ( 36.10%) 0.6009* H 8 s(100.00%) 1.0000 0.0003 15. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 16. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 17. (1.99887) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 18. (1.99894) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (0.48094) LP*( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0058 0.0000 0.0207 0.0054 0.0000 0.0000 21. (0.00290) RY*( 1) C 1 s( 0.30%)p99.99( 94.03%)d18.83( 5.66%) 0.0000 -0.0058 0.0545 -0.0012 -0.0225 -0.9641 -0.0017 -0.1014 -0.0000 0.0000 -0.2345 -0.0000 0.0000 -0.0233 0.0330 22. (0.00033) RY*( 2) C 1 s( 8.10%)p11.35( 91.89%)d 0.00( 0.01%) 0.0000 -0.0134 0.2635 -0.1066 -0.0023 0.1129 0.0334 -0.9513 -0.0000 0.0000 0.0086 -0.0000 0.0000 0.0042 -0.0029 23. (0.00030) RY*( 3) C 1 s( 0.00%)p 1.00( 62.01%)d 0.61( 37.99%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0129 0.7873 -0.0000 -0.0760 0.6117 0.0000 0.0000 24. (0.00001) RY*( 4) C 1 s( 98.95%)p 0.01( 1.05%)d 0.00( 0.00%) 25. (0.00001) RY*( 5) C 1 s( 92.64%)p 0.08( 7.36%)d 0.00( 0.00%) 26. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 27. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 28. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 37.64%)d 1.66( 62.36%) 29. (0.00000) RY*( 9) C 1 s( 0.01%)p99.99( 5.56%)d99.99( 94.43%) 30. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.83%) 31. (0.00419) RY*( 1) C 2 s( 5.49%)p16.08( 88.24%)d 1.14( 6.27%) -0.0000 0.0006 0.2342 0.0050 0.0184 0.3481 -0.0121 -0.8722 -0.0000 -0.0000 -0.1806 -0.0000 -0.0000 0.1718 0.0244 32. (0.00121) RY*( 2) C 2 s( 0.00%)p 1.00( 57.39%)d 0.74( 42.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.7575 0.0000 -0.1483 -0.6357 0.0000 0.0000 33. (0.00101) RY*( 3) C 2 s( 0.19%)p99.99( 79.21%)d99.99( 20.60%) 0.0000 -0.0100 0.0317 -0.0275 -0.0042 -0.8042 0.0123 -0.3811 -0.0000 -0.0000 0.4339 -0.0000 -0.0000 0.1185 -0.0604 34. (0.00036) RY*( 4) C 2 s( 75.05%)p 0.14( 10.83%)d 0.19( 14.12%) -0.0000 0.0000 0.8660 0.0235 0.0143 -0.2674 0.0009 0.1913 0.0000 0.0000 -0.3605 0.0000 0.0000 -0.0609 0.0871 35. (0.00013) RY*( 5) C 2 s( 18.65%)p 0.88( 16.39%)d 3.48( 64.96%) 0.0000 0.0096 0.4065 0.1455 -0.0215 0.3808 -0.0108 0.1352 0.0000 0.0000 0.7794 0.0000 0.0000 0.1582 0.1309 36. (0.00005) RY*( 6) C 2 s( 10.25%)p 0.37( 3.80%)d 8.38( 85.95%) 37. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 42.09%)d 1.38( 57.91%) 38. (0.00000) RY*( 8) C 2 s( 87.34%)p 0.01( 0.87%)d 0.13( 11.79%) 39. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 40. (0.00001) RY*(10) C 2 s( 3.08%)p 0.26( 0.79%)d31.23( 96.13%) 41. (0.00534) RY*( 1) C 3 s( 2.44%)p37.26( 90.91%)d 2.72( 6.65%) 0.0000 -0.0028 0.1543 0.0243 -0.0299 -0.7076 -0.0033 0.6384 0.0000 0.0000 -0.2372 0.0000 0.0000 0.1009 0.0042 42. (0.00390) RY*( 2) C 3 s( 2.79%)p33.12( 92.56%)d 1.66( 4.64%) -0.0000 0.0125 0.1667 -0.0046 -0.0086 -0.5923 0.0298 -0.7576 -0.0000 -0.0000 -0.1986 -0.0000 -0.0000 -0.0827 0.0111 43. (0.00039) RY*( 3) C 3 s( 89.60%)p 0.06( 5.21%)d 0.06( 5.18%) -0.0000 0.0024 0.9466 0.0063 -0.0100 0.2265 0.0269 -0.0012 0.0000 0.0000 0.0336 0.0000 0.0000 0.2246 -0.0164 44. (0.00009) RY*( 4) C 3 s( 0.00%)p 1.00( 40.04%)d 1.50( 59.96%) 45. (0.00009) RY*( 5) C 3 s( 36.20%)p 0.04( 1.50%)d 1.72( 62.30%) 46. (0.00004) RY*( 6) C 3 s( 0.00%)p 1.00( 51.79%)d 0.93( 48.21%) 47. (0.00004) RY*( 7) C 3 s( 14.16%)p 0.56( 7.97%)d 5.50( 77.87%) 48. (0.00001) RY*( 8) C 3 s( 52.34%)p 0.04( 1.99%)d 0.87( 45.68%) 49. (0.00001) RY*( 9) C 3 s( 2.43%)p 0.01( 0.03%)d40.14( 97.54%) 50. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 8.23%)d11.15( 91.77%) 51. (0.00453) RY*( 1) C 4 s( 4.90%)p17.62( 86.33%)d 1.79( 8.77%) 0.0000 0.0031 0.2203 0.0217 0.0377 0.9219 -0.0171 0.1080 0.0000 0.0000 -0.2931 0.0000 0.0000 0.0413 0.0066 52. (0.00177) RY*( 2) C 4 s( 5.64%)p16.56( 93.40%)d 0.17( 0.96%) -0.0000 0.0027 0.2292 -0.0622 -0.0076 -0.1490 -0.0354 0.9542 0.0000 0.0000 0.0388 0.0000 0.0000 -0.0887 -0.0140 53. (0.00120) RY*( 3) C 4 s( 0.00%)p 1.00( 54.84%)d 0.82( 45.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 0.7402 0.0000 0.5024 0.4463 0.0000 0.0000 54. (0.00052) RY*( 4) C 4 s( 54.87%)p 0.15( 8.30%)d 0.67( 36.84%) -0.0000 0.0015 0.7388 0.0532 0.0042 -0.2433 -0.0292 -0.1514 0.0000 0.0000 -0.1771 0.0000 0.0000 0.5794 0.0353 55. (0.00014) RY*( 5) C 4 s( 41.13%)p 0.08( 3.25%)d 1.35( 55.61%) 0.0000 0.0046 0.5171 0.3793 -0.0003 -0.0385 0.0122 -0.1758 -0.0000 -0.0000 0.1308 -0.0000 -0.0000 -0.7234 0.1254 56. (0.00003) RY*( 6) C 4 s( 27.65%)p 0.18( 4.88%)d 2.44( 67.47%) 57. (0.00000) RY*( 7) C 4 s( 0.00%)p 1.00( 31.52%)d 2.17( 68.48%) 58. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 13.78%)d 6.26( 86.22%) 59. (0.00000) RY*( 9) C 4 s( 61.96%)p 0.06( 3.81%)d 0.55( 34.23%) 60. (0.00001) RY*(10) C 4 s( 3.81%)p 0.06( 0.21%)d25.18( 95.98%) 61. (0.00304) RY*( 1) C 5 s( 1.66%)p55.86( 92.86%)d 3.30( 5.48%) 0.0000 -0.0099 0.1281 0.0105 -0.0102 -0.3230 0.0200 0.9076 -0.0000 0.0000 -0.1130 -0.0000 0.0000 0.2020 0.0347 62. (0.00053) RY*( 2) C 5 s( 0.00%)p 1.00( 70.10%)d 0.43( 29.90%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0113 0.8372 -0.0000 -0.4959 -0.2303 0.0000 0.0000 63. (0.00040) RY*( 3) C 5 s( 13.34%)p 6.45( 86.05%)d 0.05( 0.61%) -0.0000 -0.0131 0.3580 -0.0713 -0.0268 0.8902 -0.0115 0.2591 0.0000 0.0000 0.0476 0.0000 -0.0000 0.0616 0.0014 64. (0.00001) RY*( 4) C 5 s( 99.54%)p 0.00( 0.46%)d 0.00( 0.00%) 65. (0.00001) RY*( 5) C 5 s( 85.20%)p 0.17( 14.80%)d 0.00( 0.00%) 66. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 1.60%)d61.59( 98.40%) 67. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 26.01%)d 2.84( 73.99%) 68. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 3.96%)d24.25( 96.04%) 69. (0.00001) RY*( 9) C 5 s( 0.27%)p15.66( 4.20%)d99.99( 95.53%) 70. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 71. (0.00048) RY*( 1) H 6 s(100.00%) -0.0000 1.0000 72. (0.00052) RY*( 1) H 7 s(100.00%) -0.0003 1.0000 73. (0.00052) RY*( 1) H 8 s(100.00%) -0.0003 1.0000 74. (0.00099) RY*( 1) H 9 s(100.00%) -0.0030 1.0000 75. (0.00086) RY*( 1) H 10 s(100.00%) -0.0028 1.0000 76. (0.00075) RY*( 1) H 11 s(100.00%) -0.0020 1.0000 77. (0.00054) RY*( 1) H 12 s(100.00%) -0.0003 1.0000 78. (0.00042) RY*( 1) H 13 s(100.00%) -0.0002 1.0000 79. (0.00042) RY*( 1) H 14 s(100.00%) -0.0002 1.0000 80. (0.00242) BD*( 1) C 1 - C 2 ( 51.71%) 0.7191* C 1 s( 24.02%)p 3.16( 75.92%)d 0.00( 0.06%) 0.0002 0.4898 -0.0162 -0.0002 -0.0038 -0.0072 0.8711 0.0183 0.0000 -0.0000 0.0005 0.0000 -0.0000 -0.0220 -0.0114 ( 48.29%) -0.6949* C 2 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5843 -0.0053 0.0010 -0.0059 -0.0208 -0.8109 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0102 81. (0.00324) BD*( 1) C 1 - H 12 ( 35.75%) 0.5979* C 1 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.06%) -0.0000 0.5056 0.0027 0.0001 -0.8130 0.0146 -0.2872 -0.0126 0.0000 -0.0000 0.0102 0.0000 -0.0000 0.0178 -0.0114 ( 64.25%) -0.8016* H 12 s(100.00%) 1.0000 0.0003 82. (0.00384) BD*( 1) C 1 - H 13 ( 35.39%) 0.5949* C 1 s( 25.21%)p 2.96( 74.73%)d 0.00( 0.06%) 0.0000 -0.5021 -0.0047 -0.0000 -0.4111 0.0082 0.2799 0.0177 0.7068 -0.0059 0.0057 0.0179 -0.0051 -0.0039 -0.0134 ( 64.61%) -0.8038* H 13 s(100.00%) -1.0000 -0.0002 83. (0.00384) BD*( 1) C 1 - H 14 ( 35.39%) 0.5949* C 1 s( 25.21%)p 2.96( 74.73%)d 0.00( 0.06%) 0.0000 -0.5021 -0.0047 -0.0000 -0.4111 0.0082 0.2799 0.0177 -0.7068 0.0059 0.0057 -0.0179 0.0051 -0.0039 -0.0134 ( 64.61%) -0.8038* H 14 s(100.00%) -1.0000 -0.0002 84. (0.02093) BD*( 1) C 2 - C 3 ( 49.98%) 0.7070* C 2 s( 33.17%)p 2.01( 66.78%)d 0.00( 0.05%) -0.0001 -0.5759 0.0042 -0.0009 -0.7070 -0.0029 -0.4097 -0.0078 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 -0.0102 0.0101 ( 50.02%) -0.7072* C 3 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.04%) 0.0001 -0.5387 0.0029 0.0018 0.7173 -0.0125 0.4410 0.0157 -0.0000 -0.0000 -0.0134 -0.0000 -0.0000 -0.0118 0.0110 85. (0.00846) BD*( 1) C 2 - H 11 ( 36.76%) 0.6063* C 2 s( 32.64%)p 2.06( 67.28%)d 0.00( 0.08%) -0.0002 0.5712 0.0069 -0.0015 -0.7064 -0.0002 0.4167 -0.0119 -0.0000 -0.0000 -0.0221 -0.0000 -0.0000 0.0122 -0.0133 ( 63.24%) -0.7953* H 11 s(100.00%) 1.0000 0.0020 86. (0.01106) BD*( 1) C 3 - C 4 ( 49.22%) 0.7016* C 3 s( 38.92%)p 1.57( 61.03%)d 0.00( 0.05%) -0.0000 -0.6234 0.0226 -0.0013 0.0121 -0.0129 -0.7805 -0.0283 -0.0000 -0.0000 0.0018 -0.0000 -0.0000 0.0188 0.0115 ( 50.78%) -0.7126* C 4 s( 37.93%)p 1.64( 62.02%)d 0.00( 0.06%) -0.0001 -0.6154 0.0237 -0.0012 0.0070 0.0063 0.7870 0.0283 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0203 0.0119 87. (0.04773) BD*( 2) C 3 - C 4 ( 38.45%) 0.6201* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0098 -0.0000 0.0135 -0.0210 -0.0000 -0.0000 ( 61.55%) -0.7845* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 0.0073 -0.0000 0.0027 0.0373 -0.0000 -0.0000 88. (0.01687) BD*( 1) C 3 - H 10 ( 35.90%) 0.5992* C 3 s( 32.09%)p 2.11( 67.86%)d 0.00( 0.05%) 0.0004 -0.5661 -0.0200 0.0001 -0.6958 0.0157 0.4407 -0.0034 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 -0.0107 0.0130 ( 64.10%) -0.8006* H 10 s(100.00%) -1.0000 -0.0028 89. (0.00824) BD*( 1) C 4 - C 5 ( 47.73%) 0.6909* C 4 s( 32.11%)p 2.11( 67.86%)d 0.00( 0.03%) 0.0001 -0.5667 -0.0030 -0.0001 -0.6981 0.0223 -0.4363 -0.0163 -0.0000 -0.0000 -0.0100 -0.0000 -0.0000 -0.0102 0.0103 ( 52.27%) -0.7229* C 5 s( 24.40%)p 3.10( 75.54%)d 0.00( 0.06%) -0.0003 -0.4938 0.0129 0.0000 0.7572 0.0181 0.4263 -0.0020 -0.0000 0.0000 -0.0182 -0.0000 0.0000 -0.0102 0.0110 90. (0.01536) BD*( 1) C 4 - H 9 ( 36.86%) 0.6071* C 4 s( 30.00%)p 2.33( 69.94%)d 0.00( 0.06%) -0.0004 0.5475 0.0165 -0.0011 -0.7148 0.0246 0.4332 0.0103 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 0.0134 -0.0128 ( 63.14%) -0.7946* H 9 s(100.00%) 1.0000 0.0030 91. (0.00258) BD*( 1) C 5 - H 6 ( 36.10%) 0.6009* C 5 s( 25.26%)p 2.96( 74.68%)d 0.00( 0.06%) 0.0000 -0.5026 -0.0009 0.0002 0.1518 -0.0170 -0.8506 0.0058 -0.0000 0.0000 0.0098 -0.0000 0.0000 0.0181 0.0114 ( 63.90%) -0.7993* H 6 s(100.00%) -1.0000 -0.0000 92. (0.00388) BD*( 1) C 5 - H 7 ( 36.10%) 0.6009* C 5 s( 25.16%)p 2.97( 74.78%)d 0.00( 0.06%) 0.0000 -0.5016 -0.0042 -0.0001 -0.4483 -0.0116 0.2164 -0.0169 -0.7068 0.0043 0.0063 -0.0145 0.0124 -0.0031 -0.0130 ( 63.90%) -0.7994* H 7 s(100.00%) -1.0000 -0.0003 93. (0.00388) BD*( 1) C 5 - H 8 ( 36.10%) 0.6009* C 5 s( 25.16%)p 2.97( 74.78%)d 0.00( 0.06%) 0.0000 -0.5016 -0.0042 -0.0001 -0.4483 -0.0116 0.2164 -0.0169 0.7068 -0.0043 0.0063 0.0145 -0.0124 -0.0031 -0.0130 ( 63.90%) -0.7994* H 8 s(100.00%) -1.0000 -0.0003 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 90.0 90.0 -- -- -- 90.0 268.1 1.9 2. BD ( 1) C 1 - H 12 90.0 199.5 90.0 200.6 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 30.0 -- -- -- 90.0 212.9 2.9 8. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 10 90.0 330.0 90.0 327.3 2.7 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 30.0 90.0 33.8 3.8 90.0 208.7 1.3 11. BD ( 1) C 4 - H 9 90.0 150.0 90.0 147.3 2.7 -- -- -- 12. BD ( 1) C 5 - H 6 90.0 100.5 90.0 99.1 1.5 -- -- -- 20. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 1) C 3 1.35 1.76 0.043 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 3 - C 4 1.45 1.32 0.039 2. BD ( 1) C 1 - H 12 / 84. BD*( 1) C 2 - C 3 3.03 0.85 0.046 3. BD ( 1) C 1 - H 13 / 20. LP*( 1) C 2 7.09 0.35 0.050 3. BD ( 1) C 1 - H 13 / 32. RY*( 2) C 2 0.59 1.58 0.028 3. BD ( 1) C 1 - H 13 / 85. BD*( 1) C 2 - H 11 1.22 0.97 0.031 4. BD ( 1) C 1 - H 14 / 20. LP*( 1) C 2 7.09 0.35 0.050 4. BD ( 1) C 1 - H 14 / 32. RY*( 2) C 2 0.59 1.58 0.028 4. BD ( 1) C 1 - H 14 / 85. BD*( 1) C 2 - H 11 1.22 0.97 0.031 5. BD ( 1) C 2 - C 3 / 21. RY*( 1) C 1 1.07 1.42 0.035 5. BD ( 1) C 2 - C 3 / 51. RY*( 1) C 4 1.85 1.78 0.051 5. BD ( 1) C 2 - C 3 / 52. RY*( 2) C 4 0.85 1.36 0.030 5. BD ( 1) C 2 - C 3 / 81. BD*( 1) C 1 - H 12 0.91 1.14 0.029 5. BD ( 1) C 2 - C 3 / 86. BD*( 1) C 3 - C 4 1.52 1.34 0.040 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 4 - C 5 3.53 1.03 0.054 6. BD ( 1) C 2 - H 11 / 21. RY*( 1) C 1 0.72 1.35 0.028 6. BD ( 1) C 2 - H 11 / 41. RY*( 1) C 3 0.64 1.70 0.030 6. BD ( 1) C 2 - H 11 / 82. BD*( 1) C 1 - H 13 0.56 1.05 0.022 6. BD ( 1) C 2 - H 11 / 83. BD*( 1) C 1 - H 14 0.56 1.05 0.022 6. BD ( 1) C 2 - H 11 / 88. BD*( 1) C 3 - H 10 2.09 1.05 0.042 7. BD ( 1) C 3 - C 4 / 31. RY*( 1) C 2 1.97 1.79 0.053 7. BD ( 1) C 3 - C 4 / 61. RY*( 1) C 5 1.16 1.59 0.039 7. BD ( 1) C 3 - C 4 / 80. BD*( 1) C 1 - C 2 0.74 1.15 0.026 7. BD ( 1) C 3 - C 4 / 84. BD*( 1) C 2 - C 3 1.18 1.15 0.033 7. BD ( 1) C 3 - C 4 / 88. BD*( 1) C 3 - H 10 1.69 1.27 0.041 7. BD ( 1) C 3 - C 4 / 89. BD*( 1) C 4 - C 5 0.92 1.18 0.029 7. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 4 - H 9 0.93 1.27 0.031 8. BD ( 2) C 3 - C 4 / 20. LP*( 1) C 2 64.65 0.14 0.086 8. BD ( 2) C 3 - C 4 / 37. RY*( 7) C 2 0.71 1.58 0.033 8. BD ( 2) C 3 - C 4 / 87. BD*( 2) C 3 - C 4 2.69 0.32 0.029 8. BD ( 2) C 3 - C 4 / 92. BD*( 1) C 5 - H 7 0.87 0.78 0.026 8. BD ( 2) C 3 - C 4 / 93. BD*( 1) C 5 - H 8 0.87 0.78 0.026 9. BD ( 1) C 3 - H 10 / 31. RY*( 1) C 2 0.71 1.53 0.030 9. BD ( 1) C 3 - H 10 / 51. RY*( 1) C 4 1.05 1.67 0.037 9. BD ( 1) C 3 - H 10 / 85. BD*( 1) C 2 - H 11 1.49 1.00 0.035 9. BD ( 1) C 3 - H 10 / 86. BD*( 1) C 3 - C 4 2.12 1.22 0.045 9. BD ( 1) C 3 - H 10 / 90. BD*( 1) C 4 - H 9 4.44 1.01 0.060 10. BD ( 1) C 4 - C 5 / 41. RY*( 1) C 3 1.99 1.72 0.052 10. BD ( 1) C 4 - C 5 / 84. BD*( 1) C 2 - C 3 5.65 0.96 0.066 10. BD ( 1) C 4 - C 5 / 86. BD*( 1) C 3 - C 4 1.66 1.28 0.041 11. BD ( 1) C 4 - H 9 / 42. RY*( 2) C 3 1.98 1.39 0.047 11. BD ( 1) C 4 - H 9 / 61. RY*( 1) C 5 0.66 1.34 0.027 11. BD ( 1) C 4 - H 9 / 84. BD*( 1) C 2 - C 3 0.56 0.90 0.020 11. BD ( 1) C 4 - H 9 / 86. BD*( 1) C 3 - C 4 1.08 1.23 0.033 11. BD ( 1) C 4 - H 9 / 88. BD*( 1) C 3 - H 10 5.42 1.01 0.066 12. BD ( 1) C 5 - H 6 / 86. BD*( 1) C 3 - C 4 2.78 1.16 0.051 13. BD ( 1) C 5 - H 7 / 53. RY*( 3) C 4 0.62 1.64 0.029 13. BD ( 1) C 5 - H 7 / 87. BD*( 2) C 3 - C 4 3.67 0.52 0.039 13. BD ( 1) C 5 - H 7 / 90. BD*( 1) C 4 - H 9 1.40 0.96 0.033 14. BD ( 1) C 5 - H 8 / 53. RY*( 3) C 4 0.62 1.64 0.029 14. BD ( 1) C 5 - H 8 / 87. BD*( 2) C 3 - C 4 3.67 0.52 0.039 14. BD ( 1) C 5 - H 8 / 90. BD*( 1) C 4 - H 9 1.40 0.96 0.033 15. CR ( 1) C 1 / 31. RY*( 1) C 2 0.69 11.06 0.078 15. CR ( 1) C 1 / 77. RY*( 1) H 12 0.54 10.73 0.068 15. CR ( 1) C 1 / 78. RY*( 1) H 13 0.64 10.72 0.074 15. CR ( 1) C 1 / 79. RY*( 1) H 14 0.64 10.72 0.074 16. CR ( 1) C 2 / 22. RY*( 2) C 1 1.34 10.82 0.107 16. CR ( 1) C 2 / 42. RY*( 2) C 3 0.80 11.04 0.084 16. CR ( 1) C 2 / 76. RY*( 1) H 11 0.72 10.75 0.079 17. CR ( 1) C 3 / 33. RY*( 3) C 2 0.91 11.10 0.090 17. CR ( 1) C 3 / 52. RY*( 2) C 4 3.43 10.79 0.172 17. CR ( 1) C 3 / 75. RY*( 1) H 10 0.57 10.68 0.070 17. CR ( 1) C 3 / 86. BD*( 1) C 3 - C 4 1.52 10.77 0.115 17. CR ( 1) C 3 / 89. BD*( 1) C 4 - C 5 0.67 10.46 0.075 17. CR ( 1) C 3 / 90. BD*( 1) C 4 - H 9 0.71 10.56 0.078 18. CR ( 1) C 4 / 41. RY*( 1) C 3 0.77 11.21 0.083 18. CR ( 1) C 4 / 42. RY*( 2) C 3 2.21 10.94 0.139 18. CR ( 1) C 4 / 43. RY*( 3) C 3 0.70 11.14 0.079 18. CR ( 1) C 4 / 63. RY*( 3) C 5 1.15 10.80 0.100 18. CR ( 1) C 4 / 74. RY*( 1) H 9 0.56 10.70 0.069 18. CR ( 1) C 4 / 84. BD*( 1) C 2 - C 3 0.90 10.45 0.087 18. CR ( 1) C 4 / 86. BD*( 1) C 3 - C 4 1.36 10.78 0.109 18. CR ( 1) C 4 / 88. BD*( 1) C 3 - H 10 0.82 10.57 0.083 19. CR ( 1) C 5 / 51. RY*( 1) C 4 0.51 11.17 0.067 19. CR ( 1) C 5 / 71. RY*( 1) H 6 0.52 10.72 0.067 19. CR ( 1) C 5 / 72. RY*( 1) H 7 0.58 10.72 0.070 19. CR ( 1) C 5 / 73. RY*( 1) H 8 0.58 10.72 0.070 20. LP*( 1) C 2 / 82. BD*( 1) C 1 - H 13 1.44 0.62 0.054 20. LP*( 1) C 2 / 83. BD*( 1) C 1 - H 14 1.44 0.62 0.054 20. LP*( 1) C 2 / 87. BD*( 2) C 3 - C 4 8.07 0.19 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H9) 1. BD ( 1) C 1 - C 2 1.99472 -0.83297 86(v),41(v) 2. BD ( 1) C 1 - H 12 1.98985 -0.69220 84(v) 3. BD ( 1) C 1 - H 13 1.94743 -0.69954 20(v),85(v),32(v) 4. BD ( 1) C 1 - H 14 1.94743 -0.69954 20(v),85(v),32(v) 5. BD ( 1) C 2 - C 3 1.98599 -0.84655 89(v),51(v),86(g),21(v) 81(v),52(v) 6. BD ( 1) C 2 - H 11 1.99030 -0.77707 88(v),21(v),41(v),82(v) 83(v) 7. BD ( 1) C 3 - C 4 1.98900 -0.99068 31(v),88(g),84(g),61(v) 90(g),89(g),80(v) 8. BD ( 2) C 3 - C 4 1.63018 -0.48173 20(v),87(g),92(v),93(v) 37(v) 9. BD ( 1) C 3 - H 10 1.98084 -0.73154 90(v),86(g),85(v),51(v) 31(v) 10. BD ( 1) C 4 - C 5 1.98345 -0.79541 84(v),41(v),86(g) 11. BD ( 1) C 4 - H 9 1.98076 -0.73703 88(v),42(v),86(g),61(v) 84(v) 12. BD ( 1) C 5 - H 6 1.99167 -0.66937 86(v) 13. BD ( 1) C 5 - H 7 1.96047 -0.67704 87(v),90(v),53(v) 14. BD ( 1) C 5 - H 8 1.96047 -0.67704 87(v),90(v),53(v) 15. CR ( 1) C 1 1.99940 -10.26290 31(v),78(v),79(v),77(v) 16. CR ( 1) C 2 1.99940 -10.38380 22(v),42(v),76(v) 17. CR ( 1) C 3 1.99887 -10.27641 52(v),86(g),33(v),90(v) 89(v),75(v) 18. CR ( 1) C 4 1.99894 -10.29206 42(v),86(g),63(v),84(v) 88(v),41(v),43(v),74(v) 19. CR ( 1) C 5 1.99942 -10.23896 72(v),73(v),71(v),51(v) 20. LP*( 1) C 2 0.48094 -0.34478 87(v),82(v),83(v) 21. RY*( 1) C 1 0.00290 0.57756 22. RY*( 2) C 1 0.00033 0.43547 23. RY*( 3) C 1 0.00030 0.95420 24. RY*( 4) C 1 0.00001 3.98843 25. RY*( 5) C 1 0.00001 0.97645 26. RY*( 6) C 1 0.00001 1.96327 27. RY*( 7) C 1 0.00000 1.79591 28. RY*( 8) C 1 0.00000 1.19937 29. RY*( 9) C 1 0.00000 1.71058 30. RY*( 10) C 1 0.00000 1.90123 31. RY*( 1) C 2 0.00419 0.80032 32. RY*( 2) C 2 0.00121 0.88433 33. RY*( 3) C 2 0.00101 0.82342 34. RY*( 4) C 2 0.00036 0.88589 35. RY*( 5) C 2 0.00013 1.51468 36. RY*( 6) C 2 0.00005 2.08074 37. RY*( 7) C 2 0.00001 1.10241 38. RY*( 8) C 2 0.00000 3.58174 39. RY*( 9) C 2 0.00000 1.50097 40. RY*( 10) C 2 0.00001 1.94125 41. RY*( 1) C 3 0.00534 0.92290 42. RY*( 2) C 3 0.00390 0.65269 43. RY*( 3) C 3 0.00039 0.85055 44. RY*( 4) C 3 0.00009 1.17669 45. RY*( 5) C 3 0.00009 2.49202 46. RY*( 6) C 3 0.00004 1.06327 47. RY*( 7) C 3 0.00004 2.21632 48. RY*( 8) C 3 0.00001 3.12736 49. RY*( 9) C 3 0.00001 2.07202 50. RY*( 10) C 3 0.00000 1.45604 51. RY*( 1) C 4 0.00453 0.93419 52. RY*( 2) C 4 0.00177 0.51103 53. RY*( 3) C 4 0.00120 0.96160 54. RY*( 4) C 4 0.00052 1.28507 55. RY*( 5) C 4 0.00014 1.71093 56. RY*( 6) C 4 0.00003 2.57913 57. RY*( 7) C 4 0.00000 1.24033 58. RY*( 8) C 4 0.00000 1.48408 59. RY*( 9) C 4 0.00000 3.10393 60. RY*( 10) C 4 0.00001 2.03862 61. RY*( 1) C 5 0.00304 0.60422 62. RY*( 2) C 5 0.00053 0.86189 63. RY*( 3) C 5 0.00040 0.50332 64. RY*( 4) C 5 0.00001 4.02372 65. RY*( 5) C 5 0.00001 0.95158 66. RY*( 6) C 5 0.00001 1.88918 67. RY*( 7) C 5 0.00000 1.49135 68. RY*( 8) C 5 0.00000 1.66903 69. RY*( 9) C 5 0.00001 1.83823 70. RY*( 10) C 5 0.00000 1.92991 71. RY*( 1) H 6 0.00048 0.48459 72. RY*( 1) H 7 0.00052 0.48149 73. RY*( 1) H 8 0.00052 0.48149 74. RY*( 1) H 9 0.00099 0.40426 75. RY*( 1) H 10 0.00086 0.40818 76. RY*( 1) H 11 0.00075 0.36967 77. RY*( 1) H 12 0.00054 0.46828 78. RY*( 1) H 13 0.00042 0.46205 79. RY*( 1) H 14 0.00042 0.46205 80. BD*( 1) C 1 - C 2 0.00242 0.15582 81. BD*( 1) C 1 - H 12 0.00324 0.28979 82. BD*( 1) C 1 - H 13 0.00384 0.27628 83. BD*( 1) C 1 - H 14 0.00384 0.27628 84. BD*( 1) C 2 - C 3 0.02093 0.16100 85. BD*( 1) C 2 - H 11 0.00846 0.27000 86. BD*( 1) C 3 - C 4 0.01106 0.48911 87. BD*( 2) C 3 - C 4 0.04773 -0.15756 88. BD*( 1) C 3 - H 10 0.01687 0.27570 89. BD*( 1) C 4 - C 5 0.00824 0.18715 90. BD*( 1) C 4 - H 9 0.01536 0.28028 91. BD*( 1) C 5 - H 6 0.00258 0.30941 92. BD*( 1) C 5 - H 7 0.00388 0.29624 93. BD*( 1) C 5 - H 8 0.00388 0.29624 ------------------------------- Total Lewis 37.32858 ( 98.2331%) Valence non-Lewis 0.63328 ( 1.6665%) Rydberg non-Lewis 0.03815 ( 0.1004%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C5H9(1+)\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C5H9(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\C,3,1.309,2,120.,1,-180., 0\C,4,1.54,3,120.,2,-180.,0\H,5,1.09,4,109.47122063,3,-180.,0\H,5,1.09 ,4,109.47122063,3,-60.,0\H,5,1.09,4,109.47122063,3,60.,0\H,4,1.09,5,12 0.,6,0.,0\H,3,1.09,2,120.,1,0.,0\H,2,1.09,1,120.,3,180.,0\H,1,1.09,2,1 09.47122063,3,-180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109. 47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-195.6257931\ RMSD=4.521e-09\Dipole=-0.4764661,0.,-0.2717199\Quadrupole=0.8758385,-6 .4514077,5.5755691,0.,5.169206,0.\PG=CS [SG(C5H5),X(H4)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:04:11 2019.