Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122497/Gau-1346331.inp" -scrdir="/scratch/webmo-1704971/122497/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1346332. 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 13-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=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; ----------------- C3H8O isopropanol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.51951 B2 1.52529 B3 1.09418 B4 1.09313 B5 1.09269 B6 1.43556 B7 0.96347 B8 1.09908 B9 1.09112 B10 1.0927 B11 1.09217 A1 112.73291 A2 111.10124 A3 110.86342 A4 110.41086 A5 106.33402 A6 108.77428 A7 108.74303 A8 110.42263 A9 110.28465 A10 110.66232 D1 179.1801 D2 -61.28168 D3 59.07197 D4 122.0764 D5 -178.81791 D6 -120.89315 D7 -179.17721 D8 -59.56208 D9 60.60929 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 1.519512 3 6 0 1.406799 0.000000 2.108938 4 1 0 1.375683 0.014607 3.202583 5 1 0 1.955532 -0.895807 1.806697 6 1 0 1.961669 0.878477 1.770747 7 8 0 -0.731586 1.167316 1.923245 8 1 0 -0.737454 1.212116 2.885659 9 1 0 -0.534386 -0.893136 1.872674 10 1 0 -1.022431 0.014683 -0.380738 11 1 0 0.519234 0.883672 -0.378821 12 1 0 0.501517 -0.890387 -0.385381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519512 0.000000 3 C 2.535095 1.525289 0.000000 4 H 3.485578 2.173809 1.094185 0.000000 5 H 2.809044 2.170035 1.093127 1.764533 0.000000 6 H 2.784854 2.164021 1.092692 1.771950 1.774659 7 O 2.365738 1.435565 2.443318 2.721402 3.389788 8 H 3.215602 1.969625 2.582701 2.449453 3.586039 9 H 2.142468 1.099083 2.149817 2.498203 2.490793 10 H 1.091119 2.157899 3.478485 4.311744 3.805538 11 H 1.092696 2.157347 2.785246 3.783547 3.163224 12 H 1.092166 2.161695 2.798920 3.802192 2.630474 6 7 8 9 10 6 H 0.000000 7 O 2.712989 0.000000 8 H 2.939322 0.963474 0.000000 9 H 3.062563 2.070485 2.345093 0.000000 10 H 3.778872 2.592583 3.490617 2.477940 0.000000 11 H 2.588684 2.635244 3.513398 3.055550 1.769710 12 H 3.147985 3.329330 4.081087 2.484334 1.772453 11 12 11 H 0.000000 12 H 1.774159 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327423 -0.551685 -0.089557 2 6 0 -0.001884 0.037431 0.362998 3 6 0 1.197139 -0.782154 -0.102977 4 1 0 2.136685 -0.327036 0.224681 5 1 0 1.160211 -1.794389 0.308051 6 1 0 1.211847 -0.849838 -1.193472 7 8 0 0.046808 1.372618 -0.162122 8 1 0 0.885529 1.774436 0.089616 9 1 0 0.005778 0.087701 1.460904 10 1 0 -2.156621 0.070414 0.250979 11 1 0 -1.365271 -0.605751 -1.180258 12 1 0 -1.459617 -1.558034 0.313695 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6410315 8.0300765 4.7499790 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 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 **** 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 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 **** 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 **** 10 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 **** 11 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 **** 12 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 164 symmetry adapted cartesian basis functions of A symmetry. There are 156 symmetry adapted basis functions of A symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5773066791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 156 RedAO= T EigKep= 7.08D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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. Keep R1 ints in memory in canonical form, NReq=77235630. 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) = -194.428777645 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0044 ********************************************************************** 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) 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) (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 -- -19.12149 -10.22397 -10.16389 -10.15748 -1.02196 Alpha occ. eigenvalues -- -0.77704 -0.69578 -0.59197 -0.51755 -0.45896 Alpha occ. eigenvalues -- -0.44016 -0.39662 -0.38651 -0.37336 -0.36133 Alpha occ. eigenvalues -- -0.33090 -0.27875 Alpha virt. eigenvalues -- -0.00233 0.02532 0.02950 0.03631 0.05980 Alpha virt. eigenvalues -- 0.06568 0.07073 0.07543 0.08610 0.10722 Alpha virt. eigenvalues -- 0.10875 0.12958 0.15405 0.16543 0.17714 Alpha virt. eigenvalues -- 0.18959 0.19342 0.20708 0.21031 0.22899 Alpha virt. eigenvalues -- 0.23771 0.24779 0.26547 0.27273 0.29546 Alpha virt. eigenvalues -- 0.31023 0.34446 0.38619 0.40367 0.44242 Alpha virt. eigenvalues -- 0.45667 0.47653 0.48517 0.51174 0.53127 Alpha virt. eigenvalues -- 0.56288 0.58227 0.58660 0.60001 0.60662 Alpha virt. eigenvalues -- 0.62689 0.64601 0.68025 0.70588 0.72200 Alpha virt. eigenvalues -- 0.73317 0.78663 0.85339 0.90272 0.91925 Alpha virt. eigenvalues -- 0.93278 0.99642 1.02620 1.04349 1.08526 Alpha virt. eigenvalues -- 1.09277 1.11070 1.14840 1.20802 1.21627 Alpha virt. eigenvalues -- 1.25157 1.28173 1.30683 1.31798 1.38882 Alpha virt. eigenvalues -- 1.42805 1.45660 1.46801 1.52775 1.60953 Alpha virt. eigenvalues -- 1.67727 1.70585 1.74833 1.79645 1.80956 Alpha virt. eigenvalues -- 1.89087 1.93208 1.95721 2.03169 2.09498 Alpha virt. eigenvalues -- 2.15142 2.16088 2.18798 2.21367 2.23756 Alpha virt. eigenvalues -- 2.28228 2.31594 2.35293 2.36591 2.38231 Alpha virt. eigenvalues -- 2.40008 2.44547 2.45380 2.49351 2.61045 Alpha virt. eigenvalues -- 2.62582 2.67370 2.68892 2.70235 2.76241 Alpha virt. eigenvalues -- 2.81653 2.85172 2.95227 3.04256 3.21336 Alpha virt. eigenvalues -- 3.22883 3.28116 3.30477 3.32284 3.40661 Alpha virt. eigenvalues -- 3.42953 3.44656 3.48252 3.52863 3.56431 Alpha virt. eigenvalues -- 3.58825 3.61335 3.62042 3.69124 3.69824 Alpha virt. eigenvalues -- 4.00465 4.20848 4.22243 4.25697 4.26515 Alpha virt. eigenvalues -- 4.38114 4.53920 5.07023 5.40613 5.79155 Alpha virt. eigenvalues -- 6.88976 7.01616 7.04933 7.18103 7.33802 Alpha virt. eigenvalues -- 23.84985 23.99541 24.02014 49.96887 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12149 -10.22397 -10.16389 -10.15748 -1.02196 1 1 C 1S 0.00000 0.00102 -0.00040 0.56294 -0.00918 2 2S -0.00000 0.00081 -0.00030 0.46311 -0.01403 3 2PX 0.00006 0.00041 0.00013 0.00016 0.00697 4 2PY 0.00007 0.00018 -0.00007 -0.00000 0.00568 5 2PZ -0.00000 0.00011 -0.00006 0.00011 0.00129 6 3S 0.00003 0.00064 -0.00031 0.02037 0.03520 7 3PX -0.00037 -0.00083 -0.00085 -0.00080 0.01448 8 3PY -0.00049 -0.00040 0.00039 -0.00030 0.01291 9 3PZ -0.00001 0.00004 0.00028 -0.00038 0.00144 10 4S -0.00230 0.00368 -0.00033 -0.00954 0.03434 11 4PX -0.00125 0.00011 -0.00009 -0.00271 0.01237 12 4PY -0.00123 0.00008 0.00020 -0.00130 0.01396 13 4PZ 0.00033 -0.00028 -0.00021 -0.00039 -0.00156 14 5S 0.00810 -0.00172 -0.00225 -0.01955 -0.04361 15 5PX 0.00184 -0.00052 -0.00030 -0.00326 -0.01081 16 5PY 0.00150 -0.00031 -0.00050 -0.00159 -0.00902 17 5PZ 0.00008 0.00043 -0.00042 -0.00075 0.00007 18 6D 0 0.00004 0.00003 0.00007 0.00001 -0.00105 19 6D+1 -0.00003 0.00003 0.00001 -0.00006 0.00050 20 6D-1 0.00003 0.00002 -0.00006 -0.00002 0.00010 21 6D+2 0.00006 0.00000 -0.00006 -0.00001 0.00015 22 6D-2 -0.00001 -0.00002 0.00001 -0.00004 0.00151 23 7D 0 -0.00018 -0.00014 -0.00064 0.00052 0.00095 24 7D+1 0.00003 -0.00088 -0.00040 -0.00067 -0.00021 25 7D-1 -0.00044 -0.00048 0.00081 -0.00033 0.00438 26 7D+2 -0.00062 -0.00103 0.00027 -0.00101 0.00541 27 7D-2 -0.00006 -0.00085 -0.00078 -0.00094 0.00258 28 2 C 1S 0.00002 0.56310 -0.00111 -0.00104 -0.04186 29 2S -0.00009 0.46324 -0.00096 -0.00091 -0.06446 30 2PX -0.00002 0.00007 0.00038 -0.00043 0.00387 31 2PY -0.00004 0.00058 -0.00030 -0.00023 0.04168 32 2PZ -0.00000 -0.00055 -0.00019 -0.00020 -0.01604 33 3S -0.00023 0.01918 0.00058 0.00057 0.16889 34 3PX 0.00007 -0.00005 -0.00040 0.00048 0.00580 35 3PY 0.00116 0.00023 0.00051 0.00045 0.05747 36 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0.00000 131 132 133 134 135 131 4PY 0.00154 132 4PZ -0.00000 0.00161 133 9 H 1S -0.00000 -0.00000 0.08465 134 2S -0.00000 -0.00004 0.08725 0.18153 135 3S -0.00004 -0.00019 0.02006 0.06441 0.05127 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 139 10 H 1S -0.00000 -0.00000 -0.00000 -0.00002 -0.00030 140 2S -0.00000 0.00000 -0.00002 -0.00042 -0.00173 141 3S -0.00000 0.00000 -0.00033 -0.00154 -0.00237 142 4PX -0.00000 0.00000 -0.00000 -0.00003 -0.00011 143 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 144 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 145 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00031 146 2S -0.00000 0.00000 0.00000 0.00011 0.00189 147 3S 0.00000 0.00000 0.00032 0.00176 0.00402 148 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 149 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 150 4PZ 0.00000 0.00000 0.00000 0.00000 0.00005 151 12 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00030 152 2S 0.00000 0.00000 -0.00002 -0.00024 -0.00136 153 3S 0.00000 0.00000 -0.00017 -0.00060 -0.00132 154 4PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 155 4PY 0.00000 -0.00000 -0.00000 -0.00001 -0.00007 156 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 136 137 138 139 140 136 4PX 0.00024 137 4PY -0.00000 0.00016 138 4PZ -0.00000 -0.00000 0.00152 139 10 H 1S -0.00000 -0.00000 -0.00000 0.08317 140 2S -0.00001 -0.00000 -0.00001 0.08225 0.16419 141 3S -0.00005 -0.00000 -0.00003 0.01439 0.04421 142 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 143 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 11 H 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00061 146 2S -0.00000 -0.00000 0.00000 -0.00060 -0.00436 147 3S -0.00001 -0.00000 0.00005 -0.00174 -0.00662 148 4PX 0.00000 0.00000 0.00000 0.00003 0.00027 149 4PY 0.00000 -0.00000 0.00000 0.00002 0.00017 150 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00003 151 12 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00059 152 2S -0.00001 -0.00000 -0.00001 -0.00063 -0.00450 153 3S -0.00002 -0.00001 -0.00002 -0.00192 -0.00709 154 4PX 0.00000 0.00000 -0.00000 0.00002 0.00024 155 4PY 0.00000 -0.00000 -0.00000 0.00002 0.00017 156 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00001 141 142 143 144 145 141 3S 0.02443 142 4PX 0.00000 0.00100 143 4PY 0.00000 -0.00000 0.00064 144 4PZ 0.00000 0.00000 -0.00000 0.00039 145 11 H 1S -0.00191 -0.00001 -0.00000 0.00006 0.08299 146 2S -0.00716 -0.00011 -0.00006 0.00057 0.08237 147 3S -0.00475 -0.00012 -0.00007 0.00020 0.01431 148 4PX 0.00012 0.00000 0.00001 0.00001 0.00000 149 4PY 0.00007 0.00001 -0.00000 0.00001 0.00000 150 4PZ -0.00019 0.00000 0.00000 0.00004 0.00000 151 12 H 1S -0.00184 -0.00001 0.00006 0.00000 -0.00001 152 2S -0.00704 -0.00012 0.00049 0.00001 -0.00059 153 3S -0.00438 -0.00012 0.00010 0.00001 -0.00239 154 4PX 0.00012 0.00000 0.00001 -0.00000 -0.00000 155 4PY -0.00012 0.00001 0.00005 0.00000 -0.00001 156 4PZ -0.00001 -0.00000 0.00000 0.00000 0.00006 146 147 148 149 150 146 2S 0.16490 147 3S 0.04422 0.02552 148 4PX 0.00000 0.00000 0.00028 149 4PY 0.00000 0.00000 -0.00000 0.00030 150 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00142 151 12 H 1S -0.00058 -0.00207 0.00000 0.00004 0.00001 152 2S -0.00424 -0.00767 0.00000 0.00038 0.00001 153 3S -0.00884 -0.00631 0.00000 0.00018 -0.00024 154 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 155 4PY -0.00015 -0.00019 0.00000 0.00001 0.00001 156 4PZ 0.00056 0.00016 -0.00000 0.00001 0.00004 151 152 153 154 155 151 12 H 1S 0.08303 152 2S 0.08293 0.16718 153 3S 0.01570 0.04856 0.02836 154 4PX 0.00000 0.00000 0.00000 0.00033 155 4PY 0.00000 0.00000 0.00000 0.00000 0.00127 156 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 156 4PZ 0.00042 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88544 3 2PX 0.21610 4 2PY 0.22224 5 2PZ 0.22284 6 3S 0.74845 7 3PX 0.49631 8 3PY 0.49292 9 3PZ 0.49268 10 4S 0.45414 11 4PX 0.25969 12 4PY 0.29949 13 4PZ 0.31477 14 5S 0.07792 15 5PX -0.00143 16 5PY 0.00592 17 5PZ 0.01398 18 6D 0 0.00386 19 6D+1 0.00139 20 6D-1 0.00145 21 6D+2 0.00273 22 6D-2 0.00274 23 7D 0 0.00871 24 7D+1 0.00883 25 7D-1 0.00435 26 7D+2 0.00881 27 7D-2 0.00643 28 2 C 1S 1.10341 29 2S 0.88554 30 2PX 0.22408 31 2PY 0.17521 32 2PZ 0.22241 33 3S 0.75847 34 3PX 0.52603 35 3PY 0.41697 36 3PZ 0.49811 37 4S 0.32192 38 4PX 0.20562 39 4PY 0.12602 40 4PZ 0.21090 41 5S -0.00879 42 5PX -0.02310 43 5PY -0.00361 44 5PZ 0.01125 45 6D 0 0.00646 46 6D+1 0.00199 47 6D-1 0.00408 48 6D+2 0.00605 49 6D-2 0.00506 50 7D 0 0.03778 51 7D+1 0.02072 52 7D-1 0.03145 53 7D+2 0.04044 54 7D-2 0.04618 55 3 C 1S 1.10316 56 2S 0.88544 57 2PX 0.21658 58 2PY 0.22021 59 2PZ 0.22284 60 3S 0.74922 61 3PX 0.49304 62 3PY 0.49087 63 3PZ 0.49220 64 4S 0.45854 65 4PX 0.26303 66 4PY 0.30877 67 4PZ 0.31647 68 5S 0.12060 69 5PX 0.00440 70 5PY 0.00502 71 5PZ 0.01093 72 6D 0 0.00384 73 6D+1 0.00127 74 6D-1 0.00154 75 6D+2 0.00288 76 6D-2 0.00259 77 7D 0 0.01095 78 7D+1 0.00723 79 7D-1 0.00505 80 7D+2 0.00808 81 7D-2 0.00732 82 4 H 1S 0.27988 83 2S 0.49806 84 3S 0.09329 85 4PX 0.01272 86 4PY 0.00609 87 4PZ 0.00570 88 5 H 1S 0.27896 89 2S 0.49559 90 3S 0.08387 91 4PX 0.00473 92 4PY 0.01384 93 4PZ 0.00617 94 6 H 1S 0.27909 95 2S 0.49283 96 3S 0.07606 97 4PX 0.00464 98 4PY 0.00483 99 4PZ 0.01514 100 7 O 1S 1.08390 101 2S 0.90910 102 2PX 0.31981 103 2PY 0.28702 104 2PZ 0.36912 105 3S 0.99746 106 3PX 0.66761 107 3PY 0.62561 108 3PZ 0.75151 109 4S 0.84167 110 4PX 0.46574 111 4PY 0.43675 112 4PZ 0.59837 113 5S -0.04421 114 5PX 0.00671 115 5PY 0.00952 116 5PZ 0.06522 117 6D 0 0.00028 118 6D+1 0.00032 119 6D-1 0.00039 120 6D+2 0.00073 121 6D-2 0.00044 122 7D 0 0.00336 123 7D+1 0.00286 124 7D-1 0.00578 125 7D+2 0.00740 126 7D-2 0.00462 127 8 H 1S 0.27280 128 2S 0.36411 129 3S 0.04942 130 4PX 0.02624 131 4PY 0.01708 132 4PZ 0.01908 133 9 H 1S 0.28485 134 2S 0.51675 135 3S 0.10114 136 4PX 0.00420 137 4PY 0.00284 138 4PZ 0.01577 139 10 H 1S 0.27957 140 2S 0.49269 141 3S 0.07772 142 4PX 0.01092 143 4PY 0.00795 144 4PZ 0.00574 145 11 H 1S 0.27913 146 2S 0.49424 147 3S 0.08034 148 4PX 0.00458 149 4PY 0.00490 150 4PZ 0.01503 151 12 H 1S 0.27960 152 2S 0.49755 153 3S 0.08593 154 4PX 0.00497 155 4PY 0.01350 156 4PZ 0.00608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169928 0.261227 -0.119477 0.018299 -0.001863 -0.012101 2 C 0.261227 4.781119 0.324824 -0.026723 -0.043643 -0.047460 3 C -0.119477 0.324824 5.048594 0.384295 0.412697 0.435507 4 H 0.018299 -0.026723 0.384295 0.590792 -0.027364 -0.030502 5 H -0.001863 -0.043643 0.412697 -0.027364 0.569777 -0.031751 6 H -0.012101 -0.047460 0.435507 -0.030502 -0.031751 0.552082 7 O -0.131099 0.283645 -0.036388 -0.010213 0.008736 -0.003384 8 H 0.023218 -0.010628 -0.013808 0.006871 0.000246 -0.001493 9 H -0.082317 0.431499 -0.018183 -0.009100 -0.004014 0.007519 10 H 0.398076 -0.030959 0.014748 -0.000358 -0.000090 -0.000129 11 H 0.418502 -0.037801 -0.010158 -0.000254 0.000027 0.004160 12 H 0.411509 -0.034431 -0.010570 -0.000003 0.000394 0.000154 7 8 9 10 11 12 1 C -0.131099 0.023218 -0.082317 0.398076 0.418502 0.411509 2 C 0.283645 -0.010628 0.431499 -0.030959 -0.037801 -0.034431 3 C -0.036388 -0.013808 -0.018183 0.014748 -0.010158 -0.010570 4 H -0.010213 0.006871 -0.009100 -0.000358 -0.000254 -0.000003 5 H 0.008736 0.000246 -0.004014 -0.000090 0.000027 0.000394 6 H -0.003384 -0.001493 0.007519 -0.000129 0.004160 0.000154 7 O 8.110458 0.243083 -0.052774 -0.001091 -0.003298 0.009426 8 H 0.243083 0.509464 -0.007154 -0.000260 -0.000078 -0.000727 9 H -0.052774 -0.007154 0.662822 -0.007001 0.008489 -0.004222 10 H -0.001091 -0.000260 -0.007001 0.555488 -0.026764 -0.027062 11 H -0.003298 -0.000078 0.008489 -0.026764 0.557215 -0.031819 12 H 0.009426 -0.000727 -0.004222 -0.027062 -0.031819 0.574991 Mulliken charges: 1 1 C -0.353901 2 C 0.149332 3 C -0.412081 4 H 0.104259 5 H 0.116847 6 H 0.127396 7 O -0.417100 8 H 0.251268 9 H 0.074436 10 H 0.125402 11 H 0.121781 12 H 0.112360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005642 2 C 0.223769 3 C -0.063578 7 O -0.165832 Electronic spatial extent (au): = 320.4181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1574 Y= -0.8792 Z= 0.8869 Tot= 1.7027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6978 YY= -27.6106 ZZ= -27.2233 XY= 2.7490 XZ= 0.2797 YZ= 1.1199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1461 YY= -0.7667 ZZ= -0.3794 XY= 2.7490 XZ= 0.2797 YZ= 1.1199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5684 YYY= 5.5123 ZZZ= -0.5089 XYY= 5.5939 XXY= 5.5482 XXZ= 0.7292 XZZ= 0.0794 YZZ= 1.0125 YYZ= 2.3022 XYZ= 0.4635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.5215 YYYY= -158.5839 ZZZZ= -57.6391 XXXY= 4.0174 XXXZ= 0.3948 YYYX= 13.2308 YYYZ= -1.0615 ZZZX= 0.3280 ZZZY= 1.5814 XXYY= -58.9515 XXZZ= -45.3035 YYZZ= -39.1330 XXYZ= 0.4790 YYXZ= 0.4972 ZZXY= 0.6185 N-N= 1.345773066791D+02 E-N=-7.227724230361D+02 KE= 1.935842870073D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.121488 29.129556 2 O -10.223974 15.962316 3 O -10.163891 15.954513 4 O -10.157477 15.954341 5 O -1.021955 2.532356 6 O -0.777042 1.515978 7 O -0.695776 1.346622 8 O -0.591971 1.550444 9 O -0.517553 1.407781 10 O -0.458963 1.165283 11 O -0.440164 1.289419 12 O -0.396618 1.111969 13 O -0.386512 1.190054 14 O -0.373364 1.519951 15 O -0.361330 1.283326 16 O -0.330902 1.759761 17 O -0.278751 2.118475 18 V -0.002331 0.419650 19 V 0.025318 0.357878 20 V 0.029496 0.287204 21 V 0.036313 0.331537 22 V 0.059805 0.365536 23 V 0.065678 0.333744 24 V 0.070729 0.358659 25 V 0.075431 0.230898 26 V 0.086104 0.316473 27 V 0.107223 0.407185 28 V 0.108748 0.351351 29 V 0.129582 0.323067 30 V 0.154052 0.645638 31 V 0.165431 0.808484 32 V 0.177139 0.748879 33 V 0.189589 0.868478 34 V 0.193418 0.709317 35 V 0.207081 1.412671 36 V 0.210314 0.795556 37 V 0.228989 0.972344 38 V 0.237707 1.060156 39 V 0.247791 1.019276 40 V 0.265472 0.827174 41 V 0.272729 0.953545 42 V 0.295456 1.004683 43 V 0.310233 0.899506 44 V 0.344461 0.856260 45 V 0.386189 0.933886 46 V 0.403672 0.863778 47 V 0.442418 1.061047 48 V 0.456666 1.085836 49 V 0.476526 1.226190 50 V 0.485174 0.927125 51 V 0.511740 1.498694 52 V 0.531269 2.073527 53 V 0.562880 1.755060 54 V 0.582271 1.476496 55 V 0.586601 1.552094 56 V 0.600009 1.837564 57 V 0.606624 1.609747 58 V 0.626891 1.727643 59 V 0.646008 1.584415 60 V 0.680252 1.742484 61 V 0.705884 1.512473 62 V 0.722001 1.814493 63 V 0.733170 1.761254 64 V 0.786627 2.162269 65 V 0.853394 1.758264 66 V 0.902720 1.634919 67 V 0.919252 1.636834 68 V 0.932782 1.751518 69 V 0.996424 1.761898 70 V 1.026199 1.731830 71 V 1.043491 2.014537 72 V 1.085255 2.135485 73 V 1.092768 1.717173 74 V 1.110702 2.136938 75 V 1.148395 1.956181 76 V 1.208021 2.006979 77 V 1.216274 1.996804 78 V 1.251574 2.294331 79 V 1.281729 2.226306 80 V 1.306826 2.288419 81 V 1.317976 2.403576 82 V 1.388816 2.807972 83 V 1.428051 2.434457 84 V 1.456600 2.207363 85 V 1.468013 2.111469 86 V 1.527747 3.306307 87 V 1.609526 2.771548 88 V 1.677275 2.557629 89 V 1.705847 2.432161 90 V 1.748332 2.625533 91 V 1.796446 2.703793 92 V 1.809564 2.588763 93 V 1.890874 2.744859 94 V 1.932079 2.814135 95 V 1.957211 2.834527 96 V 2.031689 2.929079 97 V 2.094979 2.984653 98 V 2.151420 3.261808 99 V 2.160885 3.743244 100 V 2.187980 3.776460 101 V 2.213672 3.763344 102 V 2.237555 3.898783 103 V 2.282282 4.032382 104 V 2.315936 4.038671 105 V 2.352929 3.941003 106 V 2.365912 4.225158 107 V 2.382306 3.589203 108 V 2.400075 3.423263 109 V 2.445471 3.289090 110 V 2.453795 3.305923 111 V 2.493512 3.511464 112 V 2.610454 4.007058 113 V 2.625819 3.903756 114 V 2.673700 3.994331 115 V 2.688915 4.135175 116 V 2.702348 3.997579 117 V 2.762411 4.302174 118 V 2.816535 5.343784 119 V 2.851721 4.788341 120 V 2.952266 4.935403 121 V 3.042560 5.441251 122 V 3.213362 5.897504 123 V 3.228831 5.960877 124 V 3.281159 5.872922 125 V 3.304766 5.854648 126 V 3.322845 5.968799 127 V 3.406614 5.363535 128 V 3.429529 5.293269 129 V 3.446559 5.257389 130 V 3.482525 5.196419 131 V 3.528632 6.242964 132 V 3.564315 6.219318 133 V 3.588245 5.508799 134 V 3.613352 5.654698 135 V 3.620424 5.714518 136 V 3.691240 5.688775 137 V 3.698238 5.428601 138 V 4.004650 6.381890 139 V 4.208479 6.222084 140 V 4.222429 6.138421 141 V 4.256972 6.433069 142 V 4.265152 6.416323 143 V 4.381136 6.931333 144 V 4.539199 7.284198 145 V 5.070229 11.779484 146 V 5.406127 11.826197 147 V 5.791548 12.193770 148 V 6.889759 10.289929 149 V 7.016162 10.404187 150 V 7.049331 10.438695 151 V 7.181029 10.597012 152 V 7.338020 10.792903 153 V 23.849855 60.279666 154 V 23.995412 60.396560 155 V 24.020144 60.381028 156 V 49.968869 123.696650 Total kinetic energy from orbitals= 1.935842870073D+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: C3H8O isopropanol Storage needed: 73752 in NPA, 97983 in NBO ( 104856760 available) GSVD: LWork= 7416 too small for GESVD, short by 25614 words or 25614 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -10.01464 2 C 1 S Val( 2S) 1.08986 -0.24667 3 C 1 S Ryd( 4S) 0.00124 0.80867 4 C 1 S Ryd( 3S) 0.00048 0.62466 5 C 1 S Ryd( 5S) 0.00000 23.36319 6 C 1 px Val( 2p) 1.10380 -0.08896 7 C 1 px Ryd( 4p) 0.00199 0.55249 8 C 1 px Ryd( 3p) 0.00044 0.25671 9 C 1 px Ryd( 5p) 0.00007 3.18375 10 C 1 py Val( 2p) 1.18123 -0.08559 11 C 1 py Ryd( 4p) 0.00292 0.59310 12 C 1 py Ryd( 3p) 0.00021 0.21520 13 C 1 py Ryd( 5p) 0.00002 3.24299 14 C 1 pz Val( 2p) 1.19642 -0.08801 15 C 1 pz Ryd( 4p) 0.00104 0.54465 16 C 1 pz Ryd( 3p) 0.00019 0.24213 17 C 1 pz Ryd( 5p) 0.00003 3.18912 18 C 1 dxy Ryd( 3d) 0.00102 1.75722 19 C 1 dxy Ryd( 4d) 0.00010 3.03553 20 C 1 dxz Ryd( 3d) 0.00054 1.63517 21 C 1 dxz Ryd( 4d) 0.00007 2.86454 22 C 1 dyz Ryd( 3d) 0.00086 1.62084 23 C 1 dyz Ryd( 4d) 0.00006 2.86948 24 C 1 dx2y2 Ryd( 3d) 0.00102 1.73757 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.01956 26 C 1 dz2 Ryd( 3d) 0.00157 1.81538 27 C 1 dz2 Ryd( 4d) 0.00004 3.11926 28 C 2 S Cor( 1S) 1.99924 -10.09919 29 C 2 S Val( 2S) 0.95349 -0.22856 30 C 2 S Ryd( 3S) 0.00374 0.77871 31 C 2 S Ryd( 4S) 0.00040 1.02118 32 C 2 S Ryd( 5S) 0.00001 22.99449 33 C 2 px Val( 2p) 1.04656 -0.09201 34 C 2 px Ryd( 4p) 0.00189 0.76618 35 C 2 px Ryd( 3p) 0.00055 0.41852 36 C 2 px Ryd( 5p) 0.00016 2.81330 37 C 2 py Val( 2p) 0.77050 -0.07192 38 C 2 py Ryd( 4p) 0.00377 0.70267 39 C 2 py Ryd( 3p) 0.00064 0.38861 40 C 2 py Ryd( 5p) 0.00018 2.91952 41 C 2 pz Val( 2p) 1.09260 -0.08779 42 C 2 pz Ryd( 4p) 0.00265 0.78824 43 C 2 pz Ryd( 3p) 0.00025 0.33897 44 C 2 pz Ryd( 5p) 0.00024 2.94766 45 C 2 dxy Ryd( 3d) 0.00139 1.88585 46 C 2 dxy Ryd( 4d) 0.00021 3.03644 47 C 2 dxz Ryd( 3d) 0.00052 1.82013 48 C 2 dxz Ryd( 4d) 0.00022 2.86868 49 C 2 dyz Ryd( 3d) 0.00165 1.85066 50 C 2 dyz Ryd( 4d) 0.00046 2.87250 51 C 2 dx2y2 Ryd( 3d) 0.00115 1.89057 52 C 2 dx2y2 Ryd( 4d) 0.00042 3.03685 53 C 2 dz2 Ryd( 3d) 0.00216 1.91940 54 C 2 dz2 Ryd( 4d) 0.00007 3.06762 55 C 3 S Cor( 1S) 1.99933 -10.02159 56 C 3 S Val( 2S) 1.09453 -0.25575 57 C 3 S Ryd( 3S) 0.00156 0.56343 58 C 3 S Ryd( 4S) 0.00031 0.83581 59 C 3 S Ryd( 5S) 0.00000 23.35301 60 C 3 px Val( 2p) 1.12355 -0.09445 61 C 3 px Ryd( 4p) 0.00193 0.54894 62 C 3 px Ryd( 3p) 0.00039 0.27138 63 C 3 px Ryd( 5p) 0.00006 3.19661 64 C 3 py Val( 2p) 1.16711 -0.09561 65 C 3 py Ryd( 4p) 0.00244 0.52819 66 C 3 py Ryd( 3p) 0.00015 0.22539 67 C 3 py Ryd( 5p) 0.00004 3.21676 68 C 3 pz Val( 2p) 1.19815 -0.09458 69 C 3 pz Ryd( 4p) 0.00058 0.52585 70 C 3 pz Ryd( 3p) 0.00023 0.24991 71 C 3 pz Ryd( 5p) 0.00004 3.18458 72 C 3 dxy Ryd( 3d) 0.00105 1.76969 73 C 3 dxy Ryd( 4d) 0.00010 3.02441 74 C 3 dxz Ryd( 3d) 0.00054 1.62151 75 C 3 dxz Ryd( 4d) 0.00005 2.84929 76 C 3 dyz Ryd( 3d) 0.00086 1.62625 77 C 3 dyz Ryd( 4d) 0.00007 2.85880 78 C 3 dx2y2 Ryd( 3d) 0.00087 1.72111 79 C 3 dx2y2 Ryd( 4d) 0.00013 2.99433 80 C 3 dz2 Ryd( 3d) 0.00159 1.81348 81 C 3 dz2 Ryd( 4d) 0.00004 3.09204 82 H 4 S Val( 1S) 0.80566 0.02396 83 H 4 S Ryd( 2S) 0.00085 0.71480 84 H 4 S Ryd( 3S) 0.00010 2.03658 85 H 4 px Ryd( 2p) 0.00027 2.64247 86 H 4 py Ryd( 2p) 0.00012 2.14102 87 H 4 pz Ryd( 2p) 0.00012 2.02829 88 H 5 S Val( 1S) 0.79580 0.02873 89 H 5 S Ryd( 2S) 0.00080 0.79055 90 H 5 S Ryd( 3S) 0.00009 1.98222 91 H 5 px Ryd( 2p) 0.00013 2.04601 92 H 5 py Ryd( 2p) 0.00024 2.71826 93 H 5 pz Ryd( 2p) 0.00013 2.07848 94 H 6 S Val( 1S) 0.79573 0.03506 95 H 6 S Ryd( 2S) 0.00144 0.80710 96 H 6 S Ryd( 3S) 0.00009 1.97753 97 H 6 px Ryd( 2p) 0.00012 2.04267 98 H 6 py Ryd( 2p) 0.00011 1.98982 99 H 6 pz Ryd( 2p) 0.00028 2.80461 100 O 7 S Cor( 1S) 1.99978 -18.91308 101 O 7 S Val( 2S) 1.68475 -0.89743 102 O 7 S Ryd( 3S) 0.00060 1.25651 103 O 7 S Ryd( 4S) 0.00021 1.82692 104 O 7 S Ryd( 5S) 0.00000 49.45394 105 O 7 px Val( 2p) 1.66723 -0.28329 106 O 7 px Ryd( 3p) 0.00262 0.74246 107 O 7 px Ryd( 4p) 0.00011 0.98775 108 O 7 px Ryd( 5p) 0.00002 5.24524 109 O 7 py Val( 2p) 1.51270 -0.28696 110 O 7 py Ryd( 3p) 0.00256 0.54888 111 O 7 py Ryd( 4p) 0.00036 0.84765 112 O 7 py Ryd( 5p) 0.00001 5.19347 113 O 7 pz Val( 2p) 1.87229 -0.29692 114 O 7 pz Ryd( 3p) 0.00250 0.57598 115 O 7 pz Ryd( 4p) 0.00016 0.91449 116 O 7 pz Ryd( 5p) 0.00002 4.98541 117 O 7 dxy Ryd( 3d) 0.00106 2.32140 118 O 7 dxy Ryd( 4d) 0.00004 7.03914 119 O 7 dxz Ryd( 3d) 0.00123 2.06079 120 O 7 dxz Ryd( 4d) 0.00002 6.82981 121 O 7 dyz Ryd( 3d) 0.00084 2.22316 122 O 7 dyz Ryd( 4d) 0.00003 7.00349 123 O 7 dx2y2 Ryd( 3d) 0.00099 2.32569 124 O 7 dx2y2 Ryd( 4d) 0.00005 7.09307 125 O 7 dz2 Ryd( 3d) 0.00126 2.10570 126 O 7 dz2 Ryd( 4d) 0.00002 6.87323 127 H 8 S Val( 1S) 0.53861 0.11833 128 H 8 S Ryd( 2S) 0.00071 0.57437 129 H 8 S Ryd( 3S) 0.00042 2.13867 130 H 8 px Ryd( 2p) 0.00084 2.44415 131 H 8 py Ryd( 2p) 0.00081 2.02343 132 H 8 pz Ryd( 2p) 0.00131 1.77630 133 H 9 S Val( 1S) 0.84487 0.01127 134 H 9 S Ryd( 2S) 0.00186 0.66548 135 H 9 S Ryd( 3S) 0.00009 2.23427 136 H 9 px Ryd( 2p) 0.00017 2.16488 137 H 9 py Ryd( 2p) 0.00008 2.16194 138 H 9 pz Ryd( 2p) 0.00041 2.89170 139 H 10 S Val( 1S) 0.78951 0.04570 140 H 10 S Ryd( 2S) 0.00060 0.81938 141 H 10 S Ryd( 3S) 0.00010 1.96077 142 H 10 px Ryd( 2p) 0.00021 2.55233 143 H 10 py Ryd( 2p) 0.00014 2.27012 144 H 10 pz Ryd( 2p) 0.00011 2.05218 145 H 11 S Val( 1S) 0.79701 0.03967 146 H 11 S Ryd( 2S) 0.00126 0.83748 147 H 11 S Ryd( 3S) 0.00010 1.96608 148 H 11 px Ryd( 2p) 0.00012 2.06255 149 H 11 py Ryd( 2p) 0.00011 1.99012 150 H 11 pz Ryd( 2p) 0.00027 2.81382 151 H 12 S Val( 1S) 0.80015 0.03225 152 H 12 S Ryd( 2S) 0.00048 0.80305 153 H 12 S Ryd( 3S) 0.00011 1.98628 154 H 12 px Ryd( 2p) 0.00013 2.07782 155 H 12 py Ryd( 2p) 0.00022 2.70218 156 H 12 pz Ryd( 2p) 0.00012 2.08491 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58465 1.99932 4.57131 0.01402 6.58465 C 2 0.11488 1.99924 3.86314 0.02273 5.88512 C 3 -0.59573 1.99933 4.58334 0.01306 6.59573 H 4 0.19289 0.00000 0.80566 0.00146 0.80711 H 5 0.20281 0.00000 0.79580 0.00139 0.79719 H 6 0.20223 0.00000 0.79573 0.00203 0.79777 O 7 -0.75146 1.99978 6.73696 0.01472 8.75146 H 8 0.45729 0.00000 0.53861 0.00410 0.54271 H 9 0.15251 0.00000 0.84487 0.00261 0.84749 H 10 0.20933 0.00000 0.78951 0.00117 0.79067 H 11 0.20112 0.00000 0.79701 0.00187 0.79888 H 12 0.19879 0.00000 0.80015 0.00106 0.80121 ======================================================================= * Total * 0.00000 7.99767 25.92211 0.08022 34.00000 Natural Population -------------------------------------------------------- Core 7.99767 ( 99.9709% of 8) Valence 25.92211 ( 99.7004% of 26) Natural Minimal Basis 33.91978 ( 99.7641% of 34) Natural Rydberg Basis 0.08022 ( 0.2359% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.48)4p( 0.01) C 2 [core]2S( 0.95)2p( 2.91)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.09)2p( 3.49) H 4 1S( 0.81) H 5 1S( 0.80) H 6 1S( 0.80) O 7 [core]2S( 1.68)2p( 5.05)3p( 0.01)3d( 0.01) H 8 1S( 0.54) H 9 1S( 0.84) H 10 1S( 0.79) H 11 1S( 0.80) H 12 1S( 0.80) 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 33.79704 0.20296 4 11 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99767 ( 99.971% of 8) Valence Lewis 25.79937 ( 99.228% of 26) ================== ============================ Total Lewis 33.79704 ( 99.403% of 34) ----------------------------------------------------- Valence non-Lewis 0.15653 ( 0.460% of 34) Rydberg non-Lewis 0.04643 ( 0.137% of 34) ================== ============================ Total non-Lewis 0.20296 ( 0.597% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98518) BD ( 1) C 1 - C 2 ( 49.17%) 0.7012* C 1 s( 29.05%)p 2.44( 70.83%)d 0.00( 0.11%) 0.0003 0.5387 0.0180 -0.0010 0.0005 0.7341 -0.0096 -0.0162 -0.0027 0.3218 -0.0119 -0.0038 0.0006 0.2554 -0.0093 -0.0033 0.0008 0.0194 -0.0017 0.0147 -0.0012 0.0065 -0.0003 0.0175 -0.0006 -0.0138 0.0020 ( 50.83%) 0.7129* C 2 s( 28.82%)p 2.47( 71.10%)d 0.00( 0.09%) 0.0001 0.5367 -0.0116 -0.0015 0.0003 -0.7371 0.0044 0.0070 0.0002 -0.3241 -0.0097 0.0093 -0.0011 -0.2493 -0.0097 0.0005 -0.0028 0.0110 0.0046 0.0143 -0.0009 0.0115 -0.0050 0.0175 -0.0022 -0.0066 -0.0009 2. (1.98801) BD ( 1) C 1 - H 10 ( 60.45%) 0.7775* C 1 s( 23.78%)p 3.20( 76.13%)d 0.00( 0.09%) 0.0001 -0.4876 0.0026 -0.0009 0.0001 0.6673 -0.0018 0.0064 0.0004 -0.4920 -0.0117 -0.0018 0.0003 -0.2714 -0.0106 -0.0008 -0.0007 0.0205 0.0038 0.0126 0.0018 -0.0124 0.0013 -0.0049 -0.0002 0.0114 -0.0001 ( 39.55%) 0.6289* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0001 -0.0122 0.0085 0.0040 3. (1.98855) BD ( 1) C 1 - H 11 ( 60.19%) 0.7758* C 1 s( 23.79%)p 3.20( 76.11%)d 0.00( 0.09%) -0.0000 -0.4877 0.0077 -0.0018 0.0001 0.0333 -0.0180 0.0000 0.0005 0.0479 -0.0029 -0.0005 0.0001 0.8703 0.0056 0.0020 0.0010 -0.0031 0.0027 0.0016 -0.0014 -0.0026 -0.0001 -0.0028 0.0029 -0.0298 -0.0034 ( 39.81%) 0.6309* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0022 -0.0002 -0.0019 -0.0005 -0.0158 4. (1.98464) BD ( 1) C 1 - H 12 ( 59.80%) 0.7733* C 1 s( 23.38%)p 3.27( 76.52%)d 0.00( 0.10%) 0.0001 -0.4835 0.0050 0.0002 0.0002 0.1116 -0.0153 0.0030 0.0000 0.8065 0.0010 0.0039 0.0002 -0.3194 -0.0075 -0.0007 -0.0009 -0.0017 -0.0021 -0.0013 0.0031 0.0210 0.0001 0.0212 0.0032 0.0095 0.0000 ( 40.20%) 0.6341* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 -0.0039 -0.0147 0.0050 5. (1.98980) BD ( 1) C 2 - C 3 ( 50.17%) 0.7083* C 2 s( 29.05%)p 2.44( 70.86%)d 0.00( 0.08%) 0.0001 0.5389 -0.0070 -0.0055 -0.0000 0.6720 -0.0078 -0.0053 -0.0010 -0.4348 0.0006 0.0063 -0.0002 -0.2604 -0.0100 0.0006 -0.0035 -0.0178 -0.0021 -0.0110 -0.0010 0.0132 -0.0034 0.0115 -0.0022 -0.0089 0.0006 ( 49.83%) 0.7059* C 3 s( 29.31%)p 2.41( 70.58%)d 0.00( 0.11%) 0.0002 0.5411 0.0170 0.0034 0.0006 -0.6581 0.0058 0.0144 0.0026 0.4510 -0.0155 -0.0066 -0.0003 0.2621 -0.0077 -0.0035 0.0010 -0.0225 0.0007 -0.0134 0.0013 0.0103 -0.0014 0.0089 -0.0004 -0.0133 0.0020 6. (1.99286) BD ( 1) C 2 - O 7 ( 32.88%) 0.5734* C 2 s( 20.33%)p 3.91( 79.48%)d 0.01( 0.19%) 0.0000 0.4493 -0.0364 0.0072 -0.0016 0.0630 0.0104 -0.0021 0.0026 0.8349 -0.0405 -0.0021 -0.0062 -0.3030 0.0051 0.0032 0.0042 0.0107 -0.0069 -0.0039 0.0025 -0.0191 -0.0148 -0.0246 -0.0177 -0.0163 0.0008 ( 67.12%) 0.8193* O 7 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.10%) 0.0000 0.5501 0.0141 -0.0031 -0.0001 -0.0102 0.0048 -0.0034 -0.0023 -0.7667 0.0113 0.0143 -0.0006 0.3284 -0.0031 -0.0038 -0.0012 -0.0064 -0.0010 0.0097 -0.0022 -0.0220 -0.0006 -0.0177 -0.0018 -0.0097 0.0014 7. (1.97643) BD ( 1) C 2 - H 9 ( 58.33%) 0.7637* C 2 s( 22.02%)p 3.53( 77.84%)d 0.01( 0.13%) -0.0001 0.4677 0.0392 0.0022 0.0005 0.0115 0.0040 -0.0003 0.0002 0.0688 0.0021 0.0016 -0.0006 0.8791 0.0240 0.0099 0.0053 0.0008 0.0000 0.0013 -0.0007 -0.0020 0.0058 -0.0019 0.0030 0.0354 -0.0006 ( 41.67%) 0.6455* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0049 0.0000 0.0002 -0.0031 -0.0198 8. (1.98849) BD ( 1) C 3 - H 4 ( 59.67%) 0.7724* C 3 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.10%) -0.0001 0.4827 -0.0041 -0.0007 -0.0002 0.7508 -0.0025 0.0063 0.0000 0.3670 0.0165 -0.0000 0.0005 0.2591 0.0082 -0.0006 0.0003 0.0178 0.0034 0.0140 0.0017 0.0106 -0.0026 0.0116 0.0027 -0.0129 0.0009 ( 40.33%) 0.6351* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 -0.0146 -0.0047 -0.0041 9. (1.98451) BD ( 1) C 3 - H 5 ( 60.09%) 0.7752* C 3 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.10%) 0.0001 -0.4849 0.0046 0.0010 0.0002 0.0277 0.0134 -0.0033 0.0001 0.8105 0.0001 0.0050 0.0004 -0.3255 -0.0078 -0.0004 -0.0006 -0.0035 -0.0002 0.0035 -0.0021 0.0213 0.0001 0.0202 0.0037 0.0088 0.0003 ( 39.91%) 0.6318* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0014 -0.0150 0.0054 10. (1.98912) BD ( 1) C 3 - H 6 ( 60.27%) 0.7763* C 3 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 -0.4884 0.0090 0.0002 0.0001 -0.0147 0.0151 -0.0015 -0.0006 0.0578 -0.0070 -0.0002 0.0003 0.8698 0.0048 0.0018 0.0009 0.0032 -0.0030 -0.0010 0.0003 -0.0021 -0.0007 -0.0020 0.0021 -0.0296 -0.0034 ( 39.73%) 0.6303* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0001 0.0013 -0.0011 -0.0162 11. (1.98878) BD ( 1) O 7 - H 8 ( 73.12%) 0.8551* O 7 s( 20.44%)p 3.89( 79.47%)d 0.00( 0.09%) -0.0002 0.4520 0.0049 0.0081 -0.0000 0.7628 -0.0183 0.0026 -0.0008 0.4059 -0.0340 0.0042 0.0027 0.2156 0.0056 0.0011 -0.0016 0.0091 0.0035 0.0190 0.0009 0.0002 0.0036 0.0169 0.0050 -0.0112 -0.0005 ( 26.88%) 0.5185* H 8 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0012 0.0021 -0.0292 -0.0155 -0.0078 12. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 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. (1.99924) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 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 14. (1.99933) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 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. (1.99978) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -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 16. (1.98291) LP ( 1) O 7 s( 49.24%)p 1.03( 50.72%)d 0.00( 0.04%) -0.0000 0.7016 -0.0099 -0.0020 0.0000 -0.4755 -0.0048 -0.0048 -0.0018 0.3322 -0.0005 -0.0025 0.0007 -0.4132 -0.0033 -0.0023 -0.0010 0.0135 -0.0013 -0.0114 0.0005 0.0075 -0.0004 -0.0049 0.0004 -0.0022 0.0006 17. (1.96008) LP ( 2) O 7 s( 0.02%)p99.99( 99.90%)d 3.77( 0.08%) -0.0001 0.0141 -0.0000 0.0036 0.0001 -0.4358 -0.0078 0.0005 0.0005 0.3674 0.0090 -0.0010 -0.0004 0.8207 0.0202 0.0046 -0.0016 0.0129 -0.0016 0.0125 -0.0022 -0.0024 -0.0002 -0.0059 0.0011 0.0204 -0.0020 18. (0.00315) RY*( 1) C 1 s( 13.91%)p 5.99( 83.30%)d 0.20( 2.78%) 0.0000 -0.0005 0.3727 -0.0158 0.0010 -0.0161 -0.1094 -0.0850 0.0304 -0.0013 -0.8420 -0.0001 0.0216 -0.0112 0.2944 -0.1266 0.0198 -0.0263 0.1191 -0.0263 -0.0482 0.0078 -0.0415 -0.0375 -0.0372 -0.0248 -0.0689 19. (0.00247) RY*( 2) C 1 s( 15.21%)p 5.16( 78.55%)d 0.41( 6.24%) 0.0000 0.0054 0.3898 0.0062 -0.0124 -0.0001 -0.6907 -0.0635 -0.0198 -0.0169 0.4129 -0.0700 0.0130 -0.0198 0.3046 -0.1859 0.0196 -0.1169 -0.0056 -0.0719 -0.0617 -0.0427 -0.0275 0.0732 0.0873 -0.1519 -0.0325 20. (0.00069) RY*( 3) C 1 s( 67.02%)p 0.31( 20.85%)d 0.18( 12.13%) -0.0000 0.0035 0.0589 0.8165 0.0025 -0.0006 -0.0518 0.2791 -0.1575 -0.0005 -0.0258 0.2405 -0.0467 0.0051 0.1169 0.1467 -0.0847 0.0237 -0.0033 0.0856 0.0665 -0.1194 0.1610 0.1799 -0.1622 0.0815 0.0593 21. (0.00045) RY*( 4) C 1 s( 8.06%)p 7.57( 60.98%)d 3.84( 30.96%) 0.0000 0.0039 0.2616 0.1097 0.0090 -0.0143 -0.1897 -0.0956 0.1518 -0.0003 -0.0471 0.3879 0.0506 -0.0014 -0.6210 -0.0247 -0.0018 -0.0898 0.0568 0.3004 -0.1546 -0.0147 0.0398 -0.3226 0.2767 0.0339 -0.0247 22. (0.00023) RY*( 5) C 1 s( 0.29%)p99.99( 30.15%)d99.99( 69.57%) 0.0000 -0.0015 0.0434 0.0163 -0.0269 -0.0257 -0.2435 -0.0089 -0.1937 -0.0223 -0.1030 -0.2444 -0.1600 0.0028 -0.2325 0.1268 -0.1933 0.3350 -0.2255 0.2832 -0.0648 0.5327 -0.2894 0.2670 -0.0820 0.0498 0.0100 23. (0.00020) RY*( 6) C 1 s( 7.78%)p 7.49( 58.31%)d 4.36( 33.90%) -0.0000 -0.0088 0.2171 0.1721 -0.0314 0.0060 0.3923 -0.2574 -0.2700 0.0101 0.1982 0.1318 -0.2416 0.0005 0.2869 -0.2423 -0.1843 0.2021 -0.1136 0.0097 -0.0585 0.1124 -0.2371 -0.4176 0.1560 0.0222 -0.1171 24. (0.00013) RY*( 7) C 1 s( 0.55%)p58.28( 31.86%)d99.99( 67.60%) -0.0000 -0.0010 0.0706 0.0190 -0.0106 0.0073 0.2032 0.1854 -0.0829 0.0059 0.0596 -0.4343 0.0096 -0.0032 0.1344 0.0449 -0.1537 -0.4601 0.2285 0.5110 -0.3535 0.0233 0.0745 -0.0631 0.0774 -0.0291 0.0948 25. (0.00005) RY*( 8) C 1 s( 10.85%)p 5.70( 61.89%)d 2.51( 27.26%) 26. (0.00000) RY*( 9) C 1 s( 0.30%)p99.99( 97.97%)d 5.69( 1.73%) 27. (0.00001) RY*(10) C 1 s( 40.19%)p 0.48( 19.44%)d 1.00( 40.36%) 28. (0.00000) RY*(11) C 1 s( 9.52%)p 7.58( 72.21%)d 1.92( 18.26%) 29. (0.00000) RY*(12) C 1 s( 0.07%)p99.99( 98.85%)d16.32( 1.09%) 30. (0.00001) RY*(13) C 1 s( 16.24%)p 4.18( 67.85%)d 0.98( 15.91%) 31. (0.00000) RY*(14) C 1 s( 0.04%)p99.99( 5.31%)d99.99( 94.65%) 32. (0.00001) RY*(15) C 1 s( 3.48%)p15.95( 55.47%)d11.80( 41.05%) 33. (0.00000) RY*(16) C 1 s( 1.10%)p 2.12( 2.33%)d88.12( 96.58%) 34. (0.00000) RY*(17) C 1 s( 99.28%)p 0.01( 0.53%)d 0.00( 0.19%) 35. (0.00000) RY*(18) C 1 s( 0.12%)p49.45( 5.70%)d99.99( 94.18%) 36. (0.00000) RY*(19) C 1 s( 0.38%)p98.58( 37.48%)d99.99( 62.14%) 37. (0.00001) RY*(20) C 1 s( 3.48%)p 1.88( 6.53%)d25.90( 90.00%) 38. (0.00000) RY*(21) C 1 s( 1.06%)p 3.43( 3.64%)d89.92( 95.31%) 39. (0.00000) RY*(22) C 1 s( 1.08%)p 1.11( 1.20%)d90.74( 97.72%) 40. (0.00444) RY*( 1) C 2 s( 7.84%)p10.18( 79.78%)d 1.58( 12.39%) 0.0000 0.0195 0.2475 -0.1269 -0.0255 -0.0109 -0.4516 -0.0516 0.0356 0.0437 0.6976 0.0044 -0.1151 -0.0159 -0.2957 0.0140 -0.0014 -0.2787 0.1238 0.0818 -0.0615 0.1110 -0.0276 0.0097 -0.0236 0.0081 -0.0814 41. (0.00329) RY*( 2) C 2 s( 24.43%)p 1.20( 29.39%)d 1.89( 46.18%) -0.0000 0.0080 0.4890 0.0711 -0.0046 -0.0048 -0.2174 -0.0544 -0.0455 -0.0068 -0.0972 -0.2285 -0.0612 -0.0526 0.3316 -0.1233 0.2195 -0.0298 0.0740 -0.0511 0.0550 -0.4551 0.2354 -0.0548 0.0167 0.4230 0.0709 42. (0.00213) RY*( 3) C 2 s( 0.54%)p99.99( 69.21%)d55.76( 30.25%) -0.0000 -0.0005 0.0653 0.0197 0.0277 0.0034 0.1190 0.0830 0.0146 0.0209 0.2560 0.3040 0.0576 -0.0291 0.6983 -0.1411 0.0265 -0.0388 0.0132 0.0989 -0.0634 0.4735 -0.0105 0.1810 -0.0129 0.1703 0.0284 43. (0.00140) RY*( 4) C 2 s( 0.32%)p99.99( 42.65%)d99.99( 57.04%) -0.0000 0.0050 0.0485 -0.0244 -0.0144 0.0204 0.1552 0.5054 -0.0930 0.0056 0.2815 -0.1915 -0.0167 -0.0070 -0.1219 0.0433 0.0700 0.6202 0.0855 0.1581 -0.1983 -0.1053 0.0487 0.2394 -0.1760 0.0692 0.0868 44. (0.00102) RY*( 5) C 2 s( 2.73%)p29.63( 80.94%)d 5.98( 16.33%) -0.0000 0.0060 0.1448 -0.0785 -0.0126 -0.0051 0.7708 -0.1782 -0.2731 -0.0009 0.2767 -0.1433 -0.0655 -0.0138 -0.0811 -0.0096 0.0238 -0.2903 0.0004 -0.0143 -0.0593 -0.0776 0.0897 -0.1939 -0.1339 0.0540 -0.0525 45. (0.00082) RY*( 6) C 2 s( 16.64%)p 2.13( 35.37%)d 2.88( 47.99%) 0.0000 -0.0044 0.3653 0.1809 -0.0149 0.0065 0.1608 0.0695 -0.1421 0.0270 -0.2195 0.3386 -0.0248 -0.0148 -0.3552 0.0055 0.1108 -0.1260 0.0205 0.0592 -0.0935 0.0462 -0.1875 0.4630 0.4084 0.1807 -0.0137 46. (0.00043) RY*( 7) C 2 s( 42.96%)p 0.57( 24.56%)d 0.76( 32.48%) -0.0000 0.0040 0.3490 0.5529 -0.0460 0.0012 0.0036 0.0807 0.1081 -0.0023 -0.0223 -0.0312 0.3880 -0.0099 -0.0760 0.1669 0.2041 0.0408 -0.0454 0.1115 -0.0437 0.2553 0.2149 -0.3247 -0.0757 -0.2782 -0.0824 47. (0.00024) RY*( 8) C 2 s( 0.30%)p49.44( 14.75%)d99.99( 84.96%) 0.0000 0.0015 -0.0200 0.0508 -0.0017 -0.0071 0.0053 -0.3628 0.1101 0.0049 0.0176 -0.0068 0.0384 0.0013 0.0152 0.0350 0.0187 0.1610 0.3590 -0.5275 -0.6039 0.0530 0.1316 0.1130 0.0529 -0.0797 0.0983 48. (0.00015) RY*( 9) C 2 s( 64.73%)p 0.29( 18.61%)d 0.26( 16.66%) 0.0000 0.0069 -0.4200 0.6852 0.0373 -0.0018 -0.0001 -0.0386 -0.0796 -0.0041 0.3110 -0.2186 -0.0916 0.0127 0.0900 -0.1285 0.0246 -0.1198 -0.0360 -0.0230 0.0793 -0.2147 -0.0671 0.2067 0.2234 -0.0172 0.0251 49. (0.00014) RY*(10) C 2 s( 1.68%)p27.22( 45.84%)d31.15( 52.47%) -0.0000 -0.0018 0.1273 0.0242 -0.0076 0.0001 0.1290 -0.4651 0.4104 0.0075 0.1204 -0.0934 0.0451 -0.0074 -0.1112 0.0931 0.1031 0.2480 -0.2979 -0.0905 0.3796 0.0960 -0.0404 0.3649 -0.2376 0.1205 0.0852 50. (0.00003) RY*(11) C 2 s( 7.37%)p 2.45( 18.04%)d10.13( 74.59%) 51. (0.00004) RY*(12) C 2 s( 1.10%)p27.87( 30.66%)d62.04( 68.24%) 52. (0.00000) RY*(13) C 2 s( 99.47%)p 0.00( 0.29%)d 0.00( 0.24%) 53. (0.00000) RY*(14) C 2 s( 0.20%)p24.53( 4.79%)d99.99( 95.02%) 54. (0.00000) RY*(15) C 2 s( 1.35%)p36.32( 49.01%)d36.79( 49.64%) 55. (0.00000) RY*(16) C 2 s( 4.15%)p15.86( 65.84%)d 7.23( 30.01%) 56. (0.00000) RY*(17) C 2 s( 0.01%)p 1.00( 83.28%)d 0.20( 16.71%) 57. (0.00000) RY*(18) C 2 s( 6.42%)p 1.47( 9.43%)d13.10( 84.15%) 58. (0.00000) RY*(19) C 2 s( 3.80%)p 4.95( 18.80%)d20.36( 77.40%) 59. (0.00000) RY*(20) C 2 s( 0.61%)p99.99( 94.77%)d 7.54( 4.62%) 60. (0.00000) RY*(21) C 2 s( 13.11%)p 6.36( 83.44%)d 0.26( 3.45%) 61. (0.00000) RY*(22) C 2 s( 0.02%)p73.20( 1.29%)d99.99( 98.69%) 62. (0.00262) RY*( 1) C 3 s( 23.67%)p 2.99( 70.78%)d 0.23( 5.55%) 0.0000 -0.0005 0.4740 -0.1096 -0.0022 0.0198 -0.1703 0.0874 -0.0380 -0.0026 -0.8094 -0.0474 0.0283 -0.0089 0.0854 -0.0616 -0.0038 0.1356 -0.1456 0.0203 0.0382 0.0194 -0.0278 0.0042 -0.0836 0.0188 -0.0741 63. (0.00238) RY*( 2) C 3 s( 20.32%)p 3.59( 73.01%)d 0.33( 6.67%) 0.0000 0.0052 0.4414 0.0910 -0.0068 0.0016 0.7385 0.0546 0.0139 -0.0160 0.1602 -0.1087 0.0128 -0.0198 0.2947 -0.2374 0.0045 0.0525 -0.0156 0.0683 0.0566 -0.0045 -0.0897 0.0660 0.0991 -0.1803 -0.0331 64. (0.00046) RY*( 3) C 3 s( 49.27%)p 0.53( 26.07%)d 0.50( 24.66%) 0.0000 0.0019 -0.0348 0.7010 -0.0101 0.0132 0.1194 -0.1938 0.2223 -0.0123 -0.2287 -0.0187 -0.1809 0.0023 -0.0004 0.2140 -0.1674 -0.2206 0.1240 -0.0698 -0.0586 0.1396 0.0293 0.2819 -0.2655 0.0360 0.0508 65. (0.00032) RY*( 4) C 3 s( 8.02%)p 3.77( 30.24%)d 7.69( 61.74%) -0.0000 0.0065 0.2392 -0.1512 -0.0103 -0.0072 0.0072 -0.4068 -0.0261 -0.0043 0.1681 -0.1052 0.0343 0.0063 -0.1493 0.2703 0.0133 0.3955 -0.1251 -0.3078 0.2031 -0.0946 0.2556 0.4561 0.0330 0.1605 0.0134 66. (0.00030) RY*( 5) C 3 s( 1.52%)p42.61( 64.83%)d22.12( 33.65%) 0.0000 0.0032 0.1224 0.0128 -0.0079 0.0179 0.2981 0.2345 -0.0745 -0.0131 -0.0854 0.2669 -0.0251 -0.0001 -0.5886 0.2618 -0.0657 -0.0365 -0.0344 -0.3105 0.0849 0.3054 -0.1332 -0.2322 0.2415 0.0414 0.0736 67. (0.00021) RY*( 6) C 3 s( 8.33%)p 7.45( 62.05%)d 3.56( 29.62%) -0.0000 -0.0078 0.2776 0.0603 -0.0498 -0.0084 -0.3685 0.1182 0.2861 0.0013 0.2922 -0.0927 -0.3141 0.0037 0.3252 0.0537 -0.2958 0.1634 -0.0279 -0.1769 0.0686 0.3188 -0.2319 -0.1842 0.1540 0.1390 -0.0198 68. (0.00011) RY*( 7) C 3 s( 19.60%)p 0.71( 13.93%)d 3.39( 66.47%) -0.0000 -0.0025 -0.2919 0.3308 0.0373 -0.0013 -0.0327 0.0037 -0.0750 0.0120 -0.0686 -0.1690 0.2107 -0.0129 0.0615 -0.2238 -0.0271 0.3214 -0.2983 -0.3901 0.3173 -0.0535 -0.0341 -0.2543 -0.0899 -0.3253 0.1922 69. (0.00004) RY*( 8) C 3 s( 2.05%)p28.75( 58.84%)d19.11( 39.12%) 70. (0.00004) RY*( 9) C 3 s( 11.62%)p 4.50( 52.32%)d 3.10( 36.06%) 71. (0.00000) RY*(10) C 3 s( 3.39%)p26.93( 91.26%)d 1.58( 5.35%) 72. (0.00000) RY*(11) C 3 s( 2.07%)p42.68( 88.20%)d 4.71( 9.74%) 73. (0.00000) RY*(12) C 3 s( 1.71%)p55.30( 94.45%)d 2.25( 3.84%) 74. (0.00000) RY*(13) C 3 s( 16.61%)p 3.70( 61.39%)d 1.32( 22.00%) 75. (0.00000) RY*(14) C 3 s( 1.28%)p 4.82( 6.17%)d72.26( 92.55%) 76. (0.00000) RY*(15) C 3 s( 2.14%)p17.68( 37.78%)d28.11( 60.08%) 77. (0.00000) RY*(16) C 3 s( 0.21%)p27.82( 5.87%)d99.99( 93.92%) 78. (0.00000) RY*(17) C 3 s( 11.16%)p 2.27( 25.34%)d 5.69( 63.50%) 79. (0.00000) RY*(18) C 3 s( 1.36%)p 2.03( 2.76%)d70.61( 95.88%) 80. (0.00000) RY*(19) C 3 s( 99.40%)p 0.00( 0.45%)d 0.00( 0.14%) 81. (0.00000) RY*(20) C 3 s( 8.74%)p 1.54( 13.46%)d 8.91( 77.80%) 82. (0.00000) RY*(21) C 3 s( 5.08%)p 3.07( 15.60%)d15.63( 79.33%) 83. (0.00000) RY*(22) C 3 s( 2.47%)p 2.26( 5.58%)d37.20( 91.95%) 84. (0.00087) RY*( 1) H 4 s( 97.45%)p 0.03( 2.55%) -0.0027 0.9872 -0.0002 -0.1430 -0.0708 0.0039 85. (0.00016) RY*( 2) H 4 s( 30.92%)p 2.23( 69.08%) -0.0026 -0.0278 0.5554 -0.4638 0.5685 0.3905 86. (0.00011) RY*( 3) H 4 s( 4.16%)p23.01( 95.84%) 0.0031 -0.0175 0.2033 0.1849 -0.5768 0.7691 87. (0.00007) RY*( 4) H 4 s( 56.65%)p 0.77( 43.35%) 88. (0.00003) RY*( 5) H 4 s( 10.83%)p 8.23( 89.17%) 89. (0.00082) RY*( 1) H 5 s( 97.67%)p 0.02( 2.33%) -0.0028 0.9883 0.0037 -0.0527 0.1402 0.0295 90. (0.00015) RY*( 2) H 5 s( 37.82%)p 1.64( 62.18%) 0.0010 -0.0593 0.6121 -0.5719 0.0738 0.5379 91. (0.00012) RY*( 3) H 5 s( 2.12%)p46.21( 97.88%) 0.0016 -0.0044 0.1455 0.7555 0.1821 0.6123 92. (0.00006) RY*( 4) H 5 s( 59.33%)p 0.69( 40.67%) 93. (0.00003) RY*( 5) H 5 s( 3.09%)p31.32( 96.91%) 94. (0.00145) RY*( 1) H 6 s( 99.22%)p 0.01( 0.78%) -0.0032 0.9961 0.0018 -0.0602 0.0449 0.0468 95. (0.00014) RY*( 2) H 6 s( 33.74%)p 1.96( 66.26%) 0.0001 -0.0574 0.5780 -0.7074 0.3932 -0.0872 96. (0.00011) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) 0.0013 -0.0011 0.0715 0.5351 0.8364 -0.0942 97. (0.00007) RY*( 4) H 6 s( 39.58%)p 1.53( 60.42%) 98. (0.00005) RY*( 5) H 6 s( 26.98%)p 2.71( 73.02%) 99. (0.00252) RY*( 1) O 7 s( 1.46%)p63.69( 92.80%)d 3.94( 5.74%) 0.0000 -0.0019 0.1015 -0.0653 -0.0011 0.0060 -0.5691 -0.0122 -0.0108 -0.0026 0.3844 0.0224 -0.0039 -0.0151 0.6576 -0.1418 0.0521 -0.1434 -0.0173 0.0322 0.0178 0.0890 0.0346 -0.0726 -0.0213 -0.1427 -0.0054 100. (0.00195) RY*( 2) O 7 s( 2.52%)p34.12( 85.95%)d 4.58( 11.53%) 0.0000 0.0028 0.1500 0.0518 0.0016 0.0091 0.7396 0.0424 0.0315 0.0081 0.1476 0.1246 0.0085 -0.0051 0.5128 -0.0854 0.0427 0.2641 0.0381 -0.0138 -0.0145 0.0815 0.0321 -0.0496 0.0056 -0.1829 -0.0081 101. (0.00024) RY*( 3) O 7 s( 20.05%)p 3.65( 73.16%)d 0.34( 6.79%) 0.0000 0.0037 -0.2791 0.3497 -0.0185 0.0238 0.0580 0.0235 0.0160 0.0216 0.7685 0.1679 0.0181 0.0015 -0.3203 -0.0557 -0.0391 0.0357 -0.0173 -0.0324 -0.0095 -0.2070 -0.0500 -0.1210 -0.0286 -0.0505 0.0426 102. (0.00005) RY*( 4) O 7 s( 47.63%)p 0.12( 5.87%)d 0.98( 46.51%) 103. (0.00006) RY*( 5) O 7 s( 17.77%)p 3.41( 60.63%)d 1.22( 21.60%) 104. (0.00003) RY*( 6) O 7 s( 12.69%)p 3.88( 49.19%)d 3.00( 38.12%) 105. (0.00004) RY*( 7) O 7 s( 3.36%)p 6.15( 20.68%)d22.58( 75.96%) 106. (0.00003) RY*( 8) O 7 s( 4.78%)p10.10( 48.26%)d 9.83( 46.96%) 107. (0.00000) RY*( 9) O 7 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 108. (0.00000) RY*(10) O 7 s( 1.05%)p86.17( 90.23%)d 8.33( 8.73%) 109. (0.00000) RY*(11) O 7 s( 41.21%)p 1.41( 58.23%)d 0.01( 0.56%) 110. (0.00000) RY*(12) O 7 s( 0.12%)p99.99( 98.05%)d15.38( 1.83%) 111. (0.00000) RY*(13) O 7 s( 3.15%)p10.01( 31.56%)d20.70( 65.28%) 112. (0.00000) RY*(14) O 7 s( 3.29%)p 3.46( 11.37%)d25.96( 85.34%) 113. (0.00000) RY*(15) O 7 s( 3.59%)p 2.39( 8.57%)d24.48( 87.84%) 114. (0.00000) RY*(16) O 7 s( 0.12%)p 6.04( 0.75%)d99.99( 99.12%) 115. (0.00000) RY*(17) O 7 s( 19.96%)p 1.82( 36.34%)d 2.19( 43.70%) 116. (0.00000) RY*(18) O 7 s( 2.98%)p 0.98( 2.92%)d31.56( 94.09%) 117. (0.00000) RY*(19) O 7 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 118. (0.00000) RY*(20) O 7 s( 0.40%)p 3.39( 1.36%)d99.99( 98.24%) 119. (0.00000) RY*(21) O 7 s( 9.11%)p 2.28( 20.77%)d 7.69( 70.11%) 120. (0.00000) RY*(22) O 7 s( 4.82%)p 0.98( 4.72%)d18.77( 90.46%) 121. (0.00156) RY*( 1) H 8 s( 0.91%)p99.99( 99.09%) 0.0002 0.0427 0.0853 -0.4031 0.3561 0.8376 122. (0.00097) RY*( 2) H 8 s( 33.58%)p 1.98( 66.42%) 0.0025 0.4796 0.3252 0.3300 -0.6439 0.3750 123. (0.00066) RY*( 3) H 8 s( 86.11%)p 0.16( 13.89%) 0.0055 0.8453 -0.3828 -0.0141 0.3387 -0.1549 124. (0.00030) RY*( 4) H 8 s( 76.11%)p 0.31( 23.89%) -0.0070 0.2112 0.8465 -0.2419 0.2697 -0.3281 125. (0.00001) RY*( 5) H 8 s( 3.41%)p28.35( 96.59%) 126. (0.00189) RY*( 1) H 9 s( 99.31%)p 0.01( 0.69%) 0.0059 0.9965 -0.0007 0.0458 0.0507 0.0473 127. (0.00017) RY*( 2) H 9 s( 3.56%)p27.08( 96.44%) -0.0032 -0.0276 0.1866 0.9525 -0.2125 -0.1097 128. (0.00010) RY*( 3) H 9 s( 78.55%)p 0.27( 21.45%) -0.0043 0.0383 0.8855 -0.2674 -0.3351 -0.1753 129. (0.00006) RY*( 4) H 9 s( 6.12%)p15.35( 93.88%) 130. (0.00004) RY*( 5) H 9 s( 12.50%)p 7.00( 87.50%) 131. (0.00063) RY*( 1) H 10 s( 95.98%)p 0.04( 4.02%) -0.0033 0.9797 -0.0003 0.1885 -0.0645 -0.0219 132. (0.00015) RY*( 2) H 10 s( 43.91%)p 1.28( 56.09%) 0.0004 -0.0394 0.6615 0.4030 0.4142 0.4764 133. (0.00011) RY*( 3) H 10 s( 0.74%)p99.99( 99.26%) 0.0014 0.0360 0.0783 -0.3187 -0.6250 0.7073 134. (0.00007) RY*( 4) H 10 s( 45.78%)p 1.18( 54.22%) 135. (0.00003) RY*( 5) H 10 s( 13.61%)p 6.35( 86.39%) 136. (0.00127) RY*( 1) H 11 s( 99.33%)p 0.01( 0.67%) -0.0031 0.9966 0.0008 0.0523 0.0350 0.0525 137. (0.00015) RY*( 2) H 11 s( 42.58%)p 1.35( 57.42%) 0.0013 -0.0341 0.6516 0.7229 0.1419 -0.1776 138. (0.00011) RY*( 3) H 11 s( 0.58%)p99.99( 99.42%) 0.0004 -0.0187 0.0740 -0.2625 0.9616 -0.0254 139. (0.00009) RY*( 4) H 11 s( 31.88%)p 2.14( 68.12%) 140. (0.00004) RY*( 5) H 11 s( 25.65%)p 2.90( 74.35%) 141. (0.00051) RY*( 1) H 12 s( 94.08%)p 0.06( 5.92%) -0.0038 0.9699 -0.0030 0.0617 0.2308 -0.0459 142. (0.00015) RY*( 2) H 12 s( 51.23%)p 0.95( 48.77%) 0.0003 -0.0084 0.7157 0.4761 0.0190 0.5106 143. (0.00011) RY*( 3) H 12 s( 3.28%)p29.50( 96.72%) 0.0023 0.0213 0.1798 -0.8151 0.2300 0.4999 144. (0.00006) RY*( 4) H 12 s( 43.94%)p 1.28( 56.06%) 145. (0.00001) RY*( 5) H 12 s( 7.50%)p12.34( 92.50%) 146. (0.01666) BD*( 1) C 1 - C 2 ( 50.83%) 0.7129* C 1 s( 29.05%)p 2.44( 70.83%)d 0.00( 0.11%) 0.0003 0.5387 0.0180 -0.0010 0.0005 0.7341 -0.0096 -0.0162 -0.0027 0.3218 -0.0119 -0.0038 0.0006 0.2554 -0.0093 -0.0033 0.0008 0.0194 -0.0017 0.0147 -0.0012 0.0065 -0.0003 0.0175 -0.0006 -0.0138 0.0020 ( 49.17%) -0.7012* C 2 s( 28.82%)p 2.47( 71.10%)d 0.00( 0.09%) 0.0001 0.5367 -0.0116 -0.0015 0.0003 -0.7371 0.0044 0.0070 0.0002 -0.3241 -0.0097 0.0093 -0.0011 -0.2493 -0.0097 0.0005 -0.0028 0.0110 0.0046 0.0143 -0.0009 0.0115 -0.0050 0.0175 -0.0022 -0.0066 -0.0009 147. (0.00584) BD*( 1) C 1 - H 10 ( 39.55%) 0.6289* C 1 s( 23.78%)p 3.20( 76.13%)d 0.00( 0.09%) -0.0001 0.4876 -0.0026 0.0009 -0.0001 -0.6673 0.0018 -0.0064 -0.0004 0.4920 0.0117 0.0018 -0.0003 0.2714 0.0106 0.0008 0.0007 -0.0205 -0.0038 -0.0126 -0.0018 0.0124 -0.0013 0.0049 0.0002 -0.0114 0.0001 ( 60.45%) -0.7775* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0001 0.0122 -0.0085 -0.0040 148. (0.00938) BD*( 1) C 1 - H 11 ( 39.81%) 0.6309* C 1 s( 23.79%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4877 -0.0077 0.0018 -0.0001 -0.0333 0.0180 -0.0000 -0.0005 -0.0479 0.0029 0.0005 -0.0001 -0.8703 -0.0056 -0.0020 -0.0010 0.0031 -0.0027 -0.0016 0.0014 0.0026 0.0001 0.0028 -0.0029 0.0298 0.0034 ( 60.19%) -0.7758* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0022 0.0002 0.0019 0.0005 0.0158 149. (0.00409) BD*( 1) C 1 - H 12 ( 40.20%) 0.6341* C 1 s( 23.38%)p 3.27( 76.52%)d 0.00( 0.10%) -0.0001 0.4835 -0.0050 -0.0002 -0.0002 -0.1116 0.0153 -0.0030 -0.0000 -0.8065 -0.0010 -0.0039 -0.0002 0.3194 0.0075 0.0007 0.0009 0.0017 0.0021 0.0013 -0.0031 -0.0210 -0.0001 -0.0212 -0.0032 -0.0095 -0.0000 ( 59.80%) -0.7733* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 0.0039 0.0147 -0.0050 150. (0.02331) BD*( 1) C 2 - C 3 ( 49.83%) 0.7059* C 2 s( 29.05%)p 2.44( 70.86%)d 0.00( 0.08%) -0.0001 -0.5389 0.0070 0.0055 0.0000 -0.6720 0.0078 0.0053 0.0010 0.4348 -0.0006 -0.0063 0.0002 0.2604 0.0100 -0.0006 0.0035 0.0178 0.0021 0.0110 0.0010 -0.0132 0.0034 -0.0115 0.0022 0.0089 -0.0006 ( 50.17%) -0.7083* C 3 s( 29.31%)p 2.41( 70.58%)d 0.00( 0.11%) -0.0002 -0.5411 -0.0170 -0.0034 -0.0006 0.6581 -0.0058 -0.0144 -0.0026 -0.4510 0.0155 0.0066 0.0003 -0.2621 0.0077 0.0035 -0.0010 0.0225 -0.0007 0.0134 -0.0013 -0.0103 0.0014 -0.0089 0.0004 0.0133 -0.0020 151. (0.03146) BD*( 1) C 2 - O 7 ( 67.12%) 0.8193* C 2 s( 20.33%)p 3.91( 79.48%)d 0.01( 0.19%) 0.0000 0.4493 -0.0364 0.0072 -0.0016 0.0630 0.0104 -0.0021 0.0026 0.8349 -0.0405 -0.0021 -0.0062 -0.3030 0.0051 0.0032 0.0042 0.0107 -0.0069 -0.0039 0.0025 -0.0191 -0.0148 -0.0246 -0.0177 -0.0163 0.0008 ( 32.88%) -0.5734* O 7 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.10%) 0.0000 0.5501 0.0141 -0.0031 -0.0001 -0.0102 0.0048 -0.0034 -0.0023 -0.7667 0.0113 0.0143 -0.0006 0.3284 -0.0031 -0.0038 -0.0012 -0.0064 -0.0010 0.0097 -0.0022 -0.0220 -0.0006 -0.0177 -0.0018 -0.0097 0.0014 152. (0.03704) BD*( 1) C 2 - H 9 ( 41.67%) 0.6455* C 2 s( 22.02%)p 3.53( 77.84%)d 0.01( 0.13%) 0.0001 -0.4677 -0.0392 -0.0022 -0.0005 -0.0115 -0.0040 0.0003 -0.0002 -0.0688 -0.0021 -0.0016 0.0006 -0.8791 -0.0240 -0.0099 -0.0053 -0.0008 -0.0000 -0.0013 0.0007 0.0020 -0.0058 0.0019 -0.0030 -0.0354 0.0006 ( 58.33%) -0.7637* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0049 -0.0000 -0.0002 0.0031 0.0198 153. (0.00646) BD*( 1) C 3 - H 4 ( 40.33%) 0.6351* C 3 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.10%) 0.0001 -0.4827 0.0041 0.0007 0.0002 -0.7508 0.0025 -0.0063 -0.0000 -0.3670 -0.0165 0.0000 -0.0005 -0.2591 -0.0082 0.0006 -0.0003 -0.0178 -0.0034 -0.0140 -0.0017 -0.0106 0.0026 -0.0116 -0.0027 0.0129 -0.0009 ( 59.67%) -0.7724* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 0.0146 0.0047 0.0041 154. (0.00659) BD*( 1) C 3 - H 5 ( 39.91%) 0.6318* C 3 s( 23.52%)p 3.25( 76.39%)d 0.00( 0.10%) -0.0001 0.4849 -0.0046 -0.0010 -0.0002 -0.0277 -0.0134 0.0033 -0.0001 -0.8105 -0.0001 -0.0050 -0.0004 0.3255 0.0078 0.0004 0.0006 0.0035 0.0002 -0.0035 0.0021 -0.0213 -0.0001 -0.0202 -0.0037 -0.0088 -0.0003 ( 60.09%) -0.7752* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0014 0.0150 -0.0054 155. (0.00938) BD*( 1) C 3 - H 6 ( 39.73%) 0.6303* C 3 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4884 -0.0090 -0.0002 -0.0001 0.0147 -0.0151 0.0015 0.0006 -0.0578 0.0070 0.0002 -0.0003 -0.8698 -0.0048 -0.0018 -0.0009 -0.0032 0.0030 0.0010 -0.0003 0.0021 0.0007 0.0020 -0.0021 0.0296 0.0034 ( 60.27%) -0.7763* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0001 -0.0013 0.0011 0.0162 156. (0.00631) BD*( 1) O 7 - H 8 ( 26.88%) 0.5185* O 7 s( 20.44%)p 3.89( 79.47%)d 0.00( 0.09%) 0.0002 -0.4520 -0.0049 -0.0081 0.0000 -0.7628 0.0183 -0.0026 0.0008 -0.4059 0.0340 -0.0042 -0.0027 -0.2156 -0.0056 -0.0011 0.0016 -0.0091 -0.0035 -0.0190 -0.0009 -0.0002 -0.0036 -0.0169 -0.0050 0.0112 0.0005 ( 73.12%) -0.8551* H 8 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0012 -0.0021 0.0292 0.0155 0.0078 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 107.8 325.6 109.2 327.0 1.9 -- -- -- 6. BD ( 1) C 2 - O 7 111.5 87.9 110.2 84.6 3.3 66.6 269.1 2.2 7. BD ( 1) C 2 - H 9 2.7 81.3 4.6 77.8 1.9 -- -- -- 8. BD ( 1) C 3 - H 4 72.6 25.8 72.5 27.0 1.1 -- -- -- 11. BD ( 1) O 7 - H 8 74.9 25.6 75.2 26.9 1.3 -- -- -- 16. LP ( 1) O 7 -- -- 125.5 145.9 -- -- -- -- 17. LP ( 2) O 7 -- -- 34.5 139.7 -- -- -- -- 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 / 63. RY*( 2) C 3 0.86 1.40 0.031 1. BD ( 1) C 1 - C 2 /100. RY*( 2) O 7 0.92 1.55 0.034 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 2 - C 3 0.77 0.99 0.025 1. BD ( 1) C 1 - C 2 /153. BD*( 1) C 3 - H 4 1.69 1.01 0.037 1. BD ( 1) C 1 - C 2 /156. BD*( 1) O 7 - H 8 1.90 1.05 0.040 2. BD ( 1) C 1 - H 10 /150. BD*( 1) C 2 - C 3 3.08 0.87 0.046 2. BD ( 1) C 1 - H 10 /151. BD*( 1) C 2 - O 7 0.59 0.77 0.019 3. BD ( 1) C 1 - H 11 /152. BD*( 1) C 2 - H 9 2.54 0.87 0.042 4. BD ( 1) C 1 - H 12 /151. BD*( 1) C 2 - O 7 4.01 0.78 0.050 5. BD ( 1) C 2 - C 3 / 19. RY*( 2) C 1 0.91 1.40 0.032 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) O 7 0.78 1.37 0.029 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - C 2 0.84 1.01 0.026 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 1 - H 10 1.55 1.03 0.036 6. BD ( 1) C 2 - O 7 /149. BD*( 1) C 1 - H 12 1.35 1.21 0.036 6. BD ( 1) C 2 - O 7 /154. BD*( 1) C 3 - H 5 1.13 1.21 0.033 7. BD ( 1) C 2 - H 9 /148. BD*( 1) C 1 - H 11 2.91 0.90 0.046 7. BD ( 1) C 2 - H 9 /151. BD*( 1) C 2 - O 7 0.51 0.77 0.018 7. BD ( 1) C 2 - H 9 /155. BD*( 1) C 3 - H 6 2.97 0.89 0.046 8. BD ( 1) C 3 - H 4 / 45. RY*( 6) C 2 0.50 2.50 0.032 8. BD ( 1) C 3 - H 4 /146. BD*( 1) C 1 - C 2 2.92 0.89 0.046 8. BD ( 1) C 3 - H 4 /151. BD*( 1) C 2 - O 7 0.50 0.78 0.018 9. BD ( 1) C 3 - H 5 / 44. RY*( 5) C 2 0.54 2.11 0.030 9. BD ( 1) C 3 - H 5 /151. BD*( 1) C 2 - O 7 4.47 0.78 0.053 10. BD ( 1) C 3 - H 6 /152. BD*( 1) C 2 - H 9 2.48 0.88 0.042 11. BD ( 1) O 7 - H 8 / 18. RY*( 1) C 1 1.01 1.47 0.034 11. BD ( 1) O 7 - H 8 / 40. RY*( 1) C 2 1.65 1.62 0.046 11. BD ( 1) O 7 - H 8 / 43. RY*( 4) C 2 0.73 2.08 0.035 11. BD ( 1) O 7 - H 8 /146. BD*( 1) C 1 - C 2 2.25 1.10 0.044 12. CR ( 1) C 1 / 44. RY*( 5) C 2 0.77 11.62 0.084 13. CR ( 1) C 2 /151. BD*( 1) C 2 - O 7 1.17 10.38 0.099 14. CR ( 1) C 3 / 44. RY*( 5) C 2 0.55 11.62 0.071 15. CR ( 1) O 7 / 40. RY*( 1) C 2 1.73 19.82 0.165 15. CR ( 1) O 7 /124. RY*( 4) H 8 0.77 21.07 0.114 16. LP ( 1) O 7 / 40. RY*( 1) C 2 3.17 1.52 0.062 16. LP ( 1) O 7 /122. RY*( 2) H 8 1.08 2.28 0.044 16. LP ( 1) O 7 /146. BD*( 1) C 1 - C 2 0.83 1.00 0.026 16. LP ( 1) O 7 /149. BD*( 1) C 1 - H 12 0.68 1.01 0.024 16. LP ( 1) O 7 /150. BD*( 1) C 2 - C 3 1.33 0.99 0.033 16. LP ( 1) O 7 /152. BD*( 1) C 2 - H 9 0.63 0.99 0.022 17. LP ( 2) O 7 / 41. RY*( 2) C 2 0.58 1.36 0.025 17. LP ( 2) O 7 /121. RY*( 1) H 8 1.89 1.98 0.055 17. LP ( 2) O 7 /150. BD*( 1) C 2 - C 3 4.94 0.68 0.052 17. LP ( 2) O 7 /152. BD*( 1) C 2 - H 9 6.65 0.67 0.060 17. LP ( 2) O 7 /154. BD*( 1) C 3 - H 5 0.86 0.69 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H8O) 1. BD ( 1) C 1 - C 2 1.98518 -0.61269 156(v),153(v),100(v),63(v) 150(g) 2. BD ( 1) C 1 - H 10 1.98801 -0.49381 150(v),151(v) 3. BD ( 1) C 1 - H 11 1.98855 -0.49479 152(v) 4. BD ( 1) C 1 - H 12 1.98464 -0.49851 151(v) 5. BD ( 1) C 2 - C 3 1.98980 -0.61660 147(v),19(v),146(g),99(v) 6. BD ( 1) C 2 - O 7 1.99286 -0.80845 149(v),154(v) 7. BD ( 1) C 2 - H 9 1.97643 -0.49301 155(v),148(v),151(g) 8. BD ( 1) C 3 - H 4 1.98849 -0.50454 146(v),45(v),151(v) 9. BD ( 1) C 3 - H 5 1.98451 -0.50366 151(v),44(v) 10. BD ( 1) C 3 - H 6 1.98912 -0.50131 152(v) 11. BD ( 1) O 7 - H 8 1.98878 -0.71168 146(v),40(v),18(r),43(v) 12. CR ( 1) C 1 1.99932 -10.01449 44(v) 13. CR ( 1) C 2 1.99924 -10.09907 151(g) 14. CR ( 1) C 3 1.99933 -10.02151 44(v) 15. CR ( 1) O 7 1.99978 -18.91336 40(v),124(v) 16. LP ( 1) O 7 1.98291 -0.61191 40(v),150(v),122(v),146(v) 149(r),152(v) 17. LP ( 2) O 7 1.96008 -0.29827 152(v),150(v),121(v),154(r) 41(v) 18. RY*( 1) C 1 0.00315 0.75894 19. RY*( 2) C 1 0.00247 0.78277 20. RY*( 3) C 1 0.00069 0.78792 21. RY*( 4) C 1 0.00045 0.78058 22. RY*( 5) C 1 0.00023 1.32249 23. RY*( 6) C 1 0.00020 1.32423 24. RY*( 7) C 1 0.00013 0.93380 25. RY*( 8) C 1 0.00005 1.24800 26. RY*( 9) C 1 0.00000 3.16850 27. RY*( 10) C 1 0.00001 1.02116 28. RY*( 11) C 1 0.00000 0.58249 29. RY*( 12) C 1 0.00000 3.16899 30. RY*( 13) C 1 0.00001 0.54138 31. RY*( 14) C 1 0.00000 3.38877 32. RY*( 15) C 1 0.00001 1.94037 33. RY*( 16) C 1 0.00000 3.10288 34. RY*( 17) C 1 0.00000 23.21470 35. RY*( 18) C 1 0.00000 3.17590 36. RY*( 19) C 1 0.00000 1.25824 37. RY*( 20) C 1 0.00001 3.04204 38. RY*( 21) C 1 0.00000 1.83472 39. RY*( 22) C 1 0.00000 2.89752 40. RY*( 1) C 2 0.00444 0.90834 41. RY*( 2) C 2 0.00329 1.05937 42. RY*( 3) C 2 0.00213 0.98836 43. RY*( 4) C 2 0.00140 1.36603 44. RY*( 5) C 2 0.00102 1.60278 45. RY*( 6) C 2 0.00082 1.99859 46. RY*( 7) C 2 0.00043 2.21190 47. RY*( 8) C 2 0.00024 2.94622 48. RY*( 9) C 2 0.00015 1.34114 49. RY*( 10) C 2 0.00014 1.72839 50. RY*( 11) C 2 0.00003 2.44246 51. RY*( 12) C 2 0.00004 1.96377 52. RY*( 13) C 2 0.00000 22.78715 53. RY*( 14) C 2 0.00000 2.75364 54. RY*( 15) C 2 0.00000 1.00762 55. RY*( 16) C 2 0.00000 2.10286 56. RY*( 17) C 2 0.00000 1.52367 57. RY*( 18) C 2 0.00000 2.73038 58. RY*( 19) C 2 0.00000 1.80248 59. RY*( 20) C 2 0.00000 0.53820 60. RY*( 21) C 2 0.00000 2.41910 61. RY*( 22) C 2 0.00000 2.88290 62. RY*( 1) C 3 0.00262 0.62498 63. RY*( 2) C 3 0.00238 0.79044 64. RY*( 3) C 3 0.00046 1.11564 65. RY*( 4) C 3 0.00032 0.96642 66. RY*( 5) C 3 0.00030 0.66082 67. RY*( 6) C 3 0.00021 1.63333 68. RY*( 7) C 3 0.00011 1.16177 69. RY*( 8) C 3 0.00004 0.85959 70. RY*( 9) C 3 0.00004 1.18463 71. RY*( 10) C 3 0.00000 2.32911 72. RY*( 11) C 3 0.00000 0.67505 73. RY*( 12) C 3 0.00000 2.90453 74. RY*( 13) C 3 0.00000 2.01219 75. RY*( 14) C 3 0.00000 3.26293 76. RY*( 15) C 3 0.00000 1.27696 77. RY*( 16) C 3 0.00000 3.15241 78. RY*( 17) C 3 0.00000 1.41973 79. RY*( 18) C 3 0.00000 2.86140 80. RY*( 19) C 3 0.00000 23.23902 81. RY*( 20) C 3 0.00000 2.95226 82. RY*( 21) C 3 0.00000 1.93035 83. RY*( 22) C 3 0.00000 3.04326 84. RY*( 1) H 4 0.00087 0.80271 85. RY*( 2) H 4 0.00016 2.01160 86. RY*( 3) H 4 0.00011 1.97723 87. RY*( 4) H 4 0.00007 2.33042 88. RY*( 5) H 4 0.00003 2.43990 89. RY*( 1) H 5 0.00082 0.85421 90. RY*( 2) H 5 0.00015 1.99541 91. RY*( 3) H 5 0.00012 1.98467 92. RY*( 4) H 5 0.00006 2.10360 93. RY*( 5) H 5 0.00003 2.67608 94. RY*( 1) H 6 0.00145 0.82598 95. RY*( 2) H 6 0.00014 1.96029 96. RY*( 3) H 6 0.00011 1.96106 97. RY*( 4) H 6 0.00007 2.56917 98. RY*( 5) H 6 0.00005 2.30295 99. RY*( 1) O 7 0.00252 0.75605 100. RY*( 2) O 7 0.00195 0.94072 101. RY*( 3) O 7 0.00024 0.63805 102. RY*( 4) O 7 0.00005 1.49577 103. RY*( 5) O 7 0.00006 1.58428 104. RY*( 6) O 7 0.00003 2.01088 105. RY*( 7) O 7 0.00004 1.92657 106. RY*( 8) O 7 0.00003 2.03907 107. RY*( 9) O 7 0.00000 5.03429 108. RY*( 10) O 7 0.00000 4.97580 109. RY*( 11) O 7 0.00000 1.39997 110. RY*( 12) O 7 0.00000 4.84119 111. RY*( 13) O 7 0.00000 2.40502 112. RY*( 14) O 7 0.00000 5.83344 113. RY*( 15) O 7 0.00000 2.48908 114. RY*( 16) O 7 0.00000 6.54487 115. RY*( 17) O 7 0.00000 1.61307 116. RY*( 18) O 7 0.00000 6.67436 117. RY*( 19) O 7 0.00000 49.41721 118. RY*( 20) O 7 0.00000 6.95265 119. RY*( 21) O 7 0.00000 2.53101 120. RY*( 22) O 7 0.00000 6.34609 121. RY*( 1) H 8 0.00156 1.68628 122. RY*( 2) H 8 0.00097 1.66975 123. RY*( 3) H 8 0.00066 0.77256 124. RY*( 4) H 8 0.00030 2.15932 125. RY*( 5) H 8 0.00001 2.66103 126. RY*( 1) H 9 0.00189 0.68169 127. RY*( 2) H 9 0.00017 2.17372 128. RY*( 3) H 9 0.00010 2.13530 129. RY*( 4) H 9 0.00006 2.27833 130. RY*( 5) H 9 0.00004 2.84590 131. RY*( 1) H 10 0.00063 0.93070 132. RY*( 2) H 10 0.00015 1.99073 133. RY*( 3) H 10 0.00011 1.99723 134. RY*( 4) H 10 0.00007 2.33821 135. RY*( 5) H 10 0.00003 2.39664 136. RY*( 1) H 11 0.00127 0.85508 137. RY*( 2) H 11 0.00015 1.99816 138. RY*( 3) H 11 0.00011 1.96878 139. RY*( 4) H 11 0.00009 2.52841 140. RY*( 5) H 11 0.00004 2.31742 141. RY*( 1) H 12 0.00051 0.96316 142. RY*( 2) H 12 0.00015 2.02187 143. RY*( 3) H 12 0.00011 2.02583 144. RY*( 4) H 12 0.00006 2.09842 145. RY*( 5) H 12 0.00001 2.54387 146. BD*( 1) C 1 - C 2 0.01666 0.38913 147. BD*( 1) C 1 - H 10 0.00584 0.41122 148. BD*( 1) C 1 - H 11 0.00938 0.40397 149. BD*( 1) C 1 - H 12 0.00409 0.40286 150. BD*( 1) C 2 - C 3 0.02331 0.38100 151. BD*( 1) C 2 - O 7 0.03146 0.27980 152. BD*( 1) C 2 - H 9 0.03704 0.37517 153. BD*( 1) C 3 - H 4 0.00646 0.39291 154. BD*( 1) C 3 - H 5 0.00659 0.39668 155. BD*( 1) C 3 - H 6 0.00938 0.39929 156. BD*( 1) O 7 - H 8 0.00631 0.43349 ------------------------------- Total Lewis 33.79704 ( 99.4030%) Valence non-Lewis 0.15653 ( 0.4604%) Rydberg non-Lewis 0.04643 ( 0.1366%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H8O1\BESSELMAN\13-Mar-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C3H8O isopropanol\\0,1\C\C,1,1.519511814\C,2,1.525289372,1,11 2.7329133\H,3,1.094184543,2,111.1012361,1,179.1800988,0\H,3,1.09312734 4,2,110.8634207,1,-61.28168233,0\H,3,1.092692452,2,110.4108624,1,59.07 197029,0\O,2,1.435564818,1,106.3340188,3,122.0763985,0\H,7,0.9634741,2 ,108.7742844,1,-178.8179104,0\H,2,1.099082965,1,108.7430323,3,-120.893 1525,0\H,1,1.091119268,2,110.4226271,3,-179.1772133,0\H,1,1.092695875, 2,110.2846475,3,-59.5620768,0\H,1,1.09216574,2,110.6623202,3,60.609294 77,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-194.4287776\RMSD=4.463e-0 9\Dipole=0.3202563,-0.4598767,0.3670269\Quadrupole=-1.1822377,-1.03828 94,2.2205271,0.8376916,-0.7623021,0.7019855\PG=C01 [X(C3H8O1)]\\@ The archive entry for this job was punched. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 13 13:30:43 2024.