Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385052/Gau-157336.inp" -scrdir="/scratch/webmo-1704971/385052/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 157337. Copyright (c) 1988-2019, 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). 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 16, Revision C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --------------------- C3H5O(+1) propynylium --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.55787 B2 1.08916 B3 1.08822 B4 1.08822 B5 1.43045 B6 1.11551 B7 1.09949 B8 1.09949 A1 106.32356 A2 111.07054 A3 111.07054 A4 111.75914 A5 142.41227 A6 112.58797 A7 112.58797 D1 118.50732 D2 -118.50732 D3 180. D4 180. D5 61.03374 D6 -61.03374 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 1.557871 3 1 0 1.045254 0.000000 1.863991 4 1 0 -0.484651 0.892344 1.949105 5 1 0 -0.484651 -0.892344 1.949105 6 6 0 -1.328531 0.000000 -0.530276 7 8 0 -2.377126 0.000000 -0.910829 8 1 0 0.491630 -0.888157 -0.422315 9 1 0 0.491630 0.888157 -0.422315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557871 0.000000 3 H 2.137058 1.089158 0.000000 4 H 2.197766 1.088223 1.773170 0.000000 5 H 2.197766 1.088223 1.773170 1.784688 0.000000 6 C 1.430450 2.474945 3.371553 2.766901 2.766901 7 O 2.545651 3.427128 4.405940 3.543581 3.543581 8 H 1.099487 2.225232 2.514461 3.122009 2.564522 9 H 1.099487 2.225232 2.514461 2.564522 3.122009 6 7 8 9 6 C 0.000000 7 O 1.115514 0.000000 8 H 2.028168 3.042570 0.000000 9 H 2.028168 3.042570 1.776314 0.000000 Stoichiometry C3H5O(1+) Framework group CS[SG(C3HO),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741604 -0.405732 -0.000000 2 6 0 -0.196231 -1.649688 -0.000000 3 1 0 0.454117 -2.523365 -0.000000 4 1 0 -0.818746 -1.670329 0.892344 5 1 0 -0.818746 -1.670329 -0.892344 6 6 0 0.000000 0.817465 0.000000 7 8 0 -0.608208 1.752588 0.000000 8 1 0 1.388402 -0.364475 -0.888157 9 1 0 1.388402 -0.364475 0.888157 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0885267 4.6172405 4.1519347 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 101 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 110.0226973259 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 138 RedAO= T EigKep= 5.67D-05 NBF= 93 45 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 93 45 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (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=69395109. 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. SCF Done: E(RB3LYP) = -192.307633566 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (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 -- -19.50975 -10.60815 -10.47470 -10.39400 -1.45016 Alpha occ. eigenvalues -- -1.07893 -0.91131 -0.82277 -0.77352 -0.77203 Alpha occ. eigenvalues -- -0.74408 -0.69336 -0.63421 -0.60611 -0.59707 Alpha virt. eigenvalues -- -0.30232 -0.30045 -0.19739 -0.13064 -0.12892 Alpha virt. eigenvalues -- -0.12512 -0.10006 -0.08360 -0.07204 -0.06953 Alpha virt. eigenvalues -- -0.06532 -0.06208 -0.04612 -0.03197 -0.02822 Alpha virt. eigenvalues -- 0.00041 0.02038 0.02902 0.03812 0.07868 Alpha virt. eigenvalues -- 0.08429 0.10197 0.11881 0.12543 0.13981 Alpha virt. eigenvalues -- 0.19022 0.21418 0.21620 0.25978 0.27229 Alpha virt. eigenvalues -- 0.29703 0.31444 0.33819 0.34564 0.38410 Alpha virt. eigenvalues -- 0.39672 0.39957 0.40242 0.41702 0.46340 Alpha virt. eigenvalues -- 0.49421 0.50904 0.53020 0.55102 0.62604 Alpha virt. eigenvalues -- 0.62990 0.67438 0.69450 0.78436 0.81479 Alpha virt. eigenvalues -- 0.84225 0.84568 0.86730 0.92590 0.95901 Alpha virt. eigenvalues -- 0.98529 1.00071 1.04313 1.12194 1.15495 Alpha virt. eigenvalues -- 1.25057 1.31560 1.32088 1.43198 1.45614 Alpha virt. eigenvalues -- 1.50696 1.53492 1.61472 1.70097 1.79184 Alpha virt. eigenvalues -- 1.87524 1.89341 1.92424 1.95914 1.99335 Alpha virt. eigenvalues -- 2.05325 2.09371 2.14381 2.15533 2.18822 Alpha virt. eigenvalues -- 2.22361 2.31991 2.39813 2.45657 2.50011 Alpha virt. eigenvalues -- 2.53448 2.57079 2.60332 2.60415 2.77869 Alpha virt. eigenvalues -- 2.89444 2.91813 2.94279 2.96231 3.02642 Alpha virt. eigenvalues -- 3.06135 3.10420 3.18535 3.19069 3.20800 Alpha virt. eigenvalues -- 3.25009 3.26153 3.29675 3.32125 3.42194 Alpha virt. eigenvalues -- 3.51635 3.95472 4.01296 4.01326 4.08712 Alpha virt. eigenvalues -- 4.16805 4.77296 4.78682 5.74785 6.41291 Alpha virt. eigenvalues -- 6.41779 6.81113 6.82851 6.92603 23.61111 Alpha virt. eigenvalues -- 23.74580 23.94067 49.72374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.50975 -10.60815 -10.47470 -10.39400 -1.45016 1 1 C 1S 0.00001 0.00079 0.56298 -0.00068 -0.00316 2 2S -0.00005 0.00088 0.46303 -0.00065 -0.00456 3 2PX 0.00013 -0.00045 -0.00068 -0.00024 -0.00288 4 2PY -0.00022 0.00068 0.00071 -0.00031 0.00455 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00214 0.02200 0.00059 0.00788 7 3PX -0.00087 0.00245 0.00066 0.00031 0.00271 8 3PY 0.00151 -0.00338 0.00213 0.00013 -0.00400 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.02245 0.00468 -0.01426 0.00607 -0.06688 11 4PX -0.00429 0.00003 0.00470 -0.00032 0.01399 12 4PY 0.00807 0.00108 -0.00208 -0.00020 -0.02493 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00882 0.01778 0.01280 0.01629 0.09157 15 5PX 0.00069 -0.00277 -0.00318 -0.00260 -0.01067 16 5PY -0.00521 0.00323 0.00274 0.00046 0.02665 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00008 0.00016 -0.00004 -0.00007 0.00020 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00001 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-0.00000 -0.00000 -0.00183 0.00000 -0.00000 117 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 119 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 120 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 121 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 124 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 125 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 126 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 127 8 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00001 128 2S -0.00001 0.00001 -0.00001 0.00007 -0.00020 129 3S -0.00012 0.00025 -0.00012 -0.00057 -0.00052 130 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 132 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 133 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00001 134 2S -0.00001 0.00001 -0.00001 0.00007 -0.00020 135 3S -0.00012 0.00025 -0.00012 -0.00057 -0.00052 136 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 138 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 111 112 113 114 115 111 4PY 0.09330 112 4PZ 0.00000 0.15943 113 5S 0.00000 0.00000 0.02779 114 5PX 0.00000 -0.00000 0.00000 0.00209 115 5PY -0.00715 -0.00000 0.00000 -0.00000 0.00342 116 5PZ -0.00000 -0.00406 0.00000 0.00000 0.00000 117 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 118 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 119 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 120 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 121 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 122 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 123 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 124 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 125 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 126 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 127 8 H 1S 0.00001 -0.00001 0.00004 -0.00002 0.00016 128 2S 0.00018 -0.00025 0.00031 -0.00001 0.00064 129 3S 0.00077 -0.00045 -0.00024 0.00014 -0.00001 130 4PX -0.00000 -0.00001 -0.00000 0.00000 -0.00001 131 4PY 0.00000 -0.00000 0.00001 -0.00002 -0.00000 132 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00001 133 9 H 1S 0.00001 -0.00001 0.00004 -0.00002 0.00016 134 2S 0.00018 -0.00025 0.00031 -0.00001 0.00064 135 3S 0.00077 -0.00045 -0.00024 0.00014 -0.00001 136 4PX -0.00000 -0.00001 -0.00000 0.00000 -0.00001 137 4PY 0.00000 -0.00000 0.00001 -0.00002 -0.00000 138 4PZ 0.00000 -0.00000 0.00000 -0.00000 0.00001 116 117 118 119 120 116 5PZ 0.00104 117 6D 0 0.00000 0.00015 118 6D+1 0.00000 -0.00000 0.00007 119 6D-1 0.00000 -0.00000 -0.00000 0.00017 120 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00027 121 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 122 7D 0 0.00000 0.00007 0.00000 0.00000 0.00000 123 7D+1 0.00000 0.00000 0.00011 -0.00000 0.00000 124 7D-1 0.00000 0.00000 -0.00000 0.00026 0.00000 125 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00034 126 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 127 8 H 1S -0.00011 0.00000 -0.00000 -0.00000 0.00000 128 2S -0.00044 0.00000 -0.00000 -0.00000 0.00000 129 3S -0.00015 0.00000 -0.00000 -0.00000 0.00000 130 4PX -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 131 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 133 9 H 1S -0.00011 0.00000 -0.00000 -0.00000 0.00000 134 2S -0.00044 0.00000 -0.00000 -0.00000 0.00000 135 3S -0.00015 0.00000 -0.00000 -0.00000 0.00000 136 4PX -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 137 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 122 123 124 125 121 6D-2 0.00040 122 7D 0 -0.00000 0.00018 123 7D+1 0.00000 0.00000 0.00084 124 7D-1 0.00000 0.00000 -0.00000 0.00199 125 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00241 126 7D-2 0.00024 -0.00000 0.00000 0.00000 0.00000 127 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 128 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 129 3S 0.00000 0.00000 -0.00000 -0.00001 0.00000 130 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 131 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 132 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 133 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 134 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 135 3S 0.00000 0.00000 -0.00000 -0.00001 0.00000 136 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 137 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 127 128 129 130 126 7D-2 0.00090 127 8 H 1S 0.00000 0.07823 128 2S -0.00000 0.07734 0.15407 129 3S -0.00001 0.00539 0.01713 0.00930 130 4PX -0.00000 0.00000 0.00000 0.00000 0.00090 131 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 132 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 133 9 H 1S 0.00000 -0.00000 -0.00044 -0.00175 0.00000 134 2S -0.00000 -0.00044 -0.00362 -0.00647 0.00000 135 3S -0.00001 -0.00175 -0.00647 -0.00290 0.00000 136 4PX -0.00000 0.00000 0.00000 0.00000 -0.00001 137 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ -0.00000 0.00005 0.00044 -0.00013 0.00000 131 132 133 134 135 131 4PY 0.00022 132 4PZ 0.00000 0.00114 133 9 H 1S 0.00000 0.00005 0.07823 134 2S 0.00000 0.00044 0.07734 0.15407 135 3S 0.00000 -0.00013 0.00539 0.01713 0.00930 136 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 138 4PZ -0.00000 0.00008 0.00000 0.00000 0.00000 136 137 138 136 4PX 0.00090 137 4PY 0.00000 0.00022 138 4PZ 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 C 1S 1.10324 2 2S 0.88520 3 2PX 0.21972 4 2PY 0.19374 5 2PZ 0.23735 6 3S 0.76184 7 3PX 0.51348 8 3PY 0.47614 9 3PZ 0.53308 10 4S 0.45283 11 4PX 0.27037 12 4PY 0.17346 13 4PZ 0.28327 14 5S 0.08628 15 5PX -0.03354 16 5PY -0.00379 17 5PZ 0.00211 18 6D 0 0.00308 19 6D+1 0.00313 20 6D-1 0.00106 21 6D+2 0.00244 22 6D-2 0.00465 23 7D 0 0.00755 24 7D+1 0.01549 25 7D-1 0.01981 26 7D+2 0.03058 27 7D-2 0.01627 28 2 C 1S 1.10318 29 2S 0.88549 30 2PX 0.22087 31 2PY 0.19642 32 2PZ 0.23801 33 3S 0.74828 34 3PX 0.49614 35 3PY 0.45810 36 3PZ 0.52035 37 4S 0.49617 38 4PX 0.28874 39 4PY 0.23900 40 4PZ 0.33186 41 5S 0.10885 42 5PX -0.00717 43 5PY -0.00141 44 5PZ 0.00514 45 6D 0 0.00282 46 6D+1 0.00347 47 6D-1 0.00033 48 6D+2 0.00105 49 6D-2 0.00376 50 7D 0 0.00530 51 7D+1 0.01158 52 7D-1 0.00564 53 7D+2 0.00621 54 7D-2 0.01061 55 3 H 1S 0.27377 56 2S 0.47632 57 3S 0.03265 58 4PX 0.00764 59 4PY 0.01311 60 4PZ 0.00535 61 4 H 1S 0.27617 62 2S 0.47704 63 3S 0.03816 64 4PX 0.00895 65 4PY 0.00425 66 4PZ 0.01246 67 5 H 1S 0.27617 68 2S 0.47704 69 3S 0.03816 70 4PX 0.00895 71 4PY 0.00425 72 4PZ 0.01246 73 6 C 1S 1.10404 74 2S 0.88371 75 2PX 0.19915 76 2PY 0.26272 77 2PZ 0.15343 78 3S 0.86237 79 3PX 0.39778 80 3PY 0.47661 81 3PZ 0.34760 82 4S 0.36013 83 4PX 0.08766 84 4PY -0.02297 85 4PZ 0.15053 86 5S -0.13031 87 5PX 0.02429 88 5PY 0.04286 89 5PZ 0.01759 90 6D 0 0.00298 91 6D+1 0.00329 92 6D-1 0.00737 93 6D+2 0.01029 94 6D-2 0.00924 95 7D 0 0.00431 96 7D+1 0.02526 97 7D-1 0.04402 98 7D+2 0.05636 99 7D-2 0.02193 100 7 O 1S 1.08405 101 2S 0.90874 102 2PX 0.31668 103 2PY 0.33590 104 2PZ 0.30334 105 3S 1.05593 106 3PX 0.65329 107 3PY 0.67682 108 3PZ 0.63854 109 4S 0.85501 110 4PX 0.38175 111 4PY 0.30619 112 4PZ 0.43829 113 5S 0.06520 114 5PX -0.02503 115 5PY -0.03082 116 5PZ -0.01616 117 6D 0 0.00074 118 6D+1 0.00039 119 6D-1 0.00092 120 6D+2 0.00146 121 6D-2 0.00206 122 7D 0 0.00129 123 7D+1 0.00498 124 7D-1 0.01188 125 7D+2 0.01457 126 7D-2 0.00595 127 8 H 1S 0.26278 128 2S 0.46467 129 3S 0.00853 130 4PX 0.00997 131 4PY 0.00374 132 4PZ 0.01296 133 9 H 1S 0.26278 134 2S 0.46467 135 3S 0.00853 136 4PX 0.00997 137 4PY 0.00374 138 4PZ 0.01296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278943 0.169697 -0.049353 -0.011488 -0.011488 -0.069265 2 C 0.169697 5.009790 0.401873 0.410830 0.410830 0.026164 3 H -0.049353 0.401873 0.470451 -0.016461 -0.016461 0.025070 4 H -0.011488 0.410830 -0.016461 0.481108 -0.024043 -0.023579 5 H -0.011488 0.410830 -0.016461 -0.024043 0.481108 -0.023579 6 C -0.069265 0.026164 0.025070 -0.023579 -0.023579 5.345654 7 O 0.112653 0.000530 -0.000454 0.001472 0.001472 0.216876 8 H 0.419576 -0.025468 -0.002908 0.004000 -0.004809 -0.047548 9 H 0.419576 -0.025468 -0.002908 -0.004809 0.004000 -0.047548 7 8 9 1 C 0.112653 0.419576 0.419576 2 C 0.000530 -0.025468 -0.025468 3 H -0.000454 -0.002908 -0.002908 4 H 0.001472 0.004000 -0.004809 5 H 0.001472 -0.004809 0.004000 6 C 0.216876 -0.047548 -0.047548 7 O 7.660931 -0.000769 -0.000769 8 H -0.000769 0.443590 -0.023026 9 H -0.000769 -0.023026 0.443590 Mulliken charges: 1 1 C -0.258852 2 C -0.378777 3 H 0.191151 4 H 0.182970 5 H 0.182970 6 C 0.597754 7 O 0.008059 8 H 0.237362 9 H 0.237362 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215872 2 C 0.178314 6 C 0.597754 7 O 0.008059 Electronic spatial extent (au): = 301.4165 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5921 Y= -0.6302 Z= -0.0000 Tot= 1.7122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5550 YY= -15.4739 ZZ= -19.9156 XY= -0.3617 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5735 YY= 2.5076 ZZ= -1.9341 XY= -0.3617 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9087 YYY= -0.5898 ZZZ= -0.0000 XYY= -0.2414 XXY= 0.4180 XXZ= -0.0000 XZZ= 0.6004 YZZ= 1.6262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8877 YYYY= -231.3718 ZZZZ= -29.0738 XXXY= 11.5250 XXXZ= -0.0000 YYYX= 10.6694 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -51.1020 XXZZ= -11.7518 YYZZ= -46.9710 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 5.3135 N-N= 1.100226973259D+02 E-N=-6.606993947825D+02 KE= 1.915338067408D+02 Symmetry A' KE= 1.831612629705D+02 Symmetry A" KE= 8.372543770337D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.509750 29.124060 2 O -10.608146 15.947841 3 O -10.474698 15.954747 4 O -10.394004 15.955953 5 O -1.450163 2.970383 6 O -1.078928 1.516038 7 O -0.911308 1.483879 8 O -0.822773 2.548518 9 O -0.773515 1.716385 10 O -0.772031 1.667498 11 O -0.744082 1.832098 12 O -0.693362 1.405402 13 O -0.634211 1.417467 14 O -0.606106 1.113263 15 O -0.597071 1.113372 16 V -0.302322 2.053465 17 V -0.300454 1.992347 18 V -0.197386 0.812289 19 V -0.130637 0.490126 20 V -0.128922 0.432380 21 V -0.125124 0.573695 22 V -0.100056 0.577154 23 V -0.083605 0.415273 24 V -0.072041 0.437329 25 V -0.069535 0.510480 26 V -0.065317 0.312280 27 V -0.062081 0.926587 28 V -0.046120 0.486882 29 V -0.031973 0.541286 30 V -0.028216 0.715190 31 V 0.000413 0.617605 32 V 0.020381 0.833157 33 V 0.029024 0.729463 34 V 0.038119 0.956052 35 V 0.078675 0.727239 36 V 0.084286 0.792016 37 V 0.101969 0.584487 38 V 0.118815 0.758350 39 V 0.125429 0.740165 40 V 0.139814 0.595217 41 V 0.190220 0.873525 42 V 0.214177 1.112811 43 V 0.216199 1.078014 44 V 0.259779 1.103671 45 V 0.272286 1.085006 46 V 0.297032 1.505007 47 V 0.314439 1.251234 48 V 0.338191 1.367285 49 V 0.345642 1.310249 50 V 0.384100 1.523650 51 V 0.396718 1.224471 52 V 0.399565 1.535343 53 V 0.402423 1.463437 54 V 0.417023 1.311156 55 V 0.463405 1.699468 56 V 0.494209 1.787652 57 V 0.509043 1.617814 58 V 0.530201 1.627390 59 V 0.551019 1.960857 60 V 0.626044 3.083003 61 V 0.629896 2.028459 62 V 0.674383 1.450001 63 V 0.694499 1.911828 64 V 0.784364 1.870058 65 V 0.814791 2.081352 66 V 0.842254 1.619178 67 V 0.845684 2.229003 68 V 0.867300 2.395233 69 V 0.925902 2.065195 70 V 0.959012 2.076652 71 V 0.985287 2.317368 72 V 1.000708 2.254992 73 V 1.043126 2.212070 74 V 1.121937 2.604658 75 V 1.154952 2.398007 76 V 1.250567 2.099803 77 V 1.315599 2.410907 78 V 1.320880 2.477707 79 V 1.431981 3.458722 80 V 1.456136 2.429570 81 V 1.506955 2.435691 82 V 1.534917 2.885087 83 V 1.614723 2.567616 84 V 1.700972 2.756746 85 V 1.791844 3.491320 86 V 1.875236 4.271584 87 V 1.893411 3.686344 88 V 1.924243 3.579216 89 V 1.959142 3.841061 90 V 1.993347 3.481747 91 V 2.053250 3.728423 92 V 2.093709 3.966184 93 V 2.143806 4.187182 94 V 2.155326 3.517677 95 V 2.188217 3.161751 96 V 2.223608 3.403737 97 V 2.319907 4.500400 98 V 2.398128 4.007937 99 V 2.456566 4.050016 100 V 2.500107 4.577873 101 V 2.534482 4.658655 102 V 2.570790 5.186247 103 V 2.603324 5.320088 104 V 2.604147 5.498722 105 V 2.778689 5.889696 106 V 2.894441 5.166036 107 V 2.918127 6.407519 108 V 2.942791 5.055848 109 V 2.962314 5.550792 110 V 3.026416 5.717903 111 V 3.061351 5.577874 112 V 3.104199 5.390380 113 V 3.185348 5.304485 114 V 3.190685 5.728198 115 V 3.208000 5.174382 116 V 3.250088 5.512111 117 V 3.261532 5.586157 118 V 3.296748 5.325700 119 V 3.321248 5.657414 120 V 3.421937 5.723662 121 V 3.516347 7.001933 122 V 3.954721 6.367843 123 V 4.012965 6.287204 124 V 4.013261 6.277846 125 V 4.087120 6.891176 126 V 4.168052 7.223498 127 V 4.772959 11.727320 128 V 4.786819 11.756569 129 V 5.747853 12.732153 130 V 6.412911 10.181405 131 V 6.417786 10.184704 132 V 6.811133 10.572049 133 V 6.828507 10.586602 134 V 6.926026 10.821258 135 V 23.611114 60.372980 136 V 23.745796 60.381672 137 V 23.940669 60.508785 138 V 49.723741 123.655884 Total kinetic energy from orbitals= 1.915338067408D+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: C3H5O(+1) propynylium Storage needed: 57804 in NPA, 76698 in NBO (********** available) GSVD: LWork= 6570 too small for GESVD, short by 17685 words or 17685 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.33900 2 C 1 S Val( 2S) 1.09744 -0.53914 3 C 1 S Ryd( 3S) 0.00095 0.72361 4 C 1 S Ryd( 4S) 0.00027 1.10511 5 C 1 S Ryd( 5S) 0.00000 22.59006 6 C 1 px Val( 2p) 1.16345 -0.39435 7 C 1 px Ryd( 3p) 0.00045 0.41352 8 C 1 px Ryd( 4p) 0.00020 0.62016 9 C 1 px Ryd( 5p) 0.00004 2.23628 10 C 1 py Val( 2p) 1.02983 -0.38104 11 C 1 py Ryd( 3p) 0.00069 0.49249 12 C 1 py Ryd( 4p) 0.00028 0.71333 13 C 1 py Ryd( 5p) 0.00010 2.25070 14 C 1 pz Val( 2p) 1.27263 -0.39349 15 C 1 pz Ryd( 3p) 0.00094 0.50243 16 C 1 pz Ryd( 4p) 0.00012 0.53523 17 C 1 pz Ryd( 5p) 0.00002 2.39058 18 C 1 dxy Ryd( 3d) 0.00178 1.59015 19 C 1 dxy Ryd( 4d) 0.00009 3.18173 20 C 1 dxz Ryd( 3d) 0.00149 1.21142 21 C 1 dxz Ryd( 4d) 0.00005 3.05997 22 C 1 dyz Ryd( 3d) 0.00142 0.97821 23 C 1 dyz Ryd( 4d) 0.00014 2.73966 24 C 1 dx2y2 Ryd( 3d) 0.00094 1.16036 25 C 1 dx2y2 Ryd( 4d) 0.00027 2.93303 26 C 1 dz2 Ryd( 3d) 0.00197 1.34987 27 C 1 dz2 Ryd( 4d) 0.00002 3.00519 28 C 2 S Cor( 1S) 1.99931 -10.25724 29 C 2 S Val( 2S) 1.11696 -0.49245 30 C 2 S Ryd( 3S) 0.00116 0.52588 31 C 2 S Ryd( 4S) 0.00013 0.67753 32 C 2 S Ryd( 5S) 0.00000 23.05382 33 C 2 px Val( 2p) 1.14959 -0.31286 34 C 2 px Ryd( 4p) 0.00145 0.34197 35 C 2 px Ryd( 3p) 0.00015 0.10750 36 C 2 px Ryd( 5p) 0.00005 2.95775 37 C 2 py Val( 2p) 1.02974 -0.31536 38 C 2 py Ryd( 4p) 0.00183 0.34378 39 C 2 py Ryd( 3p) 0.00038 0.14936 40 C 2 py Ryd( 5p) 0.00006 2.94763 41 C 2 pz Val( 2p) 1.24398 -0.31653 42 C 2 pz Ryd( 4p) 0.00159 0.34968 43 C 2 pz Ryd( 3p) 0.00008 0.08120 44 C 2 pz Ryd( 5p) 0.00001 2.96885 45 C 2 dxy Ryd( 3d) 0.00145 1.54953 46 C 2 dxy Ryd( 4d) 0.00003 2.97105 47 C 2 dxz Ryd( 3d) 0.00186 1.46800 48 C 2 dxz Ryd( 4d) 0.00003 2.94261 49 C 2 dyz Ryd( 3d) 0.00026 1.18894 50 C 2 dyz Ryd( 4d) 0.00016 2.59025 51 C 2 dx2y2 Ryd( 3d) 0.00029 1.26492 52 C 2 dx2y2 Ryd( 4d) 0.00012 2.69206 53 C 2 dz2 Ryd( 3d) 0.00170 1.43848 54 C 2 dz2 Ryd( 4d) 0.00003 2.87668 55 H 3 S Val( 1S) 0.74202 -0.15081 56 H 3 S Ryd( 2S) 0.00039 0.75179 57 H 3 S Ryd( 3S) 0.00008 1.62908 58 H 3 px Ryd( 2p) 0.00014 2.08254 59 H 3 py Ryd( 2p) 0.00025 2.35097 60 H 3 pz Ryd( 2p) 0.00013 1.72865 61 H 4 S Val( 1S) 0.76098 -0.15748 62 H 4 S Ryd( 2S) 0.00042 0.52485 63 H 4 S Ryd( 3S) 0.00010 1.87424 64 H 4 px Ryd( 2p) 0.00017 2.07004 65 H 4 py Ryd( 2p) 0.00012 1.80844 66 H 4 pz Ryd( 2p) 0.00020 2.31661 67 H 5 S Val( 1S) 0.76098 -0.15748 68 H 5 S Ryd( 2S) 0.00042 0.52485 69 H 5 S Ryd( 3S) 0.00010 1.87424 70 H 5 px Ryd( 2p) 0.00017 2.07004 71 H 5 py Ryd( 2p) 0.00012 1.80844 72 H 5 pz Ryd( 2p) 0.00020 2.31661 73 C 6 S Cor( 1S) 1.99946 -10.48530 74 C 6 S Val( 2S) 0.86834 -0.48367 75 C 6 S Ryd( 3S) 0.00812 0.63580 76 C 6 S Ryd( 4S) 0.00017 1.70060 77 C 6 S Ryd( 5S) 0.00005 20.53009 78 C 6 px Val( 2p) 0.70297 -0.34214 79 C 6 px Ryd( 4p) 0.00472 0.74293 80 C 6 px Ryd( 3p) 0.00033 0.20552 81 C 6 px Ryd( 5p) 0.00009 2.03191 82 C 6 py Val( 2p) 0.79036 -0.25363 83 C 6 py Ryd( 4p) 0.00988 1.05732 84 C 6 py Ryd( 3p) 0.00081 0.28173 85 C 6 py Ryd( 5p) 0.00009 2.00961 86 C 6 pz Val( 2p) 0.64097 -0.40689 87 C 6 pz Ryd( 4p) 0.00014 0.53431 88 C 6 pz Ryd( 3p) 0.00028 0.18966 89 C 6 pz Ryd( 5p) 0.00005 2.06586 90 C 6 dxy Ryd( 4d) 0.00080 3.09389 91 C 6 dxy Ryd( 3d) 0.00007 2.35813 92 C 6 dxz Ryd( 4d) 0.00057 2.40889 93 C 6 dxz Ryd( 3d) 0.00011 1.72210 94 C 6 dyz Ryd( 4d) 0.00100 2.55401 95 C 6 dyz Ryd( 3d) 0.00004 2.07377 96 C 6 dx2y2 Ryd( 4d) 0.00136 2.78946 97 C 6 dx2y2 Ryd( 3d) 0.00003 2.46328 98 C 6 dz2 Ryd( 4d) 0.00023 2.53761 99 C 6 dz2 Ryd( 3d) 0.00007 1.81980 100 O 7 S Cor( 1S) 1.99970 -19.20791 101 O 7 S Val( 2S) 1.69119 -1.24811 102 O 7 S Ryd( 4S) 0.00290 1.85116 103 O 7 S Ryd( 3S) 0.00002 0.69960 104 O 7 S Ryd( 5S) 0.00000 49.22239 105 O 7 px Val( 2p) 1.48746 -0.61812 106 O 7 px Ryd( 3p) 0.00036 0.39911 107 O 7 px Ryd( 4p) 0.00009 1.13393 108 O 7 px Ryd( 5p) 0.00001 4.53635 109 O 7 py Val( 2p) 1.56407 -0.64557 110 O 7 py Ryd( 3p) 0.00074 0.44035 111 O 7 py Ryd( 4p) 0.00019 1.42340 112 O 7 py Ryd( 5p) 0.00004 4.75414 113 O 7 pz Val( 2p) 1.43629 -0.59872 114 O 7 pz Ryd( 3p) 0.00045 0.36010 115 O 7 pz Ryd( 4p) 0.00002 0.90592 116 O 7 pz Ryd( 5p) 0.00001 4.39036 117 O 7 dxy Ryd( 3d) 0.00952 1.72038 118 O 7 dxy Ryd( 4d) 0.00001 6.61289 119 O 7 dxz Ryd( 3d) 0.00231 1.24287 120 O 7 dxz Ryd( 4d) 0.00001 6.39139 121 O 7 dyz Ryd( 3d) 0.00575 1.32460 122 O 7 dyz Ryd( 4d) 0.00003 6.47877 123 O 7 dx2y2 Ryd( 3d) 0.00837 1.45213 124 O 7 dx2y2 Ryd( 4d) 0.00003 6.55908 125 O 7 dz2 Ryd( 3d) 0.00330 1.38638 126 O 7 dz2 Ryd( 4d) 0.00001 6.42672 127 H 8 S Val( 1S) 0.67965 -0.19959 128 H 8 S Ryd( 2S) 0.00064 0.44192 129 H 8 S Ryd( 3S) 0.00009 1.87746 130 H 8 px Ryd( 2p) 0.00021 2.09680 131 H 8 py Ryd( 2p) 0.00013 1.82574 132 H 8 pz Ryd( 2p) 0.00023 2.24908 133 H 9 S Val( 1S) 0.67965 -0.19959 134 H 9 S Ryd( 2S) 0.00064 0.44192 135 H 9 S Ryd( 3S) 0.00009 1.87746 136 H 9 px Ryd( 2p) 0.00021 2.09680 137 H 9 py Ryd( 2p) 0.00013 1.82574 138 H 9 pz Ryd( 2p) 0.00023 2.24908 WARNING: Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom O 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57472 1.99913 4.56335 0.01224 6.57472 C 2 -0.55239 1.99931 4.54028 0.01281 6.55239 H 3 0.25700 0.00000 0.74202 0.00098 0.74300 H 4 0.23800 0.00000 0.76098 0.00101 0.76200 H 5 0.23800 0.00000 0.76098 0.00101 0.76200 C 6 0.96889 1.99946 3.00264 0.02901 5.03111 O 7 -0.21289 1.99970 6.17901 0.03418 8.21289 H 8 0.31905 0.00000 0.67965 0.00130 0.68095 H 9 0.31905 0.00000 0.67965 0.00130 0.68095 ======================================================================= * Total * 1.00000 7.99760 21.90856 0.09384 30.00000 Natural Population -------------------------------------------------------- Core 7.99760 ( 99.9700% of 8) Valence 21.90856 ( 99.5844% of 22) Natural Minimal Basis 29.90616 ( 99.6872% of 30) Natural Rydberg Basis 0.09384 ( 0.3128% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.47)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.42)3d( 0.01) H 3 1S( 0.74) H 4 1S( 0.76) H 5 1S( 0.76) C 6 [core]2S( 0.87)2p( 2.13)3S( 0.01)4p( 0.01) O 7 [core]2S( 1.69)2p( 4.49)3d( 0.03) H 8 1S( 0.68) H 9 1S( 0.68) 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 29.71103 0.28897 4 10 0 1 0 0 0.17 2(2) 1.90 29.71103 0.28897 4 10 0 1 0 0 0.17 3(1) 1.80 29.71103 0.28897 4 10 0 1 0 0 0.17 4(2) 1.80 29.71103 0.28897 4 10 0 1 0 0 0.17 5(1) 1.70 29.71103 0.28897 4 10 0 1 0 0 0.17 6(2) 1.70 29.71103 0.28897 4 10 0 1 0 0 0.17 7(1) 1.60 29.71103 0.28897 4 10 0 1 0 0 0.17 8(2) 1.60 29.71103 0.28897 4 10 0 1 0 0 0.17 9(1) 1.50 29.71103 0.28897 4 10 0 1 0 0 0.17 10(2) 1.50 29.71103 0.28897 4 10 0 1 0 0 0.17 11(1) 1.90 29.71103 0.28897 4 10 0 1 0 0 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99758 ( 99.970% of 8) Valence Lewis 21.71345 ( 98.697% of 22) ================== ============================ Total Lewis 29.71103 ( 99.037% of 30) ----------------------------------------------------- Valence non-Lewis 0.25309 ( 0.844% of 30) Rydberg non-Lewis 0.03588 ( 0.120% of 30) ================== ============================ Total non-Lewis 0.28897 ( 0.963% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93992) BD ( 1) C 1 - C 2 ( 56.30%) 0.7504* C 1 s( 30.54%)p 2.27( 69.36%)d 0.00( 0.10%) 0.0002 -0.5523 0.0199 0.0020 0.0005 0.5065 0.0075 -0.0075 -0.0032 0.6609 -0.0043 -0.0067 -0.0016 -0.0000 0.0000 -0.0000 -0.0000 -0.0169 -0.0024 0.0000 -0.0000 -0.0000 0.0000 -0.0173 0.0067 0.0176 -0.0021 ( 43.70%) 0.6610* C 2 s( 25.66%)p 2.89( 74.21%)d 0.00( 0.13%) -0.0007 -0.5056 0.0317 -0.0003 0.0001 -0.4989 0.0218 0.0081 0.0013 -0.7015 0.0138 0.0186 0.0033 0.0000 -0.0000 -0.0000 0.0000 -0.0254 -0.0017 -0.0000 -0.0000 0.0000 -0.0000 0.0143 -0.0031 0.0202 -0.0015 2. (1.99335) BD ( 1) C 1 - C 6 ( 47.44%) 0.6888* C 1 s( 22.38%)p 3.46( 77.39%)d 0.01( 0.23%) 0.0000 0.4730 -0.0042 0.0051 -0.0001 -0.4619 0.0012 0.0038 0.0003 0.7485 -0.0132 -0.0044 -0.0038 0.0000 0.0000 0.0000 -0.0000 -0.0368 -0.0025 0.0000 -0.0000 0.0000 -0.0000 -0.0187 -0.0011 -0.0240 -0.0010 ( 52.56%) 0.7250* C 6 s( 60.63%)p 0.65( 39.36%)d 0.00( 0.01%) 0.0001 0.7780 0.0317 -0.0016 0.0001 0.3344 0.0011 -0.0095 0.0004 -0.5301 -0.0139 0.0225 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0037 -0.0031 0.0057 3. (1.92796) BD ( 1) C 1 - H 8 ( 65.18%) 0.8073* C 1 s( 23.56%)p 3.24( 76.29%)d 0.01( 0.15%) -0.0003 0.4853 0.0111 -0.0007 0.0003 0.5135 -0.0054 0.0023 0.0009 0.0114 0.0082 0.0006 -0.0012 -0.7063 -0.0103 -0.0051 -0.0027 0.0054 0.0011 -0.0225 -0.0033 -0.0226 0.0059 0.0007 0.0048 0.0202 0.0017 ( 34.82%) 0.5901* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0002 -0.0128 -0.0028 0.0139 4. (1.92796) BD ( 1) C 1 - H 9 ( 65.18%) 0.8073* C 1 s( 23.56%)p 3.24( 76.29%)d 0.01( 0.15%) -0.0003 0.4853 0.0111 -0.0007 0.0003 0.5135 -0.0054 0.0023 0.0009 0.0114 0.0082 0.0006 -0.0012 0.7063 0.0103 0.0051 0.0027 0.0054 0.0011 0.0225 0.0033 0.0226 -0.0059 0.0007 0.0048 0.0202 0.0017 ( 34.82%) 0.5901* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0002 -0.0128 -0.0028 -0.0139 5. (1.97324) BD ( 1) C 2 - H 3 ( 62.51%) 0.7907* C 2 s( 23.92%)p 3.18( 75.97%)d 0.00( 0.11%) -0.0002 0.4890 0.0057 0.0023 0.0002 0.5049 0.0190 0.0022 0.0002 -0.7102 0.0035 -0.0041 -0.0006 0.0000 0.0000 -0.0000 0.0000 -0.0255 -0.0040 -0.0000 -0.0000 0.0000 -0.0000 0.0038 -0.0054 -0.0203 0.0022 ( 37.49%) 0.6123* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0005 0.0003 -0.0075 0.0167 0.0000 6. (1.98926) BD ( 1) C 2 - H 4 ( 61.86%) 0.7865* C 2 s( 25.25%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 -0.5024 -0.0087 0.0012 0.0000 0.4966 -0.0057 0.0022 0.0002 0.0073 -0.0208 -0.0001 0.0003 -0.7064 -0.0095 -0.0032 -0.0012 0.0004 0.0014 0.0271 0.0010 -0.0102 0.0059 -0.0047 -0.0030 -0.0178 -0.0016 ( 38.14%) 0.6176* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0005 -0.0001 -0.0106 -0.0042 0.0128 7. (1.98926) BD ( 1) C 2 - H 5 ( 61.86%) 0.7865* C 2 s( 25.25%)p 2.96( 74.63%)d 0.00( 0.12%) 0.0000 -0.5024 -0.0087 0.0012 0.0000 0.4966 -0.0057 0.0022 0.0002 0.0073 -0.0208 -0.0001 0.0003 0.7064 0.0095 0.0032 0.0012 0.0004 0.0014 -0.0271 -0.0010 0.0102 -0.0059 -0.0047 -0.0030 -0.0178 -0.0016 ( 38.14%) 0.6176* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0005 -0.0001 -0.0106 -0.0042 -0.0128 8. (1.99914) BD ( 1) C 6 - O 7 ( 33.22%) 0.5764* C 6 s( 39.61%)p 1.52( 60.27%)d 0.00( 0.11%) 0.0000 -0.6254 0.0707 -0.0022 0.0014 0.3808 -0.0290 -0.0072 0.0008 -0.6746 0.0408 0.0093 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0010 0.0167 -0.0020 ( 66.78%) 0.8172* O 7 s( 44.86%)p 1.21( 54.42%)d 0.02( 0.71%) -0.0000 -0.6695 0.0201 -0.0003 0.0008 -0.4414 0.0030 0.0040 0.0015 0.5911 -0.0036 -0.0058 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0681 0.0026 0.0000 0.0000 0.0000 0.0000 0.0266 0.0011 0.0421 0.0016 9. (1.99577) BD ( 2) C 6 - O 7 ( 28.94%) 0.5379* C 6 s( 0.06%)p99.99( 99.76%)d 3.33( 0.19%) -0.0001 -0.0236 0.0011 0.0001 0.0002 0.8598 0.0116 0.0127 -0.0041 0.5077 0.0131 0.0111 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0386 0.0032 0.0002 -0.0031 ( 71.06%) 0.8430* O 7 s( 0.12%)p99.99( 99.34%)d 4.60( 0.54%) -0.0000 -0.0343 0.0013 0.0007 0.0000 0.8169 -0.0056 0.0019 -0.0002 0.5709 -0.0036 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0267 0.0004 0.0000 0.0000 0.0000 0.0000 0.0686 -0.0005 0.0019 0.0001 10. (1.99565) BD ( 3) C 6 - O 7 ( 28.94%) 0.5379* C 6 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9988 0.0136 0.0170 -0.0061 0.0000 0.0000 -0.0250 -0.0001 0.0363 -0.0030 0.0000 0.0000 0.0000 0.0000 ( 71.06%) 0.8430* O 7 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 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 0.9972 -0.0066 0.0019 -0.0003 0.0000 0.0000 0.0398 -0.0002 -0.0622 0.0006 0.0000 0.0000 0.0000 0.0000 11. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 12. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0007 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 -0.0000 0.0000 -0.0000 13. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 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 0.0000 -0.0000 -0.0000 14. (1.99970) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 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 -0.0000 0.0000 -0.0000 15. (1.98193) LP ( 1) O 7 s( 54.99%)p 0.82( 44.84%)d 0.00( 0.18%) -0.0005 0.7414 0.0118 -0.0001 0.0005 -0.3625 -0.0072 0.0004 -0.0015 0.5629 0.0110 -0.0004 0.0024 0.0000 0.0000 0.0000 0.0000 0.0332 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0151 -0.0002 0.0210 -0.0002 16. (0.00117) RY*( 1) C 1 s( 0.00%)p 1.00( 63.55%)d 0.57( 36.45%) -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 -0.0374 0.7753 -0.1755 0.0477 0.0000 -0.0000 0.4572 0.1156 0.3769 -0.0007 -0.0000 0.0000 -0.0000 0.0000 17. (0.00088) RY*( 2) C 1 s( 22.93%)p 1.24( 28.53%)d 2.12( 48.55%) 0.0000 -0.0037 -0.2096 0.4304 0.0072 0.0222 -0.2798 0.1147 0.0552 -0.0275 -0.0306 -0.4341 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.3061 0.0652 0.0000 0.0000 0.0000 -0.0000 -0.5232 -0.2280 -0.2450 -0.0421 18. (0.00046) RY*( 3) C 1 s( 31.63%)p 1.06( 33.65%)d 1.10( 34.72%) 0.0000 0.0063 0.4374 0.3518 -0.0338 -0.0198 0.3265 -0.3676 0.1929 -0.0176 0.0451 -0.1463 0.1828 0.0000 0.0000 0.0000 0.0000 -0.1224 0.2454 0.0000 0.0000 0.0000 -0.0000 -0.1819 0.4572 0.1711 -0.0243 19. (0.00042) RY*( 4) C 1 s( 2.46%)p33.08( 81.30%)d 6.61( 16.24%) -0.0000 0.0022 0.1120 0.1085 0.0157 0.0040 -0.3702 -0.2402 -0.0086 0.0038 -0.7283 -0.0339 0.2943 0.0000 0.0000 0.0000 0.0000 0.0891 0.2178 0.0000 0.0000 0.0000 -0.0000 0.2863 -0.1567 0.0188 0.0096 20. (0.00032) RY*( 5) C 1 s( 14.02%)p 5.53( 77.58%)d 0.60( 8.41%) -0.0000 -0.0066 0.3708 -0.0107 -0.0502 -0.0150 -0.6318 -0.2080 0.1337 0.0114 0.5288 0.1589 -0.1015 0.0000 0.0000 0.0000 0.0000 0.0215 0.2264 0.0000 -0.0000 0.0000 -0.0000 0.0825 -0.1503 -0.0376 0.0390 21. (0.00014) RY*( 6) C 1 s( 9.10%)p 5.85( 53.23%)d 4.14( 37.67%) 0.0000 -0.0016 0.2543 -0.1300 -0.0970 0.0168 0.1238 0.0503 0.1473 -0.0285 -0.3289 0.4526 -0.4228 0.0000 0.0000 0.0000 0.0000 -0.5095 0.1166 -0.0000 0.0000 0.0000 -0.0000 -0.1399 -0.0667 -0.2584 0.1125 22. (0.00014) RY*( 7) C 1 s( 0.00%)p 1.00( 26.24%)d 2.81( 73.76%) -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 -0.0089 -0.4217 -0.2737 0.0979 -0.0000 0.0000 0.4508 -0.3011 0.2733 0.6075 -0.0000 0.0000 -0.0000 0.0000 23. (0.00009) RY*( 8) C 1 s( 31.60%)p 0.72( 22.83%)d 1.44( 45.58%) 24. (0.00001) RY*( 9) C 1 s( 23.46%)p 2.60( 61.10%)d 0.66( 15.44%) 25. (0.00000) RY*(10) C 1 s( 4.04%)p22.96( 92.85%)d 0.77( 3.11%) 26. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 53.69%)d 0.86( 46.31%) 27. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 28. (0.00000) RY*(13) C 1 s( 98.42%)p 0.01( 0.84%)d 0.01( 0.74%) 29. (0.00000) RY*(14) C 1 s( 25.68%)p 0.48( 12.23%)d 2.42( 62.09%) 30. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 13.29%)d 6.53( 86.71%) 31. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 40.84%)d 1.45( 59.16%) 32. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 3.67%)d26.28( 96.33%) 33. (0.00000) RY*(18) C 1 s( 19.44%)p 3.46( 67.21%)d 0.69( 13.35%) 34. (0.00000) RY*(19) C 1 s( 0.90%)p20.12( 18.00%)d90.61( 81.10%) 35. (0.00000) RY*(20) C 1 s( 11.11%)p 4.03( 44.76%)d 3.97( 44.13%) 36. (0.00000) RY*(21) C 1 s( 5.08%)p 0.94( 4.80%)d17.73( 90.12%) 37. (0.00000) RY*(22) C 1 s( 0.08%)p19.93( 1.57%)d99.99( 98.35%) 38. (0.00162) RY*( 1) C 2 s( 0.00%)p 1.00( 90.69%)d 0.10( 9.31%) -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 -0.0211 0.9342 -0.1794 0.0385 0.0000 -0.0000 -0.1713 -0.1153 0.0457 -0.2200 0.0000 -0.0000 0.0000 -0.0000 39. (0.00116) RY*( 2) C 2 s( 5.02%)p16.53( 82.94%)d 2.40( 12.04%) -0.0000 0.0076 -0.1463 0.1689 0.0135 -0.0255 0.5501 -0.2102 0.0278 0.0104 -0.6844 0.1115 0.0143 0.0000 -0.0000 -0.0000 0.0000 -0.1988 0.0079 -0.0000 -0.0000 0.0000 -0.0000 -0.0902 -0.1652 -0.1999 0.0740 40. (0.00060) RY*( 3) C 2 s( 19.81%)p 3.61( 71.48%)d 0.44( 8.71%) -0.0000 -0.0043 0.3578 0.2638 -0.0208 0.0235 0.5836 0.1332 -0.2765 0.0303 0.3910 0.2390 -0.2619 0.0000 0.0000 0.0000 -0.0000 0.1973 -0.0576 -0.0000 0.0000 -0.0000 -0.0000 0.1877 -0.0792 -0.0416 0.0400 41. (0.00013) RY*( 4) C 2 s( 30.72%)p 1.46( 44.81%)d 0.80( 24.47%) 0.0000 0.0101 -0.1120 0.5427 -0.0059 -0.0148 -0.3908 0.2513 -0.1272 -0.0305 -0.3193 0.3239 -0.0897 0.0000 0.0000 -0.0000 0.0000 0.4628 -0.0427 -0.0000 -0.0000 0.0000 -0.0000 -0.0344 0.1317 -0.1007 0.0091 42. (0.00008) RY*( 5) C 2 s( 12.93%)p 1.16( 14.98%)d 5.58( 72.10%) 43. (0.00000) RY*( 6) C 2 s( 0.76%)p99.99( 99.17%)d 0.08( 0.06%) 44. (0.00001) RY*( 7) C 2 s( 48.42%)p 0.78( 37.95%)d 0.28( 13.63%) 45. (0.00000) RY*( 8) C 2 s( 14.03%)p 4.67( 65.51%)d 1.46( 20.47%) 46. (0.00000) RY*( 9) C 2 s( 10.30%)p 8.60( 88.52%)d 0.11( 1.18%) 47. (0.00000) RY*(10) C 2 s( 19.39%)p 3.89( 75.49%)d 0.26( 5.12%) 48. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 49. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00(100.00%) 50. (0.00000) RY*(13) C 2 s( 34.92%)p 0.17( 5.91%)d 1.69( 59.17%) 51. (0.00000) RY*(14) C 2 s( 0.08%)p 3.01( 0.24%)d99.99( 99.68%) 52. (0.00001) RY*(15) C 2 s( 0.00%)p 1.00( 3.28%)d29.49( 96.72%) 53. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.36%)d72.69( 98.64%) 54. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 55. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 4.62%)d20.64( 95.38%) 56. (0.00000) RY*(19) C 2 s( 98.85%)p 0.01( 1.04%)d 0.00( 0.10%) 57. (0.00000) RY*(20) C 2 s( 4.34%)p 1.47( 6.39%)d20.57( 89.27%) 58. (0.00000) RY*(21) C 2 s( 0.14%)p37.80( 5.26%)d99.99( 94.60%) 59. (0.00000) RY*(22) C 2 s( 0.22%)p 3.11( 0.70%)d99.99( 99.08%) 60. (0.00041) RY*( 1) H 3 s( 93.76%)p 0.07( 6.24%) -0.0042 0.9682 0.0084 0.0455 0.2457 0.0000 61. (0.00012) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0029 -0.0800 0.6311 0.7561 0.1540 0.0000 62. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 63. (0.00005) RY*( 4) H 3 s( 60.04%)p 0.67( 39.96%) 64. (0.00001) RY*( 5) H 3 s( 5.78%)p16.31( 94.22%) 65. (0.00045) RY*( 1) H 4 s( 91.34%)p 0.09( 8.66%) -0.0051 0.9556 0.0118 0.1739 0.1761 -0.1593 66. (0.00016) RY*( 2) H 4 s( 42.69%)p 1.34( 57.31%) 0.0011 -0.0660 0.6500 0.3395 0.4424 0.5120 67. (0.00011) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) -0.0010 0.0540 0.0022 0.6420 -0.7345 0.2131 68. (0.00006) RY*( 4) H 4 s( 57.84%)p 0.73( 42.16%) 69. (0.00001) RY*( 5) H 4 s( 7.88%)p11.69( 92.12%) 70. (0.00045) RY*( 1) H 5 s( 91.34%)p 0.09( 8.66%) -0.0051 0.9556 0.0118 0.1739 0.1761 0.1593 71. (0.00016) RY*( 2) H 5 s( 42.69%)p 1.34( 57.31%) 0.0011 -0.0660 0.6500 0.3395 0.4424 -0.5120 72. (0.00011) RY*( 3) H 5 s( 0.29%)p99.99( 99.71%) -0.0010 0.0540 0.0022 0.6420 -0.7345 -0.2131 73. (0.00006) RY*( 4) H 5 s( 57.84%)p 0.73( 42.16%) 74. (0.00001) RY*( 5) H 5 s( 7.88%)p11.69( 92.12%) 75. (0.01524) RY*( 1) C 6 s( 20.41%)p 3.90( 79.55%)d 0.00( 0.04%) 0.0000 0.0459 0.4480 0.0136 -0.0328 -0.0342 -0.5097 -0.0059 -0.0172 0.0518 0.7286 -0.0087 0.0244 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0041 0.0017 0.0109 -0.0009 76. (0.00223) RY*( 2) C 6 s( 31.56%)p 1.04( 32.83%)d 1.13( 35.61%) 0.0000 0.0011 0.5511 -0.0833 0.0703 0.0092 -0.2117 0.0752 0.1020 0.0484 -0.4896 -0.0350 0.1551 -0.0000 -0.0000 -0.0000 -0.0000 -0.1507 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 0.5494 0.0490 0.1282 0.1125 77. (0.00119) RY*( 3) C 6 s( 43.87%)p 0.68( 29.83%)d 0.60( 26.29%) 0.0000 0.0014 0.5959 0.2700 0.1034 -0.0448 0.3837 -0.1247 -0.2163 0.0232 -0.1137 0.2589 0.0791 -0.0000 -0.0000 -0.0000 -0.0000 0.3278 -0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.3833 -0.0438 0.0617 -0.0530 78. (0.00114) RY*( 4) C 6 s( 0.00%)p 1.00( 8.61%)d10.62( 91.39%) 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 -0.0429 0.1860 -0.0987 -0.1998 0.0000 0.0000 -0.6023 -0.2262 0.7029 -0.0770 0.0000 0.0000 0.0000 0.0000 79. (0.00020) RY*( 5) C 6 s( 0.00%)p 1.00( 38.50%)d 1.60( 61.50%) 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 0.0051 -0.3630 -0.4986 -0.0679 0.0000 0.0000 0.1908 0.5217 0.3824 0.4003 0.0000 0.0000 0.0000 0.0000 80. (0.00018) RY*( 6) C 6 s( 30.24%)p 1.30( 39.18%)d 1.01( 30.58%) -0.0000 -0.0148 -0.0594 0.5339 -0.1168 0.0017 -0.1577 0.3304 0.1376 -0.0085 -0.0665 0.4799 0.0629 0.0000 0.0000 0.0000 0.0000 -0.4447 -0.2883 0.0000 0.0000 0.0000 0.0000 -0.1136 -0.0467 -0.0946 -0.0299 81. (0.00009) RY*( 7) C 6 s( 11.40%)p 5.04( 57.48%)d 2.73( 31.12%) 82. (0.00003) RY*( 8) C 6 s( 13.60%)p 4.30( 58.43%)d 2.06( 27.97%) 83. (0.00000) RY*( 9) C 6 s( 7.34%)p11.66( 85.56%)d 0.97( 7.09%) 84. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 63.14%)d 0.58( 36.86%) 85. (0.00000) RY*(11) C 6 s( 0.00%)p 1.00( 71.25%)d 0.40( 28.75%) 86. (0.00000) RY*(12) C 6 s( 0.00%)p 1.00( 92.27%)d 0.08( 7.73%) 87. (0.00000) RY*(13) C 6 s( 90.73%)p 0.02( 1.98%)d 0.08( 7.29%) 88. (0.00000) RY*(14) C 6 s( 1.96%)p 6.39( 12.51%)d43.65( 85.53%) 89. (0.00000) RY*(15) C 6 s( 0.50%)p99.99( 92.46%)d14.14( 7.04%) 90. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 18.43%)d 4.43( 81.57%) 91. (0.00000) RY*(17) C 6 s( 15.55%)p 2.90( 45.15%)d 2.53( 39.29%) 92. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 8.00%)d11.50( 92.00%) 93. (0.00000) RY*(19) C 6 s( 30.33%)p 1.94( 58.76%)d 0.36( 10.91%) 94. (0.00000) RY*(20) C 6 s( 0.31%)p 1.18( 0.36%)d99.99( 99.33%) 95. (0.00000) RY*(21) C 6 s( 1.01%)p 4.90( 4.97%)d92.74( 94.02%) 96. (0.00000) RY*(22) C 6 s( 0.88%)p 1.76( 1.55%)d99.99( 97.57%) 97. (0.00246) RY*( 1) O 7 s( 85.86%)p 0.13( 10.81%)d 0.04( 3.33%) 0.0000 0.0079 0.9265 -0.0016 -0.0138 0.0207 -0.0925 0.1402 -0.0182 -0.0342 0.1564 -0.2311 0.0091 0.0000 0.0000 0.0000 0.0000 0.1345 0.0265 0.0000 0.0000 0.0000 0.0000 0.0764 0.0187 0.0894 0.0182 98. (0.00062) RY*( 2) O 7 s( 3.86%)p22.38( 86.35%)d 2.54( 9.80%) -0.0000 0.0013 0.1314 0.1460 0.0022 -0.0007 -0.4824 -0.1401 0.0477 0.0150 -0.7740 -0.0020 0.0974 -0.0000 -0.0000 -0.0000 -0.0000 -0.0536 -0.0422 -0.0000 -0.0000 -0.0000 -0.0000 -0.2127 0.2108 -0.0567 0.0198 99. (0.00052) RY*( 3) O 7 s( 0.00%)p 1.00( 85.84%)d 0.17( 14.16%) 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 -0.0132 0.9111 0.1382 -0.0948 0.0000 0.0000 0.0331 -0.1032 -0.2795 0.2275 0.0000 0.0000 0.0000 0.0000 100. (0.00019) RY*( 4) O 7 s( 1.02%)p51.09( 52.22%)d45.74( 46.76%) -0.0000 -0.0270 0.0415 0.0880 -0.0058 -0.0309 -0.4944 -0.0986 -0.0109 0.0496 0.5009 0.1074 0.0462 -0.0000 -0.0000 -0.0000 -0.0000 -0.5295 -0.0191 -0.0000 -0.0000 -0.0000 -0.0000 -0.2702 0.0333 -0.3357 -0.0050 101. (0.00005) RY*( 5) O 7 s( 5.04%)p10.98( 55.35%)d 7.86( 39.61%) 102. (0.00002) RY*( 6) O 7 s( 0.00%)p 1.00( 21.66%)d 3.62( 78.34%) 103. (0.00000) RY*( 7) O 7 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 104. (0.00000) RY*( 8) O 7 s( 70.70%)p 0.06( 4.38%)d 0.35( 24.92%) 105. (0.00001) RY*( 9) O 7 s( 1.24%)p74.69( 92.48%)d 5.07( 6.28%) 106. (0.00000) RY*(10) O 7 s( 3.42%)p28.17( 96.25%)d 0.10( 0.33%) 107. (0.00000) RY*(11) O 7 s( 0.00%)p 1.00( 83.18%)d 0.20( 16.82%) 108. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00( 96.90%)d 0.03( 3.10%) 109. (0.00001) RY*(13) O 7 s( 15.95%)p 2.47( 39.31%)d 2.81( 44.75%) 110. (0.00000) RY*(14) O 7 s( 0.43%)p 4.10( 1.77%)d99.99( 97.80%) 111. (0.00000) RY*(15) O 7 s( 0.03%)p99.99( 99.91%)d 1.77( 0.06%) 112. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 113. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 8.08%)d11.38( 91.92%) 114. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 4.09%)d23.44( 95.91%) 115. (0.00000) RY*(19) O 7 s( 0.75%)p20.16( 15.12%)d99.99( 84.13%) 116. (0.00000) RY*(20) O 7 s( 0.03%)p99.99( 6.14%)d99.99( 93.84%) 117. (0.00000) RY*(21) O 7 s( 11.47%)p 3.54( 40.64%)d 4.17( 47.89%) 118. (0.00000) RY*(22) O 7 s( 0.25%)p 2.68( 0.66%)d99.99( 99.09%) 119. (0.00068) RY*( 1) H 8 s( 94.39%)p 0.06( 5.61%) -0.0046 0.9715 0.0019 -0.1843 -0.1432 0.0403 120. (0.00014) RY*( 2) H 8 s( 25.53%)p 2.92( 74.47%) 0.0024 -0.1095 0.4932 -0.4537 -0.3358 -0.6528 121. (0.00010) RY*( 3) H 8 s( 7.11%)p13.06( 92.89%) 0.0030 0.1118 0.2421 -0.1721 0.9283 -0.1937 122. (0.00008) RY*( 4) H 8 s( 63.62%)p 0.57( 36.38%) 123. (0.00003) RY*( 5) H 8 s( 9.39%)p 9.65( 90.61%) 124. (0.00068) RY*( 1) H 9 s( 94.39%)p 0.06( 5.61%) -0.0046 0.9715 0.0019 -0.1843 -0.1432 -0.0403 125. (0.00014) RY*( 2) H 9 s( 25.53%)p 2.92( 74.47%) 0.0024 -0.1095 0.4932 -0.4537 -0.3358 0.6528 126. (0.00010) RY*( 3) H 9 s( 7.11%)p13.06( 92.89%) 0.0030 0.1118 0.2421 -0.1721 0.9283 0.1937 127. (0.00008) RY*( 4) H 9 s( 63.62%)p 0.57( 36.38%) 128. (0.00003) RY*( 5) H 9 s( 9.39%)p 9.65( 90.61%) 129. (0.00410) BD*( 1) C 1 - C 2 ( 43.70%) 0.6610* C 1 s( 30.54%)p 2.27( 69.36%)d 0.00( 0.10%) -0.0002 0.5523 -0.0199 -0.0020 -0.0005 -0.5065 -0.0075 0.0075 0.0032 -0.6609 0.0043 0.0067 0.0016 0.0000 -0.0000 0.0000 0.0000 0.0169 0.0024 -0.0000 0.0000 0.0000 -0.0000 0.0173 -0.0067 -0.0176 0.0021 ( 56.30%) -0.7504* C 2 s( 25.66%)p 2.89( 74.21%)d 0.00( 0.13%) 0.0007 0.5056 -0.0317 0.0003 -0.0001 0.4989 -0.0218 -0.0081 -0.0013 0.7015 -0.0138 -0.0186 -0.0033 -0.0000 0.0000 0.0000 -0.0000 0.0254 0.0017 0.0000 0.0000 -0.0000 0.0000 -0.0143 0.0031 -0.0202 0.0015 130. (0.01905) BD*( 1) C 1 - C 6 ( 52.56%) 0.7250* C 1 s( 22.38%)p 3.46( 77.39%)d 0.01( 0.23%) 0.0000 0.4730 -0.0042 0.0051 -0.0001 -0.4619 0.0012 0.0038 0.0003 0.7485 -0.0132 -0.0044 -0.0038 0.0000 0.0000 0.0000 -0.0000 -0.0368 -0.0025 0.0000 -0.0000 0.0000 -0.0000 -0.0187 -0.0011 -0.0240 -0.0010 ( 47.44%) -0.6888* C 6 s( 60.63%)p 0.65( 39.36%)d 0.00( 0.01%) 0.0001 0.7780 0.0317 -0.0016 0.0001 0.3344 0.0011 -0.0095 0.0004 -0.5301 -0.0139 0.0225 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0037 -0.0031 0.0057 131. (0.01305) BD*( 1) C 1 - H 8 ( 34.82%) 0.5901* C 1 s( 23.56%)p 3.24( 76.29%)d 0.01( 0.15%) 0.0003 -0.4853 -0.0111 0.0007 -0.0003 -0.5135 0.0054 -0.0023 -0.0009 -0.0114 -0.0082 -0.0006 0.0012 0.7063 0.0103 0.0051 0.0027 -0.0054 -0.0011 0.0225 0.0033 0.0226 -0.0059 -0.0007 -0.0048 -0.0202 -0.0017 ( 65.18%) -0.8073* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0002 0.0128 0.0028 -0.0139 132. (0.01305) BD*( 1) C 1 - H 9 ( 34.82%) 0.5901* C 1 s( 23.56%)p 3.24( 76.29%)d 0.01( 0.15%) 0.0003 -0.4853 -0.0111 0.0007 -0.0003 -0.5135 0.0054 -0.0023 -0.0009 -0.0114 -0.0082 -0.0006 0.0012 -0.7063 -0.0103 -0.0051 -0.0027 -0.0054 -0.0011 -0.0225 -0.0033 -0.0226 0.0059 -0.0007 -0.0048 -0.0202 -0.0017 ( 65.18%) -0.8073* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0002 0.0128 0.0028 0.0139 133. (0.00411) BD*( 1) C 2 - H 3 ( 37.49%) 0.6123* C 2 s( 23.92%)p 3.18( 75.97%)d 0.00( 0.11%) 0.0002 -0.4890 -0.0057 -0.0023 -0.0002 -0.5049 -0.0190 -0.0022 -0.0002 0.7102 -0.0035 0.0041 0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0255 0.0040 0.0000 0.0000 -0.0000 0.0000 -0.0038 0.0054 0.0203 -0.0022 ( 62.51%) -0.7907* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0005 -0.0003 0.0075 -0.0167 -0.0000 134. (0.00415) BD*( 1) C 2 - H 4 ( 38.14%) 0.6176* C 2 s( 25.25%)p 2.96( 74.63%)d 0.00( 0.12%) -0.0000 0.5024 0.0087 -0.0012 -0.0000 -0.4966 0.0057 -0.0022 -0.0002 -0.0073 0.0208 0.0001 -0.0003 0.7064 0.0095 0.0032 0.0012 -0.0004 -0.0014 -0.0271 -0.0010 0.0102 -0.0059 0.0047 0.0030 0.0178 0.0016 ( 61.86%) -0.7865* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0005 0.0001 0.0106 0.0042 -0.0128 135. (0.00415) BD*( 1) C 2 - H 5 ( 38.14%) 0.6176* C 2 s( 25.25%)p 2.96( 74.63%)d 0.00( 0.12%) -0.0000 0.5024 0.0087 -0.0012 -0.0000 -0.4966 0.0057 -0.0022 -0.0002 -0.0073 0.0208 0.0001 -0.0003 -0.7064 -0.0095 -0.0032 -0.0012 -0.0004 -0.0014 0.0271 0.0010 -0.0102 0.0059 0.0047 0.0030 0.0178 0.0016 ( 61.86%) -0.7865* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0005 0.0001 0.0106 0.0042 0.0128 136. (0.01152) BD*( 1) C 6 - O 7 ( 66.78%) 0.8172* C 6 s( 39.61%)p 1.52( 60.27%)d 0.00( 0.11%) 0.0000 -0.6254 0.0707 -0.0022 0.0014 0.3808 -0.0290 -0.0072 0.0008 -0.6746 0.0408 0.0093 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0010 0.0167 -0.0020 ( 33.22%) -0.5764* O 7 s( 44.86%)p 1.21( 54.42%)d 0.02( 0.71%) -0.0000 -0.6695 0.0201 -0.0003 0.0008 -0.4414 0.0030 0.0040 0.0015 0.5911 -0.0036 -0.0058 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0681 0.0026 0.0000 0.0000 0.0000 0.0000 0.0266 0.0011 0.0421 0.0016 137. (0.08943) BD*( 2) C 6 - O 7 ( 71.06%) 0.8430* C 6 s( 0.06%)p99.99( 99.76%)d 3.33( 0.19%) -0.0001 -0.0236 0.0011 0.0001 0.0002 0.8598 0.0116 0.0127 -0.0041 0.5077 0.0131 0.0111 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0386 0.0032 0.0002 -0.0031 ( 28.94%) -0.5379* O 7 s( 0.12%)p99.99( 99.34%)d 4.60( 0.54%) -0.0000 -0.0343 0.0013 0.0007 0.0000 0.8169 -0.0056 0.0019 -0.0002 0.5709 -0.0036 0.0016 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0267 0.0004 0.0000 0.0000 0.0000 0.0000 0.0686 -0.0005 0.0019 0.0001 138. (0.09049) BD*( 3) C 6 - O 7 ( 71.06%) 0.8430* C 6 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 0.9988 0.0136 0.0170 -0.0061 0.0000 0.0000 -0.0250 -0.0001 0.0363 -0.0030 0.0000 0.0000 0.0000 0.0000 ( 28.94%) -0.5379* O 7 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 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 0.9972 -0.0066 0.0019 -0.0003 0.0000 0.0000 0.0398 -0.0002 -0.0622 0.0006 0.0000 0.0000 0.0000 0.0000 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 90.0 233.0 -- -- -- 90.0 54.9 1.9 3. BD ( 1) C 1 - H 8 143.9 3.6 144.8 2.1 1.2 -- -- -- 4. BD ( 1) C 1 - H 9 36.1 3.6 35.2 2.1 1.2 -- -- -- 6. BD ( 1) C 2 - H 4 34.9 181.9 34.4 178.5 2.0 -- -- -- 7. BD ( 1) C 2 - H 5 145.1 181.9 145.6 178.5 2.0 -- -- -- 8. BD ( 1) C 6 - O 7 90.0 123.0 90.0 118.9 4.1 90.0 306.8 3.7 9. BD ( 2) C 6 - O 7 90.0 123.0 90.0 211.1 88.1 90.0 215.0 88.1 10. BD ( 3) C 6 - O 7 90.0 123.0 0.0 0.0 90.0 0.0 0.0 90.0 15. LP ( 1) O 7 -- -- 90.0 122.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 76. RY*( 2) C 6 0.90 2.21 0.040 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - C 6 0.70 1.02 0.024 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 1 - H 8 0.81 0.98 0.025 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 1 - H 9 0.81 0.98 0.025 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 6 - O 7 4.05 1.37 0.067 1. BD ( 1) C 1 - C 2 /137. BD*( 2) C 6 - O 7 7.78 0.60 0.061 2. BD ( 1) C 1 - C 6 / 39. RY*( 2) C 2 0.53 1.62 0.026 2. BD ( 1) C 1 - C 6 / 97. RY*( 1) O 7 3.35 2.69 0.085 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 2 - H 3 0.96 1.23 0.031 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 6 - O 7 1.82 1.55 0.048 3. BD ( 1) C 1 - H 8 / 38. RY*( 1) C 2 0.59 1.36 0.026 3. BD ( 1) C 1 - H 8 / 75. RY*( 1) C 6 0.64 1.58 0.029 3. BD ( 1) C 1 - H 8 /134. BD*( 1) C 2 - H 4 1.68 0.97 0.037 3. BD ( 1) C 1 - H 8 /136. BD*( 1) C 6 - O 7 3.19 1.29 0.058 3. BD ( 1) C 1 - H 8 /137. BD*( 2) C 6 - O 7 3.59 0.51 0.039 3. BD ( 1) C 1 - H 8 /138. BD*( 3) C 6 - O 7 9.63 0.51 0.063 4. BD ( 1) C 1 - H 9 / 38. RY*( 1) C 2 0.59 1.36 0.026 4. BD ( 1) C 1 - H 9 / 75. RY*( 1) C 6 0.64 1.58 0.029 4. BD ( 1) C 1 - H 9 /135. BD*( 1) C 2 - H 5 1.68 0.97 0.037 4. BD ( 1) C 1 - H 9 /136. BD*( 1) C 6 - O 7 3.19 1.29 0.058 4. BD ( 1) C 1 - H 9 /137. BD*( 2) C 6 - O 7 3.59 0.51 0.039 4. BD ( 1) C 1 - H 9 /138. BD*( 3) C 6 - O 7 9.63 0.51 0.063 5. BD ( 1) C 2 - H 3 / 17. RY*( 2) C 1 0.51 1.88 0.028 5. BD ( 1) C 2 - H 3 /130. BD*( 1) C 1 - C 6 3.67 0.88 0.051 5. BD ( 1) C 2 - H 3 /137. BD*( 2) C 6 - O 7 0.97 0.46 0.019 6. BD ( 1) C 2 - H 4 /131. BD*( 1) C 1 - H 8 2.55 0.85 0.042 7. BD ( 1) C 2 - H 5 /132. BD*( 1) C 1 - H 9 2.55 0.85 0.042 8. BD ( 1) C 6 - O 7 / 75. RY*( 1) C 6 1.18 2.37 0.047 8. BD ( 1) C 6 - O 7 /130. BD*( 1) C 1 - C 6 1.76 1.73 0.049 9. BD ( 2) C 6 - O 7 /129. BD*( 1) C 1 - C 2 1.12 0.85 0.027 10. BD ( 3) C 6 - O 7 /131. BD*( 1) C 1 - H 8 0.97 0.88 0.026 10. BD ( 3) C 6 - O 7 /132. BD*( 1) C 1 - H 9 0.97 0.88 0.026 11. CR ( 1) C 1 / 40. RY*( 3) C 2 0.57 11.50 0.072 11. CR ( 1) C 1 / 41. RY*( 4) C 2 0.55 11.11 0.070 11. CR ( 1) C 1 / 75. RY*( 1) C 6 1.33 11.15 0.109 11. CR ( 1) C 1 /119. RY*( 1) H 8 0.54 10.89 0.068 11. CR ( 1) C 1 /124. RY*( 1) H 9 0.54 10.89 0.068 11. CR ( 1) C 1 /136. BD*( 1) C 6 - O 7 3.14 10.86 0.165 12. CR ( 1) C 2 / 19. RY*( 4) C 1 0.61 11.47 0.074 12. CR ( 1) C 2 / 60. RY*( 1) H 3 0.62 11.12 0.074 13. CR ( 1) C 6 / 20. RY*( 5) C 1 1.36 11.77 0.113 13. CR ( 1) C 6 /100. RY*( 4) O 7 1.26 11.47 0.107 14. CR ( 1) O 7 / 75. RY*( 1) C 6 7.13 20.02 0.339 14. CR ( 1) O 7 /130. BD*( 1) C 1 - C 6 1.73 19.38 0.164 15. LP ( 1) O 7 / 75. RY*( 1) C 6 18.39 1.84 0.164 15. LP ( 1) O 7 / 77. RY*( 3) C 6 0.53 2.52 0.033 15. LP ( 1) O 7 / 83. RY*( 9) C 6 0.73 2.77 0.040 15. LP ( 1) O 7 / 89. RY*( 15) C 6 0.67 2.90 0.039 15. LP ( 1) O 7 / 97. RY*( 1) O 7 0.93 2.69 0.045 15. LP ( 1) O 7 /130. BD*( 1) C 1 - C 6 5.38 1.20 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5O) 1. BD ( 1) C 1 - C 2 1.93992 -0.85055 137(v),136(v),76(v),131(g) 132(g),130(g) 2. BD ( 1) C 1 - C 6 1.99335 -1.03042 97(v),136(g),133(v),39(v) 3. BD ( 1) C 1 - H 8 1.92796 -0.76793 138(v),137(v),136(v),134(v) 75(v),38(v) 4. BD ( 1) C 1 - H 9 1.92796 -0.76793 138(v),137(v),136(v),135(v) 75(v),38(v) 5. BD ( 1) C 2 - H 3 1.97324 -0.70919 130(v),137(r),17(v) 6. BD ( 1) C 2 - H 4 1.98926 -0.71905 131(v) 7. BD ( 1) C 2 - H 5 1.98926 -0.71905 132(v) 8. BD ( 1) C 6 - O 7 1.99914 -1.56526 130(g),75(g) 9. BD ( 2) C 6 - O 7 1.99577 -0.75094 129(v) 10. BD ( 3) C 6 - O 7 1.99565 -0.74924 131(v),132(v) 11. CR ( 1) C 1 1.99913 -10.33962 136(v),75(v),40(v),41(v) 119(v),124(v) 12. CR ( 1) C 2 1.99929 -10.25683 60(v),19(v) 13. CR ( 1) C 6 1.99946 -10.48525 20(v),100(v) 14. CR ( 1) O 7 1.99970 -19.20948 75(v),130(v) 15. LP ( 1) O 7 1.98193 -1.03127 75(v),130(v),97(g),83(v) 89(v),77(v) 16. RY*( 1) C 1 0.00117 0.81095 17. RY*( 2) C 1 0.00088 1.16926 18. RY*( 3) C 1 0.00046 1.59608 19. RY*( 4) C 1 0.00042 1.20983 20. RY*( 5) C 1 0.00032 1.28743 21. RY*( 6) C 1 0.00014 2.01539 22. RY*( 7) C 1 0.00014 1.86076 23. RY*( 8) C 1 0.00009 1.05775 24. RY*( 9) C 1 0.00001 0.62363 25. RY*( 10) C 1 0.00000 1.66504 26. RY*( 11) C 1 0.00000 1.78506 27. RY*( 12) C 1 0.00000 2.34025 28. RY*( 13) C 1 0.00000 22.18814 29. RY*( 14) C 1 0.00000 2.60489 30. RY*( 15) C 1 0.00000 1.82046 31. RY*( 16) C 1 0.00000 2.06869 32. RY*( 17) C 1 0.00000 0.73016 33. RY*( 18) C 1 0.00000 1.16725 34. RY*( 19) C 1 0.00000 1.29448 35. RY*( 20) C 1 0.00000 1.64265 36. RY*( 21) C 1 0.00000 1.73002 37. RY*( 22) C 1 0.00000 3.09966 38. RY*( 1) C 2 0.00162 0.58847 39. RY*( 2) C 2 0.00116 0.58520 40. RY*( 3) C 2 0.00060 1.16071 41. RY*( 4) C 2 0.00013 0.76617 42. RY*( 5) C 2 0.00008 0.69416 43. RY*( 6) C 2 0.00000 1.54175 44. RY*( 7) C 2 0.00001 1.41711 45. RY*( 8) C 2 0.00000 0.83848 46. RY*( 9) C 2 0.00000 2.29893 47. RY*( 10) C 2 0.00000 0.50023 48. RY*( 11) C 2 0.00000 0.05917 49. RY*( 12) C 2 0.00000 2.97830 50. RY*( 13) C 2 0.00000 1.33078 51. RY*( 14) C 2 0.00000 3.04031 52. RY*( 15) C 2 0.00001 1.43485 53. RY*( 16) C 2 0.00000 2.86848 54. RY*( 17) C 2 0.00000 1.17831 55. RY*( 18) C 2 0.00000 2.47924 56. RY*( 19) C 2 0.00000 22.49664 57. RY*( 20) C 2 0.00000 2.94322 58. RY*( 21) C 2 0.00000 1.39092 59. RY*( 22) C 2 0.00000 2.87880 60. RY*( 1) H 3 0.00041 0.86533 61. RY*( 2) H 3 0.00012 1.80971 62. RY*( 3) H 3 0.00013 1.72865 63. RY*( 4) H 3 0.00005 1.78445 64. RY*( 5) H 3 0.00001 2.35323 65. RY*( 1) H 4 0.00045 0.72662 66. RY*( 2) H 4 0.00016 1.84120 67. RY*( 3) H 4 0.00011 1.77489 68. RY*( 4) H 4 0.00006 1.88163 69. RY*( 5) H 4 0.00001 2.36841 70. RY*( 1) H 5 0.00045 0.72662 71. RY*( 2) H 5 0.00016 1.84120 72. RY*( 3) H 5 0.00011 1.77489 73. RY*( 4) H 5 0.00006 1.88163 74. RY*( 5) H 5 0.00001 2.36841 75. RY*( 1) C 6 0.01524 0.80736 76. RY*( 2) C 6 0.00223 1.35572 77. RY*( 3) C 6 0.00119 1.48789 78. RY*( 4) C 6 0.00114 2.30687 79. RY*( 5) C 6 0.00020 0.61580 80. RY*( 6) C 6 0.00018 0.79404 81. RY*( 7) C 6 0.00009 1.54534 82. RY*( 8) C 6 0.00003 4.07491 83. RY*( 9) C 6 0.00000 1.74353 84. RY*( 10) C 6 0.00000 1.19468 85. RY*( 11) C 6 0.00000 0.79178 86. RY*( 12) C 6 0.00000 2.25154 87. RY*( 13) C 6 0.00000 17.49932 88. RY*( 14) C 6 0.00000 2.62280 89. RY*( 15) C 6 0.00000 1.86666 90. RY*( 16) C 6 0.00000 2.20891 91. RY*( 17) C 6 0.00000 2.87259 92. RY*( 18) C 6 0.00000 2.17437 93. RY*( 19) C 6 0.00000 0.80246 94. RY*( 20) C 6 0.00000 2.51745 95. RY*( 21) C 6 0.00000 2.20026 96. RY*( 22) C 6 0.00000 2.01647 97. RY*( 1) O 7 0.00246 1.66129 98. RY*( 2) O 7 0.00062 0.82684 99. RY*( 3) O 7 0.00052 0.89889 100. RY*( 4) O 7 0.00019 0.98070 101. RY*( 5) O 7 0.00005 1.41546 102. RY*( 6) O 7 0.00002 1.41916 103. RY*( 7) O 7 0.00000 49.28863 104. RY*( 8) O 7 0.00000 0.86235 105. RY*( 9) O 7 0.00001 4.97306 106. RY*( 10) O 7 0.00000 0.87302 107. RY*( 11) O 7 0.00000 1.08603 108. RY*( 12) O 7 0.00000 4.27528 109. RY*( 13) O 7 0.00001 1.50695 110. RY*( 14) O 7 0.00000 6.49014 111. RY*( 15) O 7 0.00000 4.52075 112. RY*( 16) O 7 0.00000 6.15240 113. RY*( 17) O 7 0.00000 1.17315 114. RY*( 18) O 7 0.00000 6.09341 115. RY*( 19) O 7 0.00000 1.28304 116. RY*( 20) O 7 0.00000 6.15262 117. RY*( 21) O 7 0.00000 1.37890 118. RY*( 22) O 7 0.00000 6.40201 119. RY*( 1) H 8 0.00068 0.55315 120. RY*( 2) H 8 0.00014 1.79322 121. RY*( 3) H 8 0.00010 1.83792 122. RY*( 4) H 8 0.00008 2.01689 123. RY*( 5) H 8 0.00003 2.28780 124. RY*( 1) H 9 0.00068 0.55315 125. RY*( 2) H 9 0.00014 1.79322 126. RY*( 3) H 9 0.00010 1.83792 127. RY*( 4) H 9 0.00008 2.01689 128. RY*( 5) H 9 0.00003 2.28780 129. BD*( 1) C 1 - C 2 0.00410 0.09816 130. BD*( 1) C 1 - C 6 0.01905 0.16737 131. BD*( 1) C 1 - H 8 0.01305 0.13440 132. BD*( 1) C 1 - H 9 0.01305 0.13440 133. BD*( 1) C 2 - H 3 0.00411 0.20149 134. BD*( 1) C 2 - H 4 0.00415 0.19981 135. BD*( 1) C 2 - H 5 0.00415 0.19981 136. BD*( 1) C 6 - O 7 0.01152 0.52441 137. BD*( 2) C 6 - O 7 0.08943 -0.25367 138. BD*( 3) C 6 - O 7 0.09049 -0.25603 ------------------------------- Total Lewis 29.71103 ( 99.0368%) Valence non-Lewis 0.25309 ( 0.8436%) Rydberg non-Lewis 0.03588 ( 0.1196%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H5O1(1+)\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5O( +1) propynylium\\1,1\C\C,1,1.557870668\H,2,1.089158079,1,106.3235578\H ,2,1.088222767,1,111.0705351,3,118.5073207,0\H,2,1.088222767,1,111.070 5351,3,-118.5073207,0\C,1,1.430450067,2,111.7591364,3,180.,0\O,6,1.115 51423,2,142.4122665,1,180.,0\H,1,1.099487449,2,112.5879676,3,61.033737 54,0\H,1,1.099487449,2,112.5879676,3,-61.03373754,0\\Version=ES64L-G16 RevC.01\State=1-A'\HF=-192.3076336\RMSD=4.012e-09\Dipole=0.6494049,0., -0.1790939\Quadrupole=0.662279,-1.437958,0.775679,0.,1.1751227,0.\PG=C S [SG(C3H1O1),X(H4)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 1 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 07:21:01 2026.